Starting phenix.real_space_refine (version: dev) on Tue Apr 12 03:53:47 2022 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5hx2_8064/04_2022/5hx2_8064.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5hx2_8064/04_2022/5hx2_8064.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5hx2_8064/04_2022/5hx2_8064.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5hx2_8064/04_2022/5hx2_8064.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5hx2_8064/04_2022/5hx2_8064.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5hx2_8064/04_2022/5hx2_8064.pdb" } resolution = 3.8 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= 0.011 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 TYR 61": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 67": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 254": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 306": "NH1" <-> "NH2" Residue "A TYR 508": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 514": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 578": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 646": "NH1" <-> "NH2" Residue "A ARG 691": "NH1" <-> "NH2" Residue "A TYR 744": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 859": "NH1" <-> "NH2" Residue "A TYR 862": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 17": "NH1" <-> "NH2" Residue "B PHE 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 92": "NH1" <-> "NH2" Residue "B TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 192": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 225": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 132": "NH1" <-> "NH2" Residue "C TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 192": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 240": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 269": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 363": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 448": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 459": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 545": "NH1" <-> "NH2" Residue "D PHE 558": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 590": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 647": "NH1" <-> "NH2" Residue "E TYR 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 130": "NH1" <-> "NH2" Residue "E ARG 164": "NH1" <-> "NH2" Residue "E TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 211": "NH1" <-> "NH2" Residue "E TYR 224": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 225": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 352": "NH1" <-> "NH2" Residue "E PHE 363": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 491": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 501": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 30": "NH1" <-> "NH2" Residue "F GLU 57": "OE1" <-> "OE2" Residue "F TYR 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 61": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 67": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 254": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 306": "NH1" <-> "NH2" Residue "J TYR 508": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 514": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 578": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 646": "NH1" <-> "NH2" Residue "J ARG 691": "NH1" <-> "NH2" Residue "J TYR 744": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 859": "NH1" <-> "NH2" Residue "J TYR 862": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 17": "NH1" <-> "NH2" Residue "K PHE 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 92": "NH1" <-> "NH2" Residue "K TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 192": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 225": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 132": "NH1" <-> "NH2" Residue "L TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 192": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 240": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 269": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 363": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 448": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 459": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ARG 545": "NH1" <-> "NH2" Residue "M PHE 558": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 590": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ARG 647": "NH1" <-> "NH2" Residue "N TYR 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 130": "NH1" <-> "NH2" Residue "N ARG 164": "NH1" <-> "NH2" Residue "N TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 211": "NH1" <-> "NH2" Residue "N TYR 224": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 225": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 352": "NH1" <-> "NH2" Residue "N PHE 363": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 491": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 501": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ARG 30": "NH1" <-> "NH2" Residue "O GLU 57": "OE1" <-> "OE2" Residue "O TYR 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 61": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 67": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 254": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ARG 306": "NH1" <-> "NH2" Residue "S TYR 508": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 514": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 578": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ARG 646": "NH1" <-> "NH2" Residue "S ARG 691": "NH1" <-> "NH2" Residue "S TYR 744": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ARG 859": "NH1" <-> "NH2" Residue "S TYR 862": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ARG 17": "NH1" <-> "NH2" Residue "T PHE 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ARG 92": "NH1" <-> "NH2" Residue "T TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 192": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 225": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 132": "NH1" <-> "NH2" Residue "U TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 192": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 240": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 269": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 363": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 448": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 459": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ARG 545": "NH1" <-> "NH2" Residue "V PHE 558": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 590": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ARG 647": "NH1" <-> "NH2" Residue "W TYR 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ARG 130": "NH1" <-> "NH2" Residue "W ARG 164": "NH1" <-> "NH2" Residue "W TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ARG 211": "NH1" <-> "NH2" Residue "W TYR 224": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 225": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ARG 352": "NH1" <-> "NH2" Residue "W PHE 363": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 491": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 501": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ARG 30": "NH1" <-> "NH2" Residue "X GLU 57": "OE1" <-> "OE2" Residue "X TYR 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 TYR 61": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 67": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 254": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ARG 306": "NH1" <-> "NH2" Residue "1 TYR 508": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 514": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 578": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ARG 646": "NH1" <-> "NH2" Residue "1 ARG 691": "NH1" <-> "NH2" Residue "1 TYR 744": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ARG 859": "NH1" <-> "NH2" Residue "1 TYR 862": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ARG 17": "NH1" <-> "NH2" Residue "2 PHE 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ARG 92": "NH1" <-> "NH2" Residue "2 TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 192": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 225": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 TYR 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 TYR 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ARG 132": "NH1" <-> "NH2" Residue "3 TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 PHE 192": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 TYR 240": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 PHE 269": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 TYR 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 363": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 448": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 459": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ARG 545": "NH1" <-> "NH2" Residue "4 PHE 558": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 590": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ARG 647": "NH1" <-> "NH2" Residue "5 TYR 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ARG 130": "NH1" <-> "NH2" Residue "5 ARG 164": "NH1" <-> "NH2" Residue "5 TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ARG 211": "NH1" <-> "NH2" Residue "5 TYR 224": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 TYR 225": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ARG 352": "NH1" <-> "NH2" Residue "5 PHE 363": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 491": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 TYR 501": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 ARG 30": "NH1" <-> "NH2" Residue "6 GLU 57": "OE1" <-> "OE2" Residue "6 TYR 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 61": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 67": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 254": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ARG 306": "NH1" <-> "NH2" Residue "a TYR 508": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 514": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 578": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ARG 646": "NH1" <-> "NH2" Residue "a ARG 691": "NH1" <-> "NH2" Residue "a TYR 744": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ARG 859": "NH1" <-> "NH2" Residue "a TYR 862": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ARG 17": "NH1" <-> "NH2" Residue "b PHE 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ARG 92": "NH1" <-> "NH2" Residue "b TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 192": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 225": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ARG 132": "NH1" <-> "NH2" Residue "c TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 192": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 240": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 269": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 363": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 448": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 459": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ARG 545": "NH1" <-> "NH2" Residue "d PHE 558": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 590": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ARG 647": "NH1" <-> "NH2" Residue "e TYR 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ARG 130": "NH1" <-> "NH2" Residue "e ARG 164": "NH1" <-> "NH2" Residue "e TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ARG 211": "NH1" <-> "NH2" Residue "e TYR 224": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 225": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ARG 352": "NH1" <-> "NH2" Residue "e PHE 363": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 491": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 501": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ARG 30": "NH1" <-> "NH2" Residue "f GLU 57": "OE1" <-> "OE2" Residue "f TYR 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 61": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 67": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 254": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ARG 306": "NH1" <-> "NH2" Residue "j TYR 508": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 514": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 578": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ARG 646": "NH1" <-> "NH2" Residue "j ARG 691": "NH1" <-> "NH2" Residue "j TYR 744": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ARG 859": "NH1" <-> "NH2" Residue "j TYR 862": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ARG 17": "NH1" <-> "NH2" Residue "k PHE 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ARG 92": "NH1" <-> "NH2" Residue "k TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 192": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 225": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ARG 132": "NH1" <-> "NH2" Residue "l TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 192": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 240": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 269": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 363": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m TYR 448": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 459": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ARG 545": "NH1" <-> "NH2" Residue "m PHE 558": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m TYR 590": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ARG 647": "NH1" <-> "NH2" Residue "n TYR 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ARG 130": "NH1" <-> "NH2" Residue "n ARG 164": "NH1" <-> "NH2" Residue "n TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ARG 211": "NH1" <-> "NH2" Residue "n TYR 224": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 225": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ARG 352": "NH1" <-> "NH2" Residue "n PHE 363": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 491": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 501": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ARG 30": "NH1" <-> "NH2" Residue "o GLU 57": "OE1" <-> "OE2" Residue "o TYR 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.27s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-4553/modules/chem_data/mon_lib" Total number of atoms: 171672 Number of models: 1 Model: "" Number of chains: 54 Chain: "A" Number of atoms: 7511 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1030, 7511 Classifications: {'peptide': 1030} Incomplete info: {'truncation_to_alanine': 236} Link IDs: {'PTRANS': 42, 'TRANS': 987} Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 922 Unresolved non-hydrogen angles: 1150 Unresolved non-hydrogen dihedrals: 755 Unresolved non-hydrogen chiralities: 27 Planarities with less than four sites: {'GLN:plan1': 12, 'HIS:plan': 1, 'TYR:plan': 8, 'ASN:plan1': 21, 'TRP:plan': 2, 'ASP:plan': 41, 'PHE:plan': 9, 'GLU:plan': 52, 'ARG:plan': 18} Unresolved non-hydrogen planarities: 665 Chain: "B" Number of atoms: 2521 Number of conformers: 1 Conformer: "" Number of residues, atoms: 334, 2521 Classifications: {'peptide': 334} Incomplete info: {'truncation_to_alanine': 43} Link IDs: {'PTRANS': 28, 'TRANS': 305} Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 160 Unresolved non-hydrogen angles: 203 Unresolved non-hydrogen dihedrals: 134 Unresolved non-hydrogen chiralities: 11 Planarities with less than four sites: {'GLN:plan1': 2, 'TYR:plan': 1, 'ASN:plan1': 1, 'TRP:plan': 1, 'ASP:plan': 6, 'PHE:plan': 2, 'GLU:plan': 6, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 91 Chain: "C" Number of atoms: 2585 Number of conformers: 1 Conformer: "" Number of residues, atoms: 332, 2585 Classifications: {'peptide': 332} Incomplete info: {'truncation_to_alanine': 21} Link IDs: {'PTRANS': 28, 'TRANS': 303} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 73 Unresolved non-hydrogen angles: 90 Unresolved non-hydrogen dihedrals: 57 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 9, 'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 48 Chain: "D" Number of atoms: 4845 Number of conformers: 1 Conformer: "" Number of residues, atoms: 647, 4845 Classifications: {'peptide': 647} Incomplete info: {'truncation_to_alanine': 90} Link IDs: {'PTRANS': 23, 'TRANS': 623} Chain breaks: 1 Unresolved chain link angles: 4 Unresolved non-hydrogen bonds: 331 Unresolved non-hydrogen angles: 416 Unresolved non-hydrogen dihedrals: 266 Unresolved non-hydrogen chiralities: 17 Planarities with less than four sites: {'GLN:plan1': 3, 'TYR:plan': 3, 'ASN:plan1': 7, 'ASP:plan': 12, 'PHE:plan': 3, 'GLU:plan': 17, 'ARG:plan': 9} Unresolved non-hydrogen planarities: 221 Chain: "E" Number of atoms: 4660 Number of conformers: 1 Conformer: "" Number of residues, atoms: 634, 4660 Classifications: {'peptide': 634} Incomplete info: {'backbone_only': 1, 'truncation_to_alanine': 116} Link IDs: {'PTRANS': 22, 'TRANS': 611} Unresolved non-hydrogen bonds: 401 Unresolved non-hydrogen angles: 514 Unresolved non-hydrogen dihedrals: 307 Unresolved non-hydrogen chiralities: 31 Planarities with less than four sites: {'GLN:plan1': 6, 'TYR:plan': 2, 'ASN:plan1': 14, 'TRP:plan': 1, 'ASP:plan': 22, 'PHE:plan': 3, 'GLU:plan': 15, 'ARG:plan': 8} Unresolved non-hydrogen planarities: 273 Chain: "F" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 192, 1495 Classifications: {'peptide': 192} Incomplete info: {'truncation_to_alanine': 26} Link IDs: {'PTRANS': 9, 'TRANS': 182} Unresolved chain link angles: 2 Unresolved non-hydrogen bonds: 103 Unresolved non-hydrogen angles: 126 Unresolved non-hydrogen dihedrals: 85 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1, 'ASN:plan1': 4, 'ASP:plan': 2, 'GLU:plan': 5, 'ARG:plan': 3} Unresolved non-hydrogen planarities: 64 Chain: "G" Number of atoms: 1665 Number of conformers: 1 Conformer: "" Number of residues, atoms: 340, 1665 Classifications: {'peptide': 340} Incomplete info: {'truncation_to_alanine': 283} Link IDs: {'PTRANS': 18, 'TRANS': 321} Chain breaks: 1 Unresolved chain link angles: 18 Unresolved non-hydrogen bonds: 1003 Unresolved non-hydrogen angles: 1324 Unresolved non-hydrogen dihedrals: 832 Unresolved non-hydrogen chiralities: 98 Planarities with less than four sites: {'GLN:plan1': 8, 'HIS:plan': 2, 'TYR:plan': 18, 'ASN:plan1': 32, 'TRP:plan': 8, 'ASP:plan': 23, 'PHE:plan': 9, 'GLU:plan': 16, 'ARG:plan': 10} Unresolved non-hydrogen planarities: 573 Chain: "H" Number of atoms: 1665 Number of conformers: 1 Conformer: "" Number of residues, atoms: 340, 1665 Classifications: {'peptide': 340} Incomplete info: {'truncation_to_alanine': 283} Link IDs: {'PTRANS': 18, 'TRANS': 321} Chain breaks: 1 Unresolved chain link angles: 18 Unresolved non-hydrogen bonds: 1003 Unresolved non-hydrogen angles: 1324 Unresolved non-hydrogen dihedrals: 832 Unresolved non-hydrogen chiralities: 98 Planarities with less than four sites: {'GLN:plan1': 8, 'HIS:plan': 2, 'TYR:plan': 18, 'ASN:plan1': 32, 'TRP:plan': 8, 'ASP:plan': 23, 'PHE:plan': 9, 'GLU:plan': 16, 'ARG:plan': 10} Unresolved non-hydrogen planarities: 573 Chain: "I" Number of atoms: 1665 Number of conformers: 1 Conformer: "" Number of residues, atoms: 340, 1665 Classifications: {'peptide': 340} Incomplete info: {'truncation_to_alanine': 283} Link IDs: {'PTRANS': 18, 'TRANS': 321} Chain breaks: 1 Unresolved chain link angles: 18 Unresolved non-hydrogen bonds: 1003 Unresolved non-hydrogen angles: 1324 Unresolved non-hydrogen dihedrals: 832 Unresolved non-hydrogen chiralities: 98 Planarities with less than four sites: {'GLN:plan1': 8, 'HIS:plan': 2, 'TYR:plan': 18, 'ASN:plan1': 32, 'TRP:plan': 8, 'ASP:plan': 23, 'PHE:plan': 9, 'GLU:plan': 16, 'ARG:plan': 10} Unresolved non-hydrogen planarities: 573 Chain: "J" Number of atoms: 7511 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1030, 7511 Classifications: {'peptide': 1030} Incomplete info: {'truncation_to_alanine': 236} Link IDs: {'PTRANS': 42, 'TRANS': 987} Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 922 Unresolved non-hydrogen angles: 1150 Unresolved non-hydrogen dihedrals: 755 Unresolved non-hydrogen chiralities: 27 Planarities with less than four sites: {'GLN:plan1': 12, 'HIS:plan': 1, 'TYR:plan': 8, 'ASN:plan1': 21, 'TRP:plan': 2, 'ASP:plan': 41, 'PHE:plan': 9, 'GLU:plan': 52, 'ARG:plan': 18} Unresolved non-hydrogen planarities: 665 Chain: "K" Number of atoms: 2521 Number of conformers: 1 Conformer: "" Number of residues, atoms: 334, 2521 Classifications: {'peptide': 334} Incomplete info: {'truncation_to_alanine': 43} Link IDs: {'PTRANS': 28, 'TRANS': 305} Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 160 Unresolved non-hydrogen angles: 203 Unresolved non-hydrogen dihedrals: 134 Unresolved non-hydrogen chiralities: 11 Planarities with less than four sites: {'GLN:plan1': 2, 'TYR:plan': 1, 'ASN:plan1': 1, 'TRP:plan': 1, 'ASP:plan': 6, 'PHE:plan': 2, 'GLU:plan': 6, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 91 Chain: "L" Number of atoms: 2585 Number of conformers: 1 Conformer: "" Number of residues, atoms: 332, 2585 Classifications: {'peptide': 332} Incomplete info: {'truncation_to_alanine': 21} Link IDs: {'PTRANS': 28, 'TRANS': 303} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 73 Unresolved non-hydrogen angles: 90 Unresolved non-hydrogen dihedrals: 57 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 9, 'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 48 Chain: "M" Number of atoms: 4845 Number of conformers: 1 Conformer: "" Number of residues, atoms: 647, 4845 Classifications: {'peptide': 647} Incomplete info: {'truncation_to_alanine': 90} Link IDs: {'PTRANS': 23, 'TRANS': 623} Chain breaks: 1 Unresolved chain link angles: 4 Unresolved non-hydrogen bonds: 331 Unresolved non-hydrogen angles: 416 Unresolved non-hydrogen dihedrals: 266 Unresolved non-hydrogen chiralities: 17 Planarities with less than four sites: {'GLN:plan1': 3, 'TYR:plan': 3, 'ASN:plan1': 7, 'ASP:plan': 12, 'PHE:plan': 3, 'GLU:plan': 17, 'ARG:plan': 9} Unresolved non-hydrogen planarities: 221 Chain: "N" Number of atoms: 4660 Number of conformers: 1 Conformer: "" Number of residues, atoms: 634, 4660 Classifications: {'peptide': 634} Incomplete info: {'backbone_only': 1, 'truncation_to_alanine': 116} Link IDs: {'PTRANS': 22, 'TRANS': 611} Unresolved non-hydrogen bonds: 401 Unresolved non-hydrogen angles: 514 Unresolved non-hydrogen dihedrals: 307 Unresolved non-hydrogen chiralities: 31 Planarities with less than four sites: {'GLN:plan1': 6, 'TYR:plan': 2, 'ASN:plan1': 14, 'TRP:plan': 1, 'ASP:plan': 22, 'PHE:plan': 3, 'GLU:plan': 15, 'ARG:plan': 8} Unresolved non-hydrogen planarities: 273 Chain: "O" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 192, 1495 Classifications: {'peptide': 192} Incomplete info: {'truncation_to_alanine': 26} Link IDs: {'PTRANS': 9, 'TRANS': 182} Unresolved chain link angles: 2 Unresolved non-hydrogen bonds: 103 Unresolved non-hydrogen angles: 126 Unresolved non-hydrogen dihedrals: 85 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1, 'ASN:plan1': 4, 'ASP:plan': 2, 'GLU:plan': 5, 'ARG:plan': 3} Unresolved non-hydrogen planarities: 64 Chain: "P" Number of atoms: 1665 Number of conformers: 1 Conformer: "" Number of residues, atoms: 340, 1665 Classifications: {'peptide': 340} Incomplete info: {'truncation_to_alanine': 283} Link IDs: {'PTRANS': 18, 'TRANS': 321} Chain breaks: 1 Unresolved chain link angles: 18 Unresolved non-hydrogen bonds: 1003 Unresolved non-hydrogen angles: 1324 Unresolved non-hydrogen dihedrals: 832 Unresolved non-hydrogen chiralities: 98 Planarities with less than four sites: {'GLN:plan1': 8, 'HIS:plan': 2, 'TYR:plan': 18, 'ASN:plan1': 32, 'TRP:plan': 8, 'ASP:plan': 23, 'PHE:plan': 9, 'GLU:plan': 16, 'ARG:plan': 10} Unresolved non-hydrogen planarities: 573 Chain: "Q" Number of atoms: 1665 Number of conformers: 1 Conformer: "" Number of residues, atoms: 340, 1665 Classifications: {'peptide': 340} Incomplete info: {'truncation_to_alanine': 283} Link IDs: {'PTRANS': 18, 'TRANS': 321} Chain breaks: 1 Unresolved chain link angles: 18 Unresolved non-hydrogen bonds: 1003 Unresolved non-hydrogen angles: 1324 Unresolved non-hydrogen dihedrals: 832 Unresolved non-hydrogen chiralities: 98 Planarities with less than four sites: {'GLN:plan1': 8, 'HIS:plan': 2, 'TYR:plan': 18, 'ASN:plan1': 32, 'TRP:plan': 8, 'ASP:plan': 23, 'PHE:plan': 9, 'GLU:plan': 16, 'ARG:plan': 10} Unresolved non-hydrogen planarities: 573 Chain: "R" Number of atoms: 1665 Number of conformers: 1 Conformer: "" Number of residues, atoms: 340, 1665 Classifications: {'peptide': 340} Incomplete info: {'truncation_to_alanine': 283} Link IDs: {'PTRANS': 18, 'TRANS': 321} Chain breaks: 1 Unresolved chain link angles: 18 Unresolved non-hydrogen bonds: 1003 Unresolved non-hydrogen angles: 1324 Unresolved non-hydrogen dihedrals: 832 Unresolved non-hydrogen chiralities: 98 Planarities with less than four sites: {'GLN:plan1': 8, 'HIS:plan': 2, 'TYR:plan': 18, 'ASN:plan1': 32, 'TRP:plan': 8, 'ASP:plan': 23, 'PHE:plan': 9, 'GLU:plan': 16, 'ARG:plan': 10} Unresolved non-hydrogen planarities: 573 Chain: "S" Number of atoms: 7511 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1030, 7511 Classifications: {'peptide': 1030} Incomplete info: {'truncation_to_alanine': 236} Link IDs: {'PTRANS': 42, 'TRANS': 987} Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 922 Unresolved non-hydrogen angles: 1150 Unresolved non-hydrogen dihedrals: 755 Unresolved non-hydrogen chiralities: 27 Planarities with less than four sites: {'GLN:plan1': 12, 'HIS:plan': 1, 'TYR:plan': 8, 'ASN:plan1': 21, 'TRP:plan': 2, 'ASP:plan': 41, 'PHE:plan': 9, 'GLU:plan': 52, 'ARG:plan': 18} Unresolved non-hydrogen planarities: 665 Chain: "T" Number of atoms: 2521 Number of conformers: 1 Conformer: "" Number of residues, atoms: 334, 2521 Classifications: {'peptide': 334} Incomplete info: {'truncation_to_alanine': 43} Link IDs: {'PTRANS': 28, 'TRANS': 305} Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 160 Unresolved non-hydrogen angles: 203 Unresolved non-hydrogen dihedrals: 134 Unresolved non-hydrogen chiralities: 11 Planarities with less than four sites: {'GLN:plan1': 2, 'TYR:plan': 1, 'ASN:plan1': 1, 'TRP:plan': 1, 'ASP:plan': 6, 'PHE:plan': 2, 'GLU:plan': 6, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 91 Chain: "U" Number of atoms: 2585 Number of conformers: 1 Conformer: "" Number of residues, atoms: 332, 2585 Classifications: {'peptide': 332} Incomplete info: {'truncation_to_alanine': 21} Link IDs: {'PTRANS': 28, 'TRANS': 303} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 73 Unresolved non-hydrogen angles: 90 Unresolved non-hydrogen dihedrals: 57 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 9, 'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 48 Chain: "V" Number of atoms: 4845 Number of conformers: 1 Conformer: "" Number of residues, atoms: 647, 4845 Classifications: {'peptide': 647} Incomplete info: {'truncation_to_alanine': 90} Link IDs: {'PTRANS': 23, 'TRANS': 623} Chain breaks: 1 Unresolved chain link angles: 4 Unresolved non-hydrogen bonds: 331 Unresolved non-hydrogen angles: 416 Unresolved non-hydrogen dihedrals: 266 Unresolved non-hydrogen chiralities: 17 Planarities with less than four sites: {'GLN:plan1': 3, 'TYR:plan': 3, 'ASN:plan1': 7, 'ASP:plan': 12, 'PHE:plan': 3, 'GLU:plan': 17, 'ARG:plan': 9} Unresolved non-hydrogen planarities: 221 Chain: "W" Number of atoms: 4660 Number of conformers: 1 Conformer: "" Number of residues, atoms: 634, 4660 Classifications: {'peptide': 634} Incomplete info: {'backbone_only': 1, 'truncation_to_alanine': 116} Link IDs: {'PTRANS': 22, 'TRANS': 611} Unresolved non-hydrogen bonds: 401 Unresolved non-hydrogen angles: 514 Unresolved non-hydrogen dihedrals: 307 Unresolved non-hydrogen chiralities: 31 Planarities with less than four sites: {'GLN:plan1': 6, 'TYR:plan': 2, 'ASN:plan1': 14, 'TRP:plan': 1, 'ASP:plan': 22, 'PHE:plan': 3, 'GLU:plan': 15, 'ARG:plan': 8} Unresolved non-hydrogen planarities: 273 Chain: "X" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 192, 1495 Classifications: {'peptide': 192} Incomplete info: {'truncation_to_alanine': 26} Link IDs: {'PTRANS': 9, 'TRANS': 182} Unresolved chain link angles: 2 Unresolved non-hydrogen bonds: 103 Unresolved non-hydrogen angles: 126 Unresolved non-hydrogen dihedrals: 85 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1, 'ASN:plan1': 4, 'ASP:plan': 2, 'GLU:plan': 5, 'ARG:plan': 3} Unresolved non-hydrogen planarities: 64 Chain: "Y" Number of atoms: 1665 Number of conformers: 1 Conformer: "" Number of residues, atoms: 340, 1665 Classifications: {'peptide': 340} Incomplete info: {'truncation_to_alanine': 283} Link IDs: {'PTRANS': 18, 'TRANS': 321} Chain breaks: 1 Unresolved chain link angles: 18 Unresolved non-hydrogen bonds: 1003 Unresolved non-hydrogen angles: 1324 Unresolved non-hydrogen dihedrals: 832 Unresolved non-hydrogen chiralities: 98 Planarities with less than four sites: {'GLN:plan1': 8, 'HIS:plan': 2, 'TYR:plan': 18, 'ASN:plan1': 32, 'TRP:plan': 8, 'ASP:plan': 23, 'PHE:plan': 9, 'GLU:plan': 16, 'ARG:plan': 10} Unresolved non-hydrogen planarities: 573 Chain: "Z" Number of atoms: 1665 Number of conformers: 1 Conformer: "" Number of residues, atoms: 340, 1665 Classifications: {'peptide': 340} Incomplete info: {'truncation_to_alanine': 283} Link IDs: {'PTRANS': 18, 'TRANS': 321} Chain breaks: 1 Unresolved chain link angles: 18 Unresolved non-hydrogen bonds: 1003 Unresolved non-hydrogen angles: 1324 Unresolved non-hydrogen dihedrals: 832 Unresolved non-hydrogen chiralities: 98 Planarities with less than four sites: {'GLN:plan1': 8, 'HIS:plan': 2, 'TYR:plan': 18, 'ASN:plan1': 32, 'TRP:plan': 8, 'ASP:plan': 23, 'PHE:plan': 9, 'GLU:plan': 16, 'ARG:plan': 10} Unresolved non-hydrogen planarities: 573 Chain: "0" Number of atoms: 1665 Number of conformers: 1 Conformer: "" Number of residues, atoms: 340, 1665 Classifications: {'peptide': 340} Incomplete info: {'truncation_to_alanine': 283} Link IDs: {'PTRANS': 18, 'TRANS': 321} Chain breaks: 1 Unresolved chain link angles: 18 Unresolved non-hydrogen bonds: 1003 Unresolved non-hydrogen angles: 1324 Unresolved non-hydrogen dihedrals: 832 Unresolved non-hydrogen chiralities: 98 Planarities with less than four sites: {'GLN:plan1': 8, 'HIS:plan': 2, 'TYR:plan': 18, 'ASN:plan1': 32, 'TRP:plan': 8, 'ASP:plan': 23, 'PHE:plan': 9, 'GLU:plan': 16, 'ARG:plan': 10} Unresolved non-hydrogen planarities: 573 Chain: "1" Number of atoms: 7511 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1030, 7511 Classifications: {'peptide': 1030} Incomplete info: {'truncation_to_alanine': 236} Link IDs: {'PTRANS': 42, 'TRANS': 987} Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 922 Unresolved non-hydrogen angles: 1150 Unresolved non-hydrogen dihedrals: 755 Unresolved non-hydrogen chiralities: 27 Planarities with less than four sites: {'GLN:plan1': 12, 'HIS:plan': 1, 'TYR:plan': 8, 'ASN:plan1': 21, 'TRP:plan': 2, 'ASP:plan': 41, 'PHE:plan': 9, 'GLU:plan': 52, 'ARG:plan': 18} Unresolved non-hydrogen planarities: 665 Chain: "2" Number of atoms: 2521 Number of conformers: 1 Conformer: "" Number of residues, atoms: 334, 2521 Classifications: {'peptide': 334} Incomplete info: {'truncation_to_alanine': 43} Link IDs: {'PTRANS': 28, 'TRANS': 305} Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 160 Unresolved non-hydrogen angles: 203 Unresolved non-hydrogen dihedrals: 134 Unresolved non-hydrogen chiralities: 11 Planarities with less than four sites: {'GLN:plan1': 2, 'TYR:plan': 1, 'ASN:plan1': 1, 'TRP:plan': 1, 'ASP:plan': 6, 'PHE:plan': 2, 'GLU:plan': 6, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 91 Chain: "3" Number of atoms: 2585 Number of conformers: 1 Conformer: "" Number of residues, atoms: 332, 2585 Classifications: {'peptide': 332} Incomplete info: {'truncation_to_alanine': 21} Link IDs: {'PTRANS': 28, 'TRANS': 303} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 73 Unresolved non-hydrogen angles: 90 Unresolved non-hydrogen dihedrals: 57 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 9, 'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 48 Chain: "4" Number of atoms: 4845 Number of conformers: 1 Conformer: "" Number of residues, atoms: 647, 4845 Classifications: {'peptide': 647} Incomplete info: {'truncation_to_alanine': 90} Link IDs: {'PTRANS': 23, 'TRANS': 623} Chain breaks: 1 Unresolved chain link angles: 4 Unresolved non-hydrogen bonds: 331 Unresolved non-hydrogen angles: 416 Unresolved non-hydrogen dihedrals: 266 Unresolved non-hydrogen chiralities: 17 Planarities with less than four sites: {'GLN:plan1': 3, 'TYR:plan': 3, 'ASN:plan1': 7, 'ASP:plan': 12, 'PHE:plan': 3, 'GLU:plan': 17, 'ARG:plan': 9} Unresolved non-hydrogen planarities: 221 Chain: "5" Number of atoms: 4660 Number of conformers: 1 Conformer: "" Number of residues, atoms: 634, 4660 Classifications: {'peptide': 634} Incomplete info: {'backbone_only': 1, 'truncation_to_alanine': 116} Link IDs: {'PTRANS': 22, 'TRANS': 611} Unresolved non-hydrogen bonds: 401 Unresolved non-hydrogen angles: 514 Unresolved non-hydrogen dihedrals: 307 Unresolved non-hydrogen chiralities: 31 Planarities with less than four sites: {'GLN:plan1': 6, 'TYR:plan': 2, 'ASN:plan1': 14, 'TRP:plan': 1, 'ASP:plan': 22, 'PHE:plan': 3, 'GLU:plan': 15, 'ARG:plan': 8} Unresolved non-hydrogen planarities: 273 Chain: "6" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 192, 1495 Classifications: {'peptide': 192} Incomplete info: {'truncation_to_alanine': 26} Link IDs: {'PTRANS': 9, 'TRANS': 182} Unresolved chain link angles: 2 Unresolved non-hydrogen bonds: 103 Unresolved non-hydrogen angles: 126 Unresolved non-hydrogen dihedrals: 85 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1, 'ASN:plan1': 4, 'ASP:plan': 2, 'GLU:plan': 5, 'ARG:plan': 3} Unresolved non-hydrogen planarities: 64 Chain: "7" Number of atoms: 1665 Number of conformers: 1 Conformer: "" Number of residues, atoms: 340, 1665 Classifications: {'peptide': 340} Incomplete info: {'truncation_to_alanine': 283} Link IDs: {'PTRANS': 18, 'TRANS': 321} Chain breaks: 1 Unresolved chain link angles: 18 Unresolved non-hydrogen bonds: 1003 Unresolved non-hydrogen angles: 1324 Unresolved non-hydrogen dihedrals: 832 Unresolved non-hydrogen chiralities: 98 Planarities with less than four sites: {'GLN:plan1': 8, 'HIS:plan': 2, 'TYR:plan': 18, 'ASN:plan1': 32, 'TRP:plan': 8, 'ASP:plan': 23, 'PHE:plan': 9, 'GLU:plan': 16, 'ARG:plan': 10} Unresolved non-hydrogen planarities: 573 Chain: "8" Number of atoms: 1665 Number of conformers: 1 Conformer: "" Number of residues, atoms: 340, 1665 Classifications: {'peptide': 340} Incomplete info: {'truncation_to_alanine': 283} Link IDs: {'PTRANS': 18, 'TRANS': 321} Chain breaks: 1 Unresolved chain link angles: 18 Unresolved non-hydrogen bonds: 1003 Unresolved non-hydrogen angles: 1324 Unresolved non-hydrogen dihedrals: 832 Unresolved non-hydrogen chiralities: 98 Planarities with less than four sites: {'GLN:plan1': 8, 'HIS:plan': 2, 'TYR:plan': 18, 'ASN:plan1': 32, 'TRP:plan': 8, 'ASP:plan': 23, 'PHE:plan': 9, 'GLU:plan': 16, 'ARG:plan': 10} Unresolved non-hydrogen planarities: 573 Chain: "9" Number of atoms: 1665 Number of conformers: 1 Conformer: "" Number of residues, atoms: 340, 1665 Classifications: {'peptide': 340} Incomplete info: {'truncation_to_alanine': 283} Link IDs: {'PTRANS': 18, 'TRANS': 321} Chain breaks: 1 Unresolved chain link angles: 18 Unresolved non-hydrogen bonds: 1003 Unresolved non-hydrogen angles: 1324 Unresolved non-hydrogen dihedrals: 832 Unresolved non-hydrogen chiralities: 98 Planarities with less than four sites: {'GLN:plan1': 8, 'HIS:plan': 2, 'TYR:plan': 18, 'ASN:plan1': 32, 'TRP:plan': 8, 'ASP:plan': 23, 'PHE:plan': 9, 'GLU:plan': 16, 'ARG:plan': 10} Unresolved non-hydrogen planarities: 573 Chain: "a" Number of atoms: 7511 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1030, 7511 Classifications: {'peptide': 1030} Incomplete info: {'truncation_to_alanine': 236} Link IDs: {'PTRANS': 42, 'TRANS': 987} Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 922 Unresolved non-hydrogen angles: 1150 Unresolved non-hydrogen dihedrals: 755 Unresolved non-hydrogen chiralities: 27 Planarities with less than four sites: {'GLN:plan1': 12, 'HIS:plan': 1, 'TYR:plan': 8, 'ASN:plan1': 21, 'TRP:plan': 2, 'ASP:plan': 41, 'PHE:plan': 9, 'GLU:plan': 52, 'ARG:plan': 18} Unresolved non-hydrogen planarities: 665 Chain: "b" Number of atoms: 2521 Number of conformers: 1 Conformer: "" Number of residues, atoms: 334, 2521 Classifications: {'peptide': 334} Incomplete info: {'truncation_to_alanine': 43} Link IDs: {'PTRANS': 28, 'TRANS': 305} Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 160 Unresolved non-hydrogen angles: 203 Unresolved non-hydrogen dihedrals: 134 Unresolved non-hydrogen chiralities: 11 Planarities with less than four sites: {'GLN:plan1': 2, 'TYR:plan': 1, 'ASN:plan1': 1, 'TRP:plan': 1, 'ASP:plan': 6, 'PHE:plan': 2, 'GLU:plan': 6, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 91 Chain: "c" Number of atoms: 2585 Number of conformers: 1 Conformer: "" Number of residues, atoms: 332, 2585 Classifications: {'peptide': 332} Incomplete info: {'truncation_to_alanine': 21} Link IDs: {'PTRANS': 28, 'TRANS': 303} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 73 Unresolved non-hydrogen angles: 90 Unresolved non-hydrogen dihedrals: 57 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 9, 'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 48 Chain: "d" Number of atoms: 4845 Number of conformers: 1 Conformer: "" Number of residues, atoms: 647, 4845 Classifications: {'peptide': 647} Incomplete info: {'truncation_to_alanine': 90} Link IDs: {'PTRANS': 23, 'TRANS': 623} Chain breaks: 1 Unresolved chain link angles: 4 Unresolved non-hydrogen bonds: 331 Unresolved non-hydrogen angles: 416 Unresolved non-hydrogen dihedrals: 266 Unresolved non-hydrogen chiralities: 17 Planarities with less than four sites: {'GLN:plan1': 3, 'TYR:plan': 3, 'ASN:plan1': 7, 'ASP:plan': 12, 'PHE:plan': 3, 'GLU:plan': 17, 'ARG:plan': 9} Unresolved non-hydrogen planarities: 221 Chain: "e" Number of atoms: 4660 Number of conformers: 1 Conformer: "" Number of residues, atoms: 634, 4660 Classifications: {'peptide': 634} Incomplete info: {'backbone_only': 1, 'truncation_to_alanine': 116} Link IDs: {'PTRANS': 22, 'TRANS': 611} Unresolved non-hydrogen bonds: 401 Unresolved non-hydrogen angles: 514 Unresolved non-hydrogen dihedrals: 307 Unresolved non-hydrogen chiralities: 31 Planarities with less than four sites: {'GLN:plan1': 6, 'TYR:plan': 2, 'ASN:plan1': 14, 'TRP:plan': 1, 'ASP:plan': 22, 'PHE:plan': 3, 'GLU:plan': 15, 'ARG:plan': 8} Unresolved non-hydrogen planarities: 273 Chain: "f" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 192, 1495 Classifications: {'peptide': 192} Incomplete info: {'truncation_to_alanine': 26} Link IDs: {'PTRANS': 9, 'TRANS': 182} Unresolved chain link angles: 2 Unresolved non-hydrogen bonds: 103 Unresolved non-hydrogen angles: 126 Unresolved non-hydrogen dihedrals: 85 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1, 'ASN:plan1': 4, 'ASP:plan': 2, 'GLU:plan': 5, 'ARG:plan': 3} Unresolved non-hydrogen planarities: 64 Chain: "g" Number of atoms: 1665 Number of conformers: 1 Conformer: "" Number of residues, atoms: 340, 1665 Classifications: {'peptide': 340} Incomplete info: {'truncation_to_alanine': 283} Link IDs: {'PTRANS': 18, 'TRANS': 321} Chain breaks: 1 Unresolved chain link angles: 18 Unresolved non-hydrogen bonds: 1003 Unresolved non-hydrogen angles: 1324 Unresolved non-hydrogen dihedrals: 832 Unresolved non-hydrogen chiralities: 98 Planarities with less than four sites: {'GLN:plan1': 8, 'HIS:plan': 2, 'TYR:plan': 18, 'ASN:plan1': 32, 'TRP:plan': 8, 'ASP:plan': 23, 'PHE:plan': 9, 'GLU:plan': 16, 'ARG:plan': 10} Unresolved non-hydrogen planarities: 573 Chain: "h" Number of atoms: 1665 Number of conformers: 1 Conformer: "" Number of residues, atoms: 340, 1665 Classifications: {'peptide': 340} Incomplete info: {'truncation_to_alanine': 283} Link IDs: {'PTRANS': 18, 'TRANS': 321} Chain breaks: 1 Unresolved chain link angles: 18 Unresolved non-hydrogen bonds: 1003 Unresolved non-hydrogen angles: 1324 Unresolved non-hydrogen dihedrals: 832 Unresolved non-hydrogen chiralities: 98 Planarities with less than four sites: {'GLN:plan1': 8, 'HIS:plan': 2, 'TYR:plan': 18, 'ASN:plan1': 32, 'TRP:plan': 8, 'ASP:plan': 23, 'PHE:plan': 9, 'GLU:plan': 16, 'ARG:plan': 10} Unresolved non-hydrogen planarities: 573 Chain: "i" Number of atoms: 1665 Number of conformers: 1 Conformer: "" Number of residues, atoms: 340, 1665 Classifications: {'peptide': 340} Incomplete info: {'truncation_to_alanine': 283} Link IDs: {'PTRANS': 18, 'TRANS': 321} Chain breaks: 1 Unresolved chain link angles: 18 Unresolved non-hydrogen bonds: 1003 Unresolved non-hydrogen angles: 1324 Unresolved non-hydrogen dihedrals: 832 Unresolved non-hydrogen chiralities: 98 Planarities with less than four sites: {'GLN:plan1': 8, 'HIS:plan': 2, 'TYR:plan': 18, 'ASN:plan1': 32, 'TRP:plan': 8, 'ASP:plan': 23, 'PHE:plan': 9, 'GLU:plan': 16, 'ARG:plan': 10} Unresolved non-hydrogen planarities: 573 Chain: "j" Number of atoms: 7511 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1030, 7511 Classifications: {'peptide': 1030} Incomplete info: {'truncation_to_alanine': 236} Link IDs: {'PTRANS': 42, 'TRANS': 987} Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 922 Unresolved non-hydrogen angles: 1150 Unresolved non-hydrogen dihedrals: 755 Unresolved non-hydrogen chiralities: 27 Planarities with less than four sites: {'GLN:plan1': 12, 'HIS:plan': 1, 'TYR:plan': 8, 'ASN:plan1': 21, 'TRP:plan': 2, 'ASP:plan': 41, 'PHE:plan': 9, 'GLU:plan': 52, 'ARG:plan': 18} Unresolved non-hydrogen planarities: 665 Chain: "k" Number of atoms: 2521 Number of conformers: 1 Conformer: "" Number of residues, atoms: 334, 2521 Classifications: {'peptide': 334} Incomplete info: {'truncation_to_alanine': 43} Link IDs: {'PTRANS': 28, 'TRANS': 305} Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 160 Unresolved non-hydrogen angles: 203 Unresolved non-hydrogen dihedrals: 134 Unresolved non-hydrogen chiralities: 11 Planarities with less than four sites: {'GLN:plan1': 2, 'TYR:plan': 1, 'ASN:plan1': 1, 'TRP:plan': 1, 'ASP:plan': 6, 'PHE:plan': 2, 'GLU:plan': 6, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 91 Chain: "l" Number of atoms: 2585 Number of conformers: 1 Conformer: "" Number of residues, atoms: 332, 2585 Classifications: {'peptide': 332} Incomplete info: {'truncation_to_alanine': 21} Link IDs: {'PTRANS': 28, 'TRANS': 303} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 73 Unresolved non-hydrogen angles: 90 Unresolved non-hydrogen dihedrals: 57 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 9, 'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 48 Chain: "m" Number of atoms: 4845 Number of conformers: 1 Conformer: "" Number of residues, atoms: 647, 4845 Classifications: {'peptide': 647} Incomplete info: {'truncation_to_alanine': 90} Link IDs: {'PTRANS': 23, 'TRANS': 623} Chain breaks: 1 Unresolved chain link angles: 4 Unresolved non-hydrogen bonds: 331 Unresolved non-hydrogen angles: 416 Unresolved non-hydrogen dihedrals: 266 Unresolved non-hydrogen chiralities: 17 Planarities with less than four sites: {'GLN:plan1': 3, 'TYR:plan': 3, 'ASN:plan1': 7, 'ASP:plan': 12, 'PHE:plan': 3, 'GLU:plan': 17, 'ARG:plan': 9} Unresolved non-hydrogen planarities: 221 Chain: "n" Number of atoms: 4660 Number of conformers: 1 Conformer: "" Number of residues, atoms: 634, 4660 Classifications: {'peptide': 634} Incomplete info: {'backbone_only': 1, 'truncation_to_alanine': 116} Link IDs: {'PTRANS': 22, 'TRANS': 611} Unresolved non-hydrogen bonds: 401 Unresolved non-hydrogen angles: 514 Unresolved non-hydrogen dihedrals: 307 Unresolved non-hydrogen chiralities: 31 Planarities with less than four sites: {'GLN:plan1': 6, 'TYR:plan': 2, 'ASN:plan1': 14, 'TRP:plan': 1, 'ASP:plan': 22, 'PHE:plan': 3, 'GLU:plan': 15, 'ARG:plan': 8} Unresolved non-hydrogen planarities: 273 Chain: "o" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 192, 1495 Classifications: {'peptide': 192} Incomplete info: {'truncation_to_alanine': 26} Link IDs: {'PTRANS': 9, 'TRANS': 182} Unresolved chain link angles: 2 Unresolved non-hydrogen bonds: 103 Unresolved non-hydrogen angles: 126 Unresolved non-hydrogen dihedrals: 85 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1, 'ASN:plan1': 4, 'ASP:plan': 2, 'GLU:plan': 5, 'ARG:plan': 3} Unresolved non-hydrogen planarities: 64 Chain: "p" Number of atoms: 1665 Number of conformers: 1 Conformer: "" Number of residues, atoms: 340, 1665 Classifications: {'peptide': 340} Incomplete info: {'truncation_to_alanine': 283} Link IDs: {'PTRANS': 18, 'TRANS': 321} Chain breaks: 1 Unresolved chain link angles: 18 Unresolved non-hydrogen bonds: 1003 Unresolved non-hydrogen angles: 1324 Unresolved non-hydrogen dihedrals: 832 Unresolved non-hydrogen chiralities: 98 Planarities with less than four sites: {'GLN:plan1': 8, 'HIS:plan': 2, 'TYR:plan': 18, 'ASN:plan1': 32, 'TRP:plan': 8, 'ASP:plan': 23, 'PHE:plan': 9, 'GLU:plan': 16, 'ARG:plan': 10} Unresolved non-hydrogen planarities: 573 Chain: "q" Number of atoms: 1665 Number of conformers: 1 Conformer: "" Number of residues, atoms: 340, 1665 Classifications: {'peptide': 340} Incomplete info: {'truncation_to_alanine': 283} Link IDs: {'PTRANS': 18, 'TRANS': 321} Chain breaks: 1 Unresolved chain link angles: 18 Unresolved non-hydrogen bonds: 1003 Unresolved non-hydrogen angles: 1324 Unresolved non-hydrogen dihedrals: 832 Unresolved non-hydrogen chiralities: 98 Planarities with less than four sites: {'GLN:plan1': 8, 'HIS:plan': 2, 'TYR:plan': 18, 'ASN:plan1': 32, 'TRP:plan': 8, 'ASP:plan': 23, 'PHE:plan': 9, 'GLU:plan': 16, 'ARG:plan': 10} Unresolved non-hydrogen planarities: 573 Chain: "r" Number of atoms: 1665 Number of conformers: 1 Conformer: "" Number of residues, atoms: 340, 1665 Classifications: {'peptide': 340} Incomplete info: {'truncation_to_alanine': 283} Link IDs: {'PTRANS': 18, 'TRANS': 321} Chain breaks: 1 Unresolved chain link angles: 18 Unresolved non-hydrogen bonds: 1003 Unresolved non-hydrogen angles: 1324 Unresolved non-hydrogen dihedrals: 832 Unresolved non-hydrogen chiralities: 98 Planarities with less than four sites: {'GLN:plan1': 8, 'HIS:plan': 2, 'TYR:plan': 18, 'ASN:plan1': 32, 'TRP:plan': 8, 'ASP:plan': 23, 'PHE:plan': 9, 'GLU:plan': 16, 'ARG:plan': 10} Unresolved non-hydrogen planarities: 573 Time building chain proxies: 61.88, per 1000 atoms: 0.36 Number of scatterers: 171672 At special positions: 0 Unit cell: (466.7, 474.5, 133.9, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 438 16.00 O 33072 8.00 N 29820 7.00 C 108342 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: 46.69 Conformation dependent library (CDL) restraints added in 20.4 seconds 49956 Ramachandran restraints generated. 24978 Oldfield, 0 Emsley, 24978 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 46848 Finding SS restraints... Secondary structure from input PDB file: 462 helices and 270 sheets defined 16.2% alpha, 7.3% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 5.14 Creating SS restraints... Processing helix chain 'A' and resid 119 through 127 Processing helix chain 'A' and resid 159 through 164 removed outlier: 4.008A pdb=" N ILE A 163 " --> pdb=" O ASP A 159 " (cutoff:3.500A) Processing helix chain 'A' and resid 264 through 281 removed outlier: 4.034A pdb=" N ASP A 268 " --> pdb=" O TRP A 264 " (cutoff:3.500A) removed outlier: 4.423A pdb=" N VAL A 269 " --> pdb=" O SER A 265 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N SER A 273 " --> pdb=" O VAL A 269 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N GLN A 274 " --> pdb=" O ARG A 270 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ALA A 279 " --> pdb=" O ASP A 275 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N LEU A 281 " --> pdb=" O THR A 277 " (cutoff:3.500A) Processing helix chain 'A' and resid 420 through 426 removed outlier: 3.933A pdb=" N ARG A 426 " --> pdb=" O GLU A 422 " (cutoff:3.500A) Processing helix chain 'A' and resid 451 through 453 No H-bonds generated for 'chain 'A' and resid 451 through 453' Processing helix chain 'A' and resid 458 through 463 removed outlier: 3.909A pdb=" N ALA A 462 " --> pdb=" O ASP A 458 " (cutoff:3.500A) Processing helix chain 'A' and resid 510 through 514 Processing helix chain 'A' and resid 518 through 522 removed outlier: 4.504A pdb=" N THR A 522 " --> pdb=" O LYS A 519 " (cutoff:3.500A) Processing helix chain 'A' and resid 645 through 651 removed outlier: 3.913A pdb=" N THR A 651 " --> pdb=" O PRO A 647 " (cutoff:3.500A) Processing helix chain 'A' and resid 661 through 676 removed outlier: 4.218A pdb=" N GLU A 665 " --> pdb=" O ASP A 661 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N PHE A 667 " --> pdb=" O ASN A 663 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ILE A 672 " --> pdb=" O CYS A 668 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N TYR A 674 " --> pdb=" O ALA A 670 " (cutoff:3.500A) Processing helix chain 'A' and resid 681 through 688 Processing helix chain 'A' and resid 706 through 712 Processing helix chain 'A' and resid 716 through 724 removed outlier: 3.950A pdb=" N ARG A 720 " --> pdb=" O ASN A 716 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ASP A 721 " --> pdb=" O ALA A 717 " (cutoff:3.500A) Processing helix chain 'A' and resid 731 through 738 Processing helix chain 'A' and resid 743 through 751 removed outlier: 3.856A pdb=" N LYS A 749 " --> pdb=" O LYS A 745 " (cutoff:3.500A) Processing helix chain 'A' and resid 851 through 857 Processing helix chain 'A' and resid 875 through 880 removed outlier: 4.043A pdb=" N ILE A 880 " --> pdb=" O LYS A 876 " (cutoff:3.500A) Processing helix chain 'B' and resid 14 through 27 removed outlier: 3.560A pdb=" N MET B 21 " --> pdb=" O ARG B 17 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N SER B 27 " --> pdb=" O ASN B 23 " (cutoff:3.500A) Processing helix chain 'B' and resid 64 through 75 removed outlier: 4.141A pdb=" N ASP B 70 " --> pdb=" O LEU B 66 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N MET B 71 " --> pdb=" O GLY B 67 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N TRP B 72 " --> pdb=" O VAL B 68 " (cutoff:3.500A) Processing helix chain 'B' and resid 195 through 203 removed outlier: 3.523A pdb=" N ASN B 201 " --> pdb=" O ASP B 197 " (cutoff:3.500A) Processing helix chain 'B' and resid 231 through 235 removed outlier: 4.193A pdb=" N ASP B 235 " --> pdb=" O GLN B 232 " (cutoff:3.500A) Processing helix chain 'C' and resid 13 through 25 removed outlier: 4.135A pdb=" N ARG C 17 " --> pdb=" O THR C 13 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N THR C 18 " --> pdb=" O SER C 14 " (cutoff:3.500A) Processing helix chain 'C' and resid 64 through 75 removed outlier: 3.561A pdb=" N ASP C 70 " --> pdb=" O LEU C 66 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N MET C 71 " --> pdb=" O GLY C 67 " (cutoff:3.500A) Processing helix chain 'C' and resid 82 through 84 No H-bonds generated for 'chain 'C' and resid 82 through 84' Processing helix chain 'C' and resid 149 through 155 Processing helix chain 'C' and resid 195 through 202 removed outlier: 3.956A pdb=" N ASN C 201 " --> pdb=" O ASP C 197 " (cutoff:3.500A) Processing helix chain 'C' and resid 220 through 224 Processing helix chain 'C' and resid 262 through 267 Processing helix chain 'C' and resid 298 through 302 Processing helix chain 'D' and resid 7 through 11 Processing helix chain 'D' and resid 26 through 38 removed outlier: 3.665A pdb=" N LYS D 30 " --> pdb=" O PHE D 26 " (cutoff:3.500A) Processing helix chain 'D' and resid 51 through 60 removed outlier: 4.424A pdb=" N CYS D 57 " --> pdb=" O LEU D 53 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N ASP D 58 " --> pdb=" O ASN D 54 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N LEU D 59 " --> pdb=" O VAL D 55 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N LEU D 60 " --> pdb=" O LEU D 56 " (cutoff:3.500A) Processing helix chain 'D' and resid 60 through 71 removed outlier: 3.764A pdb=" N GLN D 69 " --> pdb=" O LEU D 65 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLY D 71 " --> pdb=" O ILE D 67 " (cutoff:3.500A) Processing helix chain 'D' and resid 73 through 79 removed outlier: 3.898A pdb=" N PHE D 79 " --> pdb=" O VAL D 75 " (cutoff:3.500A) Processing helix chain 'D' and resid 85 through 92 removed outlier: 3.595A pdb=" N VAL D 89 " --> pdb=" O LEU D 85 " (cutoff:3.500A) Processing helix chain 'D' and resid 277 through 281 removed outlier: 3.867A pdb=" N ALA D 280 " --> pdb=" O GLY D 277 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N ASN D 281 " --> pdb=" O ALA D 278 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 277 through 281' Processing helix chain 'D' and resid 321 through 335 removed outlier: 3.536A pdb=" N ARG D 326 " --> pdb=" O ILE D 322 " (cutoff:3.500A) removed outlier: 4.310A pdb=" N GLU D 327 " --> pdb=" O GLU D 323 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N ILE D 331 " --> pdb=" O GLU D 327 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N LYS D 332 " --> pdb=" O LEU D 328 " (cutoff:3.500A) removed outlier: 4.322A pdb=" N ARG D 333 " --> pdb=" O GLY D 329 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N GLU D 334 " --> pdb=" O THR D 330 " (cutoff:3.500A) Processing helix chain 'D' and resid 341 through 349 removed outlier: 3.550A pdb=" N ASP D 346 " --> pdb=" O ALA D 342 " (cutoff:3.500A) Processing helix chain 'D' and resid 388 through 400 removed outlier: 3.723A pdb=" N ILE D 392 " --> pdb=" O GLN D 388 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N TYR D 399 " --> pdb=" O TYR D 395 " (cutoff:3.500A) Processing helix chain 'D' and resid 434 through 451 removed outlier: 3.871A pdb=" N ILE D 441 " --> pdb=" O GLU D 437 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N ASP D 442 " --> pdb=" O GLY D 438 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N LYS D 443 " --> pdb=" O GLN D 439 " (cutoff:3.500A) Processing helix chain 'D' and resid 460 through 469 removed outlier: 3.505A pdb=" N TYR D 467 " --> pdb=" O LYS D 463 " (cutoff:3.500A) Processing helix chain 'D' and resid 605 through 609 Processing helix chain 'D' and resid 612 through 616 Processing helix chain 'E' and resid 28 through 40 removed outlier: 3.551A pdb=" N ASN E 32 " --> pdb=" O GLU E 28 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ASN E 38 " --> pdb=" O ILE E 34 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N GLN E 40 " --> pdb=" O TRP E 36 " (cutoff:3.500A) Processing helix chain 'E' and resid 53 through 76 removed outlier: 3.942A pdb=" N LEU E 59 " --> pdb=" O VAL E 55 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N LEU E 60 " --> pdb=" O LEU E 56 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N LEU E 65 " --> pdb=" O ALA E 61 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N TYR E 66 " --> pdb=" O TYR E 62 " (cutoff:3.500A) removed outlier: 4.161A pdb=" N ASN E 72 " --> pdb=" O GLN E 68 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N TYR E 76 " --> pdb=" O ASN E 72 " (cutoff:3.500A) Processing helix chain 'E' and resid 86 through 95 Processing helix chain 'E' and resid 277 through 281 removed outlier: 3.579A pdb=" N ALA E 280 " --> pdb=" O GLY E 277 " (cutoff:3.500A) Processing helix chain 'E' and resid 303 through 307 removed outlier: 3.847A pdb=" N ASP E 306 " --> pdb=" O ASN E 303 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N ASP E 307 " --> pdb=" O PRO E 304 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 303 through 307' Processing helix chain 'E' and resid 321 through 333 removed outlier: 3.871A pdb=" N ILE E 325 " --> pdb=" O ASP E 321 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N ARG E 326 " --> pdb=" O ILE E 322 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N GLU E 327 " --> pdb=" O GLU E 323 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N LEU E 328 " --> pdb=" O ARG E 324 " (cutoff:3.500A) removed outlier: 3.916A pdb=" N GLY E 329 " --> pdb=" O ILE E 325 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N THR E 330 " --> pdb=" O ARG E 326 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N ARG E 333 " --> pdb=" O GLY E 329 " (cutoff:3.500A) Processing helix chain 'E' and resid 341 through 354 removed outlier: 3.776A pdb=" N TYR E 345 " --> pdb=" O THR E 341 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N ASP E 346 " --> pdb=" O ALA E 342 " (cutoff:3.500A) Processing helix chain 'E' and resid 388 through 394 Processing helix chain 'E' and resid 425 through 429 removed outlier: 3.546A pdb=" N LYS E 428 " --> pdb=" O ALA E 425 " (cutoff:3.500A) Processing helix chain 'E' and resid 432 through 450 removed outlier: 3.663A pdb=" N LEU E 436 " --> pdb=" O SER E 432 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N ILE E 441 " --> pdb=" O GLU E 437 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N ASP E 442 " --> pdb=" O GLY E 438 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LYS E 443 " --> pdb=" O GLN E 439 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ILE E 444 " --> pdb=" O ILE E 440 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N TYR E 448 " --> pdb=" O ILE E 444 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N THR E 449 " --> pdb=" O ASP E 445 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N GLU E 450 " --> pdb=" O ARG E 446 " (cutoff:3.500A) Processing helix chain 'E' and resid 460 through 470 removed outlier: 4.203A pdb=" N TYR E 467 " --> pdb=" O LYS E 463 " (cutoff:3.500A) Processing helix chain 'E' and resid 605 through 610 Processing helix chain 'E' and resid 643 through 647 removed outlier: 3.631A pdb=" N LEU E 646 " --> pdb=" O GLU E 643 " (cutoff:3.500A) Processing helix chain 'F' and resid 31 through 40 removed outlier: 3.853A pdb=" N TYR F 35 " --> pdb=" O ASN F 31 " (cutoff:3.500A) Processing helix chain 'F' and resid 73 through 78 removed outlier: 3.745A pdb=" N ASN F 77 " --> pdb=" O LEU F 73 " (cutoff:3.500A) Processing helix chain 'F' and resid 89 through 102 removed outlier: 3.570A pdb=" N ALA F 93 " --> pdb=" O SER F 89 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N TYR F 94 " --> pdb=" O GLN F 90 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N GLN F 99 " --> pdb=" O GLN F 95 " (cutoff:3.500A) Processing helix chain 'F' and resid 155 through 165 removed outlier: 3.617A pdb=" N LYS F 165 " --> pdb=" O LEU F 161 " (cutoff:3.500A) Processing helix chain 'F' and resid 175 through 191 removed outlier: 4.414A pdb=" N SER F 179 " --> pdb=" O SER F 175 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N ARG F 186 " --> pdb=" O ASN F 182 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N MET F 188 " --> pdb=" O LEU F 184 " (cutoff:3.500A) Processing helix chain 'G' and resid 22 through 27 Processing helix chain 'G' and resid 27 through 32 removed outlier: 3.501A pdb=" N ASP G 31 " --> pdb=" O ASN G 27 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N GLU G 32 " --> pdb=" O GLU G 28 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 27 through 32' Processing helix chain 'G' and resid 42 through 47 removed outlier: 4.612A pdb=" N ALA G 46 " --> pdb=" O VAL G 42 " (cutoff:3.500A) Processing helix chain 'G' and resid 48 through 52 removed outlier: 4.464A pdb=" N THR G 51 " --> pdb=" O ALA G 48 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N TYR G 52 " --> pdb=" O TRP G 49 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 48 through 52' Processing helix chain 'G' and resid 114 through 118 removed outlier: 4.210A pdb=" N ILE G 117 " --> pdb=" O GLY G 114 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N LYS G 118 " --> pdb=" O ASP G 115 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 114 through 118' Processing helix chain 'G' and resid 469 through 474 Processing helix chain 'H' and resid 22 through 37 removed outlier: 3.830A pdb=" N GLU H 28 " --> pdb=" O ILE H 24 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N TYR H 35 " --> pdb=" O ASP H 31 " (cutoff:3.500A) Processing helix chain 'H' and resid 49 through 53 Processing helix chain 'H' and resid 114 through 118 removed outlier: 4.173A pdb=" N ILE H 117 " --> pdb=" O GLY H 114 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LYS H 118 " --> pdb=" O ASP H 115 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 114 through 118' Processing helix chain 'H' and resid 445 through 451 Processing helix chain 'H' and resid 496 through 501 removed outlier: 4.570A pdb=" N LEU H 501 " --> pdb=" O PRO H 497 " (cutoff:3.500A) Processing helix chain 'I' and resid 21 through 36 removed outlier: 3.987A pdb=" N LYS I 25 " --> pdb=" O LYS I 21 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N PHE I 30 " --> pdb=" O ILE I 26 " (cutoff:3.500A) Processing helix chain 'I' and resid 49 through 53 removed outlier: 4.451A pdb=" N TYR I 52 " --> pdb=" O TRP I 49 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N ASN I 53 " --> pdb=" O LYS I 50 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 49 through 53' Processing helix chain 'I' and resid 114 through 118 removed outlier: 3.914A pdb=" N ILE I 117 " --> pdb=" O GLY I 114 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N LYS I 118 " --> pdb=" O ASP I 115 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 114 through 118' Processing helix chain 'I' and resid 445 through 454 removed outlier: 3.906A pdb=" N THR I 452 " --> pdb=" O ASN I 448 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N ILE I 453 " --> pdb=" O ILE I 449 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N TYR I 454 " --> pdb=" O PHE I 450 " (cutoff:3.500A) Processing helix chain 'I' and resid 469 through 474 Processing helix chain 'J' and resid 119 through 127 Processing helix chain 'J' and resid 159 through 164 removed outlier: 4.008A pdb=" N ILE J 163 " --> pdb=" O ASP J 159 " (cutoff:3.500A) Processing helix chain 'J' and resid 264 through 281 removed outlier: 4.034A pdb=" N ASP J 268 " --> pdb=" O TRP J 264 " (cutoff:3.500A) removed outlier: 4.423A pdb=" N VAL J 269 " --> pdb=" O SER J 265 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N SER J 273 " --> pdb=" O VAL J 269 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N GLN J 274 " --> pdb=" O ARG J 270 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N ALA J 279 " --> pdb=" O ASP J 275 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N LEU J 281 " --> pdb=" O THR J 277 " (cutoff:3.500A) Processing helix chain 'J' and resid 420 through 426 removed outlier: 3.933A pdb=" N ARG J 426 " --> pdb=" O GLU J 422 " (cutoff:3.500A) Processing helix chain 'J' and resid 451 through 453 No H-bonds generated for 'chain 'J' and resid 451 through 453' Processing helix chain 'J' and resid 458 through 463 removed outlier: 3.908A pdb=" N ALA J 462 " --> pdb=" O ASP J 458 " (cutoff:3.500A) Processing helix chain 'J' and resid 510 through 514 Processing helix chain 'J' and resid 518 through 522 removed outlier: 4.503A pdb=" N THR J 522 " --> pdb=" O LYS J 519 " (cutoff:3.500A) Processing helix chain 'J' and resid 645 through 651 removed outlier: 3.913A pdb=" N THR J 651 " --> pdb=" O PRO J 647 " (cutoff:3.500A) Processing helix chain 'J' and resid 661 through 676 removed outlier: 4.218A pdb=" N GLU J 665 " --> pdb=" O ASP J 661 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N PHE J 667 " --> pdb=" O ASN J 663 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ILE J 672 " --> pdb=" O CYS J 668 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N TYR J 674 " --> pdb=" O ALA J 670 " (cutoff:3.500A) Processing helix chain 'J' and resid 681 through 688 Processing helix chain 'J' and resid 706 through 712 Processing helix chain 'J' and resid 716 through 724 removed outlier: 3.949A pdb=" N ARG J 720 " --> pdb=" O ASN J 716 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ASP J 721 " --> pdb=" O ALA J 717 " (cutoff:3.500A) Processing helix chain 'J' and resid 731 through 738 Processing helix chain 'J' and resid 743 through 751 removed outlier: 3.856A pdb=" N LYS J 749 " --> pdb=" O LYS J 745 " (cutoff:3.500A) Processing helix chain 'J' and resid 851 through 857 Processing helix chain 'J' and resid 875 through 880 removed outlier: 4.043A pdb=" N ILE J 880 " --> pdb=" O LYS J 876 " (cutoff:3.500A) Processing helix chain 'K' and resid 14 through 27 removed outlier: 3.560A pdb=" N MET K 21 " --> pdb=" O ARG K 17 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N SER K 27 " --> pdb=" O ASN K 23 " (cutoff:3.500A) Processing helix chain 'K' and resid 64 through 75 removed outlier: 4.141A pdb=" N ASP K 70 " --> pdb=" O LEU K 66 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N MET K 71 " --> pdb=" O GLY K 67 " (cutoff:3.500A) removed outlier: 4.121A pdb=" N TRP K 72 " --> pdb=" O VAL K 68 " (cutoff:3.500A) Processing helix chain 'K' and resid 195 through 203 removed outlier: 3.523A pdb=" N ASN K 201 " --> pdb=" O ASP K 197 " (cutoff:3.500A) Processing helix chain 'K' and resid 231 through 235 removed outlier: 4.193A pdb=" N ASP K 235 " --> pdb=" O GLN K 232 " (cutoff:3.500A) Processing helix chain 'L' and resid 13 through 25 removed outlier: 4.135A pdb=" N ARG L 17 " --> pdb=" O THR L 13 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N THR L 18 " --> pdb=" O SER L 14 " (cutoff:3.500A) Processing helix chain 'L' and resid 64 through 75 removed outlier: 3.561A pdb=" N ASP L 70 " --> pdb=" O LEU L 66 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N MET L 71 " --> pdb=" O GLY L 67 " (cutoff:3.500A) Processing helix chain 'L' and resid 82 through 84 No H-bonds generated for 'chain 'L' and resid 82 through 84' Processing helix chain 'L' and resid 149 through 155 Processing helix chain 'L' and resid 195 through 202 removed outlier: 3.956A pdb=" N ASN L 201 " --> pdb=" O ASP L 197 " (cutoff:3.500A) Processing helix chain 'L' and resid 220 through 224 Processing helix chain 'L' and resid 262 through 267 Processing helix chain 'L' and resid 298 through 302 Processing helix chain 'M' and resid 7 through 11 Processing helix chain 'M' and resid 26 through 38 removed outlier: 3.665A pdb=" N LYS M 30 " --> pdb=" O PHE M 26 " (cutoff:3.500A) Processing helix chain 'M' and resid 51 through 60 removed outlier: 4.424A pdb=" N CYS M 57 " --> pdb=" O LEU M 53 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N ASP M 58 " --> pdb=" O ASN M 54 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N LEU M 59 " --> pdb=" O VAL M 55 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N LEU M 60 " --> pdb=" O LEU M 56 " (cutoff:3.500A) Processing helix chain 'M' and resid 60 through 71 removed outlier: 3.764A pdb=" N GLN M 69 " --> pdb=" O LEU M 65 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLY M 71 " --> pdb=" O ILE M 67 " (cutoff:3.500A) Processing helix chain 'M' and resid 73 through 79 removed outlier: 3.898A pdb=" N PHE M 79 " --> pdb=" O VAL M 75 " (cutoff:3.500A) Processing helix chain 'M' and resid 85 through 92 removed outlier: 3.596A pdb=" N VAL M 89 " --> pdb=" O LEU M 85 " (cutoff:3.500A) Processing helix chain 'M' and resid 277 through 281 removed outlier: 3.867A pdb=" N ALA M 280 " --> pdb=" O GLY M 277 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N ASN M 281 " --> pdb=" O ALA M 278 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 277 through 281' Processing helix chain 'M' and resid 321 through 335 removed outlier: 3.537A pdb=" N ARG M 326 " --> pdb=" O ILE M 322 " (cutoff:3.500A) removed outlier: 4.310A pdb=" N GLU M 327 " --> pdb=" O GLU M 323 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N ILE M 331 " --> pdb=" O GLU M 327 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N LYS M 332 " --> pdb=" O LEU M 328 " (cutoff:3.500A) removed outlier: 4.323A pdb=" N ARG M 333 " --> pdb=" O GLY M 329 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N GLU M 334 " --> pdb=" O THR M 330 " (cutoff:3.500A) Processing helix chain 'M' and resid 341 through 349 removed outlier: 3.549A pdb=" N ASP M 346 " --> pdb=" O ALA M 342 " (cutoff:3.500A) Processing helix chain 'M' and resid 388 through 400 removed outlier: 3.722A pdb=" N ILE M 392 " --> pdb=" O GLN M 388 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N TYR M 399 " --> pdb=" O TYR M 395 " (cutoff:3.500A) Processing helix chain 'M' and resid 434 through 451 removed outlier: 3.870A pdb=" N ILE M 441 " --> pdb=" O GLU M 437 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N ASP M 442 " --> pdb=" O GLY M 438 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N LYS M 443 " --> pdb=" O GLN M 439 " (cutoff:3.500A) Processing helix chain 'M' and resid 460 through 469 removed outlier: 3.505A pdb=" N TYR M 467 " --> pdb=" O LYS M 463 " (cutoff:3.500A) Processing helix chain 'M' and resid 605 through 609 Processing helix chain 'M' and resid 612 through 616 Processing helix chain 'N' and resid 28 through 40 removed outlier: 3.551A pdb=" N ASN N 32 " --> pdb=" O GLU N 28 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ASN N 38 " --> pdb=" O ILE N 34 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N GLN N 40 " --> pdb=" O TRP N 36 " (cutoff:3.500A) Processing helix chain 'N' and resid 53 through 76 removed outlier: 3.942A pdb=" N LEU N 59 " --> pdb=" O VAL N 55 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N LEU N 60 " --> pdb=" O LEU N 56 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N LEU N 65 " --> pdb=" O ALA N 61 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N TYR N 66 " --> pdb=" O TYR N 62 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ASN N 72 " --> pdb=" O GLN N 68 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N TYR N 76 " --> pdb=" O ASN N 72 " (cutoff:3.500A) Processing helix chain 'N' and resid 86 through 95 Processing helix chain 'N' and resid 277 through 281 removed outlier: 3.580A pdb=" N ALA N 280 " --> pdb=" O GLY N 277 " (cutoff:3.500A) Processing helix chain 'N' and resid 303 through 307 removed outlier: 3.847A pdb=" N ASP N 306 " --> pdb=" O ASN N 303 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N ASP N 307 " --> pdb=" O PRO N 304 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 303 through 307' Processing helix chain 'N' and resid 321 through 333 removed outlier: 3.871A pdb=" N ILE N 325 " --> pdb=" O ASP N 321 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N ARG N 326 " --> pdb=" O ILE N 322 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N GLU N 327 " --> pdb=" O GLU N 323 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N LEU N 328 " --> pdb=" O ARG N 324 " (cutoff:3.500A) removed outlier: 3.916A pdb=" N GLY N 329 " --> pdb=" O ILE N 325 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N THR N 330 " --> pdb=" O ARG N 326 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N ARG N 333 " --> pdb=" O GLY N 329 " (cutoff:3.500A) Processing helix chain 'N' and resid 341 through 354 removed outlier: 3.776A pdb=" N TYR N 345 " --> pdb=" O THR N 341 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N ASP N 346 " --> pdb=" O ALA N 342 " (cutoff:3.500A) Processing helix chain 'N' and resid 388 through 394 Processing helix chain 'N' and resid 425 through 429 removed outlier: 3.546A pdb=" N LYS N 428 " --> pdb=" O ALA N 425 " (cutoff:3.500A) Processing helix chain 'N' and resid 432 through 450 removed outlier: 3.663A pdb=" N LEU N 436 " --> pdb=" O SER N 432 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N ILE N 441 " --> pdb=" O GLU N 437 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N ASP N 442 " --> pdb=" O GLY N 438 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N LYS N 443 " --> pdb=" O GLN N 439 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ILE N 444 " --> pdb=" O ILE N 440 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N TYR N 448 " --> pdb=" O ILE N 444 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N THR N 449 " --> pdb=" O ASP N 445 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N GLU N 450 " --> pdb=" O ARG N 446 " (cutoff:3.500A) Processing helix chain 'N' and resid 460 through 470 removed outlier: 4.203A pdb=" N TYR N 467 " --> pdb=" O LYS N 463 " (cutoff:3.500A) Processing helix chain 'N' and resid 605 through 610 Processing helix chain 'N' and resid 643 through 647 removed outlier: 3.632A pdb=" N LEU N 646 " --> pdb=" O GLU N 643 " (cutoff:3.500A) Processing helix chain 'O' and resid 31 through 40 removed outlier: 3.854A pdb=" N TYR O 35 " --> pdb=" O ASN O 31 " (cutoff:3.500A) Processing helix chain 'O' and resid 73 through 78 removed outlier: 3.744A pdb=" N ASN O 77 " --> pdb=" O LEU O 73 " (cutoff:3.500A) Processing helix chain 'O' and resid 89 through 102 removed outlier: 3.571A pdb=" N ALA O 93 " --> pdb=" O SER O 89 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N TYR O 94 " --> pdb=" O GLN O 90 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N GLN O 99 " --> pdb=" O GLN O 95 " (cutoff:3.500A) Processing helix chain 'O' and resid 155 through 165 removed outlier: 3.617A pdb=" N LYS O 165 " --> pdb=" O LEU O 161 " (cutoff:3.500A) Processing helix chain 'O' and resid 175 through 191 removed outlier: 4.414A pdb=" N SER O 179 " --> pdb=" O SER O 175 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N ARG O 186 " --> pdb=" O ASN O 182 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N MET O 188 " --> pdb=" O LEU O 184 " (cutoff:3.500A) Processing helix chain 'P' and resid 22 through 27 Processing helix chain 'P' and resid 27 through 32 removed outlier: 3.501A pdb=" N ASP P 31 " --> pdb=" O ASN P 27 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N GLU P 32 " --> pdb=" O GLU P 28 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 27 through 32' Processing helix chain 'P' and resid 42 through 47 removed outlier: 4.612A pdb=" N ALA P 46 " --> pdb=" O VAL P 42 " (cutoff:3.500A) Processing helix chain 'P' and resid 48 through 52 removed outlier: 4.464A pdb=" N THR P 51 " --> pdb=" O ALA P 48 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N TYR P 52 " --> pdb=" O TRP P 49 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 48 through 52' Processing helix chain 'P' and resid 114 through 118 removed outlier: 4.210A pdb=" N ILE P 117 " --> pdb=" O GLY P 114 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS P 118 " --> pdb=" O ASP P 115 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 114 through 118' Processing helix chain 'P' and resid 469 through 474 Processing helix chain 'Q' and resid 22 through 37 removed outlier: 3.830A pdb=" N GLU Q 28 " --> pdb=" O ILE Q 24 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N TYR Q 35 " --> pdb=" O ASP Q 31 " (cutoff:3.500A) Processing helix chain 'Q' and resid 49 through 53 Processing helix chain 'Q' and resid 114 through 118 removed outlier: 4.173A pdb=" N ILE Q 117 " --> pdb=" O GLY Q 114 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LYS Q 118 " --> pdb=" O ASP Q 115 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 114 through 118' Processing helix chain 'Q' and resid 445 through 451 Processing helix chain 'Q' and resid 496 through 501 removed outlier: 4.571A pdb=" N LEU Q 501 " --> pdb=" O PRO Q 497 " (cutoff:3.500A) Processing helix chain 'R' and resid 21 through 36 removed outlier: 3.987A pdb=" N LYS R 25 " --> pdb=" O LYS R 21 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N PHE R 30 " --> pdb=" O ILE R 26 " (cutoff:3.500A) Processing helix chain 'R' and resid 49 through 53 removed outlier: 4.451A pdb=" N TYR R 52 " --> pdb=" O TRP R 49 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N ASN R 53 " --> pdb=" O LYS R 50 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 49 through 53' Processing helix chain 'R' and resid 114 through 118 removed outlier: 3.914A pdb=" N ILE R 117 " --> pdb=" O GLY R 114 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LYS R 118 " --> pdb=" O ASP R 115 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 114 through 118' Processing helix chain 'R' and resid 445 through 454 removed outlier: 3.906A pdb=" N THR R 452 " --> pdb=" O ASN R 448 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N ILE R 453 " --> pdb=" O ILE R 449 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N TYR R 454 " --> pdb=" O PHE R 450 " (cutoff:3.500A) Processing helix chain 'R' and resid 469 through 474 Processing helix chain 'S' and resid 119 through 127 Processing helix chain 'S' and resid 159 through 164 removed outlier: 4.008A pdb=" N ILE S 163 " --> pdb=" O ASP S 159 " (cutoff:3.500A) Processing helix chain 'S' and resid 264 through 281 removed outlier: 4.034A pdb=" N ASP S 268 " --> pdb=" O TRP S 264 " (cutoff:3.500A) removed outlier: 4.423A pdb=" N VAL S 269 " --> pdb=" O SER S 265 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N SER S 273 " --> pdb=" O VAL S 269 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N GLN S 274 " --> pdb=" O ARG S 270 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ALA S 279 " --> pdb=" O ASP S 275 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N LEU S 281 " --> pdb=" O THR S 277 " (cutoff:3.500A) Processing helix chain 'S' and resid 420 through 426 removed outlier: 3.933A pdb=" N ARG S 426 " --> pdb=" O GLU S 422 " (cutoff:3.500A) Processing helix chain 'S' and resid 451 through 453 No H-bonds generated for 'chain 'S' and resid 451 through 453' Processing helix chain 'S' and resid 458 through 463 removed outlier: 3.909A pdb=" N ALA S 462 " --> pdb=" O ASP S 458 " (cutoff:3.500A) Processing helix chain 'S' and resid 510 through 514 Processing helix chain 'S' and resid 518 through 522 removed outlier: 4.503A pdb=" N THR S 522 " --> pdb=" O LYS S 519 " (cutoff:3.500A) Processing helix chain 'S' and resid 645 through 651 removed outlier: 3.913A pdb=" N THR S 651 " --> pdb=" O PRO S 647 " (cutoff:3.500A) Processing helix chain 'S' and resid 661 through 676 removed outlier: 4.218A pdb=" N GLU S 665 " --> pdb=" O ASP S 661 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N PHE S 667 " --> pdb=" O ASN S 663 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ILE S 672 " --> pdb=" O CYS S 668 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N TYR S 674 " --> pdb=" O ALA S 670 " (cutoff:3.500A) Processing helix chain 'S' and resid 681 through 688 Processing helix chain 'S' and resid 706 through 712 Processing helix chain 'S' and resid 716 through 724 removed outlier: 3.949A pdb=" N ARG S 720 " --> pdb=" O ASN S 716 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ASP S 721 " --> pdb=" O ALA S 717 " (cutoff:3.500A) Processing helix chain 'S' and resid 731 through 738 Processing helix chain 'S' and resid 743 through 751 removed outlier: 3.856A pdb=" N LYS S 749 " --> pdb=" O LYS S 745 " (cutoff:3.500A) Processing helix chain 'S' and resid 851 through 857 Processing helix chain 'S' and resid 875 through 880 removed outlier: 4.043A pdb=" N ILE S 880 " --> pdb=" O LYS S 876 " (cutoff:3.500A) Processing helix chain 'T' and resid 14 through 27 removed outlier: 3.560A pdb=" N MET T 21 " --> pdb=" O ARG T 17 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N SER T 27 " --> pdb=" O ASN T 23 " (cutoff:3.500A) Processing helix chain 'T' and resid 64 through 75 removed outlier: 4.141A pdb=" N ASP T 70 " --> pdb=" O LEU T 66 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N MET T 71 " --> pdb=" O GLY T 67 " (cutoff:3.500A) removed outlier: 4.121A pdb=" N TRP T 72 " --> pdb=" O VAL T 68 " (cutoff:3.500A) Processing helix chain 'T' and resid 195 through 203 removed outlier: 3.523A pdb=" N ASN T 201 " --> pdb=" O ASP T 197 " (cutoff:3.500A) Processing helix chain 'T' and resid 231 through 235 removed outlier: 4.193A pdb=" N ASP T 235 " --> pdb=" O GLN T 232 " (cutoff:3.500A) Processing helix chain 'U' and resid 13 through 25 removed outlier: 4.135A pdb=" N ARG U 17 " --> pdb=" O THR U 13 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N THR U 18 " --> pdb=" O SER U 14 " (cutoff:3.500A) Processing helix chain 'U' and resid 64 through 75 removed outlier: 3.561A pdb=" N ASP U 70 " --> pdb=" O LEU U 66 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N MET U 71 " --> pdb=" O GLY U 67 " (cutoff:3.500A) Processing helix chain 'U' and resid 82 through 84 No H-bonds generated for 'chain 'U' and resid 82 through 84' Processing helix chain 'U' and resid 149 through 155 Processing helix chain 'U' and resid 195 through 202 removed outlier: 3.957A pdb=" N ASN U 201 " --> pdb=" O ASP U 197 " (cutoff:3.500A) Processing helix chain 'U' and resid 220 through 224 Processing helix chain 'U' and resid 262 through 267 Processing helix chain 'U' and resid 298 through 302 Processing helix chain 'V' and resid 7 through 11 Processing helix chain 'V' and resid 26 through 38 removed outlier: 3.665A pdb=" N LYS V 30 " --> pdb=" O PHE V 26 " (cutoff:3.500A) Processing helix chain 'V' and resid 51 through 60 removed outlier: 4.424A pdb=" N CYS V 57 " --> pdb=" O LEU V 53 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N ASP V 58 " --> pdb=" O ASN V 54 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N LEU V 59 " --> pdb=" O VAL V 55 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N LEU V 60 " --> pdb=" O LEU V 56 " (cutoff:3.500A) Processing helix chain 'V' and resid 60 through 71 removed outlier: 3.764A pdb=" N GLN V 69 " --> pdb=" O LEU V 65 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLY V 71 " --> pdb=" O ILE V 67 " (cutoff:3.500A) Processing helix chain 'V' and resid 73 through 79 removed outlier: 3.898A pdb=" N PHE V 79 " --> pdb=" O VAL V 75 " (cutoff:3.500A) Processing helix chain 'V' and resid 85 through 92 removed outlier: 3.595A pdb=" N VAL V 89 " --> pdb=" O LEU V 85 " (cutoff:3.500A) Processing helix chain 'V' and resid 277 through 281 removed outlier: 3.867A pdb=" N ALA V 280 " --> pdb=" O GLY V 277 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N ASN V 281 " --> pdb=" O ALA V 278 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 277 through 281' Processing helix chain 'V' and resid 321 through 335 removed outlier: 3.536A pdb=" N ARG V 326 " --> pdb=" O ILE V 322 " (cutoff:3.500A) removed outlier: 4.310A pdb=" N GLU V 327 " --> pdb=" O GLU V 323 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N ILE V 331 " --> pdb=" O GLU V 327 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N LYS V 332 " --> pdb=" O LEU V 328 " (cutoff:3.500A) removed outlier: 4.323A pdb=" N ARG V 333 " --> pdb=" O GLY V 329 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N GLU V 334 " --> pdb=" O THR V 330 " (cutoff:3.500A) Processing helix chain 'V' and resid 341 through 349 removed outlier: 3.549A pdb=" N ASP V 346 " --> pdb=" O ALA V 342 " (cutoff:3.500A) Processing helix chain 'V' and resid 388 through 400 removed outlier: 3.722A pdb=" N ILE V 392 " --> pdb=" O GLN V 388 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N TYR V 399 " --> pdb=" O TYR V 395 " (cutoff:3.500A) Processing helix chain 'V' and resid 434 through 451 removed outlier: 3.870A pdb=" N ILE V 441 " --> pdb=" O GLU V 437 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N ASP V 442 " --> pdb=" O GLY V 438 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N LYS V 443 " --> pdb=" O GLN V 439 " (cutoff:3.500A) Processing helix chain 'V' and resid 460 through 469 removed outlier: 3.506A pdb=" N TYR V 467 " --> pdb=" O LYS V 463 " (cutoff:3.500A) Processing helix chain 'V' and resid 605 through 609 Processing helix chain 'V' and resid 612 through 616 Processing helix chain 'W' and resid 28 through 40 removed outlier: 3.551A pdb=" N ASN W 32 " --> pdb=" O GLU W 28 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ASN W 38 " --> pdb=" O ILE W 34 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N GLN W 40 " --> pdb=" O TRP W 36 " (cutoff:3.500A) Processing helix chain 'W' and resid 53 through 76 removed outlier: 3.942A pdb=" N LEU W 59 " --> pdb=" O VAL W 55 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N LEU W 60 " --> pdb=" O LEU W 56 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N LEU W 65 " --> pdb=" O ALA W 61 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N TYR W 66 " --> pdb=" O TYR W 62 " (cutoff:3.500A) removed outlier: 4.161A pdb=" N ASN W 72 " --> pdb=" O GLN W 68 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N TYR W 76 " --> pdb=" O ASN W 72 " (cutoff:3.500A) Processing helix chain 'W' and resid 86 through 95 Processing helix chain 'W' and resid 277 through 281 removed outlier: 3.579A pdb=" N ALA W 280 " --> pdb=" O GLY W 277 " (cutoff:3.500A) Processing helix chain 'W' and resid 303 through 307 removed outlier: 3.847A pdb=" N ASP W 306 " --> pdb=" O ASN W 303 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N ASP W 307 " --> pdb=" O PRO W 304 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 303 through 307' Processing helix chain 'W' and resid 321 through 333 removed outlier: 3.871A pdb=" N ILE W 325 " --> pdb=" O ASP W 321 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N ARG W 326 " --> pdb=" O ILE W 322 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N GLU W 327 " --> pdb=" O GLU W 323 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N LEU W 328 " --> pdb=" O ARG W 324 " (cutoff:3.500A) removed outlier: 3.916A pdb=" N GLY W 329 " --> pdb=" O ILE W 325 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N THR W 330 " --> pdb=" O ARG W 326 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N ARG W 333 " --> pdb=" O GLY W 329 " (cutoff:3.500A) Processing helix chain 'W' and resid 341 through 354 removed outlier: 3.776A pdb=" N TYR W 345 " --> pdb=" O THR W 341 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N ASP W 346 " --> pdb=" O ALA W 342 " (cutoff:3.500A) Processing helix chain 'W' and resid 388 through 394 Processing helix chain 'W' and resid 425 through 429 removed outlier: 3.546A pdb=" N LYS W 428 " --> pdb=" O ALA W 425 " (cutoff:3.500A) Processing helix chain 'W' and resid 432 through 450 removed outlier: 3.663A pdb=" N LEU W 436 " --> pdb=" O SER W 432 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N ILE W 441 " --> pdb=" O GLU W 437 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N ASP W 442 " --> pdb=" O GLY W 438 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LYS W 443 " --> pdb=" O GLN W 439 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ILE W 444 " --> pdb=" O ILE W 440 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N TYR W 448 " --> pdb=" O ILE W 444 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N THR W 449 " --> pdb=" O ASP W 445 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N GLU W 450 " --> pdb=" O ARG W 446 " (cutoff:3.500A) Processing helix chain 'W' and resid 460 through 470 removed outlier: 4.203A pdb=" N TYR W 467 " --> pdb=" O LYS W 463 " (cutoff:3.500A) Processing helix chain 'W' and resid 605 through 610 Processing helix chain 'W' and resid 643 through 647 removed outlier: 3.632A pdb=" N LEU W 646 " --> pdb=" O GLU W 643 " (cutoff:3.500A) Processing helix chain 'X' and resid 31 through 40 removed outlier: 3.854A pdb=" N TYR X 35 " --> pdb=" O ASN X 31 " (cutoff:3.500A) Processing helix chain 'X' and resid 73 through 78 removed outlier: 3.745A pdb=" N ASN X 77 " --> pdb=" O LEU X 73 " (cutoff:3.500A) Processing helix chain 'X' and resid 89 through 102 removed outlier: 3.571A pdb=" N ALA X 93 " --> pdb=" O SER X 89 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N TYR X 94 " --> pdb=" O GLN X 90 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N GLN X 99 " --> pdb=" O GLN X 95 " (cutoff:3.500A) Processing helix chain 'X' and resid 155 through 165 removed outlier: 3.617A pdb=" N LYS X 165 " --> pdb=" O LEU X 161 " (cutoff:3.500A) Processing helix chain 'X' and resid 175 through 191 removed outlier: 4.413A pdb=" N SER X 179 " --> pdb=" O SER X 175 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N ARG X 186 " --> pdb=" O ASN X 182 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N MET X 188 " --> pdb=" O LEU X 184 " (cutoff:3.500A) Processing helix chain 'Y' and resid 22 through 27 Processing helix chain 'Y' and resid 27 through 32 removed outlier: 3.501A pdb=" N ASP Y 31 " --> pdb=" O ASN Y 27 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N GLU Y 32 " --> pdb=" O GLU Y 28 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 27 through 32' Processing helix chain 'Y' and resid 42 through 47 removed outlier: 4.613A pdb=" N ALA Y 46 " --> pdb=" O VAL Y 42 " (cutoff:3.500A) Processing helix chain 'Y' and resid 48 through 52 removed outlier: 4.463A pdb=" N THR Y 51 " --> pdb=" O ALA Y 48 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N TYR Y 52 " --> pdb=" O TRP Y 49 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 48 through 52' Processing helix chain 'Y' and resid 114 through 118 removed outlier: 4.210A pdb=" N ILE Y 117 " --> pdb=" O GLY Y 114 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS Y 118 " --> pdb=" O ASP Y 115 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 114 through 118' Processing helix chain 'Y' and resid 469 through 474 Processing helix chain 'Z' and resid 22 through 37 removed outlier: 3.830A pdb=" N GLU Z 28 " --> pdb=" O ILE Z 24 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N TYR Z 35 " --> pdb=" O ASP Z 31 " (cutoff:3.500A) Processing helix chain 'Z' and resid 49 through 53 Processing helix chain 'Z' and resid 114 through 118 removed outlier: 4.173A pdb=" N ILE Z 117 " --> pdb=" O GLY Z 114 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LYS Z 118 " --> pdb=" O ASP Z 115 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 114 through 118' Processing helix chain 'Z' and resid 445 through 451 Processing helix chain 'Z' and resid 496 through 501 removed outlier: 4.570A pdb=" N LEU Z 501 " --> pdb=" O PRO Z 497 " (cutoff:3.500A) Processing helix chain '0' and resid 21 through 36 removed outlier: 3.987A pdb=" N LYS 0 25 " --> pdb=" O LYS 0 21 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N PHE 0 30 " --> pdb=" O ILE 0 26 " (cutoff:3.500A) Processing helix chain '0' and resid 49 through 53 removed outlier: 4.451A pdb=" N TYR 0 52 " --> pdb=" O TRP 0 49 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N ASN 0 53 " --> pdb=" O LYS 0 50 " (cutoff:3.500A) No H-bonds generated for 'chain '0' and resid 49 through 53' Processing helix chain '0' and resid 114 through 118 removed outlier: 3.914A pdb=" N ILE 0 117 " --> pdb=" O GLY 0 114 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N LYS 0 118 " --> pdb=" O ASP 0 115 " (cutoff:3.500A) No H-bonds generated for 'chain '0' and resid 114 through 118' Processing helix chain '0' and resid 445 through 454 removed outlier: 3.906A pdb=" N THR 0 452 " --> pdb=" O ASN 0 448 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N ILE 0 453 " --> pdb=" O ILE 0 449 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N TYR 0 454 " --> pdb=" O PHE 0 450 " (cutoff:3.500A) Processing helix chain '0' and resid 469 through 474 Processing helix chain '1' and resid 119 through 127 Processing helix chain '1' and resid 159 through 164 removed outlier: 4.008A pdb=" N ILE 1 163 " --> pdb=" O ASP 1 159 " (cutoff:3.500A) Processing helix chain '1' and resid 264 through 281 removed outlier: 4.034A pdb=" N ASP 1 268 " --> pdb=" O TRP 1 264 " (cutoff:3.500A) removed outlier: 4.423A pdb=" N VAL 1 269 " --> pdb=" O SER 1 265 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N SER 1 273 " --> pdb=" O VAL 1 269 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N GLN 1 274 " --> pdb=" O ARG 1 270 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ALA 1 279 " --> pdb=" O ASP 1 275 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N LEU 1 281 " --> pdb=" O THR 1 277 " (cutoff:3.500A) Processing helix chain '1' and resid 420 through 426 removed outlier: 3.933A pdb=" N ARG 1 426 " --> pdb=" O GLU 1 422 " (cutoff:3.500A) Processing helix chain '1' and resid 451 through 453 No H-bonds generated for 'chain '1' and resid 451 through 453' Processing helix chain '1' and resid 458 through 463 removed outlier: 3.909A pdb=" N ALA 1 462 " --> pdb=" O ASP 1 458 " (cutoff:3.500A) Processing helix chain '1' and resid 510 through 514 Processing helix chain '1' and resid 518 through 522 removed outlier: 4.504A pdb=" N THR 1 522 " --> pdb=" O LYS 1 519 " (cutoff:3.500A) Processing helix chain '1' and resid 645 through 651 removed outlier: 3.913A pdb=" N THR 1 651 " --> pdb=" O PRO 1 647 " (cutoff:3.500A) Processing helix chain '1' and resid 661 through 676 removed outlier: 4.218A pdb=" N GLU 1 665 " --> pdb=" O ASP 1 661 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N PHE 1 667 " --> pdb=" O ASN 1 663 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ILE 1 672 " --> pdb=" O CYS 1 668 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N TYR 1 674 " --> pdb=" O ALA 1 670 " (cutoff:3.500A) Processing helix chain '1' and resid 681 through 688 Processing helix chain '1' and resid 706 through 712 Processing helix chain '1' and resid 716 through 724 removed outlier: 3.950A pdb=" N ARG 1 720 " --> pdb=" O ASN 1 716 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ASP 1 721 " --> pdb=" O ALA 1 717 " (cutoff:3.500A) Processing helix chain '1' and resid 731 through 738 Processing helix chain '1' and resid 743 through 751 removed outlier: 3.856A pdb=" N LYS 1 749 " --> pdb=" O LYS 1 745 " (cutoff:3.500A) Processing helix chain '1' and resid 851 through 857 Processing helix chain '1' and resid 875 through 880 removed outlier: 4.043A pdb=" N ILE 1 880 " --> pdb=" O LYS 1 876 " (cutoff:3.500A) Processing helix chain '2' and resid 14 through 27 removed outlier: 3.560A pdb=" N MET 2 21 " --> pdb=" O ARG 2 17 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N SER 2 27 " --> pdb=" O ASN 2 23 " (cutoff:3.500A) Processing helix chain '2' and resid 64 through 75 removed outlier: 4.141A pdb=" N ASP 2 70 " --> pdb=" O LEU 2 66 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N MET 2 71 " --> pdb=" O GLY 2 67 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N TRP 2 72 " --> pdb=" O VAL 2 68 " (cutoff:3.500A) Processing helix chain '2' and resid 195 through 203 removed outlier: 3.523A pdb=" N ASN 2 201 " --> pdb=" O ASP 2 197 " (cutoff:3.500A) Processing helix chain '2' and resid 231 through 235 removed outlier: 4.193A pdb=" N ASP 2 235 " --> pdb=" O GLN 2 232 " (cutoff:3.500A) Processing helix chain '3' and resid 13 through 25 removed outlier: 4.135A pdb=" N ARG 3 17 " --> pdb=" O THR 3 13 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N THR 3 18 " --> pdb=" O SER 3 14 " (cutoff:3.500A) Processing helix chain '3' and resid 64 through 75 removed outlier: 3.561A pdb=" N ASP 3 70 " --> pdb=" O LEU 3 66 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N MET 3 71 " --> pdb=" O GLY 3 67 " (cutoff:3.500A) Processing helix chain '3' and resid 82 through 84 No H-bonds generated for 'chain '3' and resid 82 through 84' Processing helix chain '3' and resid 149 through 155 Processing helix chain '3' and resid 195 through 202 removed outlier: 3.956A pdb=" N ASN 3 201 " --> pdb=" O ASP 3 197 " (cutoff:3.500A) Processing helix chain '3' and resid 220 through 224 Processing helix chain '3' and resid 262 through 267 Processing helix chain '3' and resid 298 through 302 Processing helix chain '4' and resid 7 through 11 Processing helix chain '4' and resid 26 through 38 removed outlier: 3.665A pdb=" N LYS 4 30 " --> pdb=" O PHE 4 26 " (cutoff:3.500A) Processing helix chain '4' and resid 51 through 60 removed outlier: 4.424A pdb=" N CYS 4 57 " --> pdb=" O LEU 4 53 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N ASP 4 58 " --> pdb=" O ASN 4 54 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N LEU 4 59 " --> pdb=" O VAL 4 55 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N LEU 4 60 " --> pdb=" O LEU 4 56 " (cutoff:3.500A) Processing helix chain '4' and resid 60 through 71 removed outlier: 3.764A pdb=" N GLN 4 69 " --> pdb=" O LEU 4 65 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLY 4 71 " --> pdb=" O ILE 4 67 " (cutoff:3.500A) Processing helix chain '4' and resid 73 through 79 removed outlier: 3.898A pdb=" N PHE 4 79 " --> pdb=" O VAL 4 75 " (cutoff:3.500A) Processing helix chain '4' and resid 85 through 92 removed outlier: 3.595A pdb=" N VAL 4 89 " --> pdb=" O LEU 4 85 " (cutoff:3.500A) Processing helix chain '4' and resid 277 through 281 removed outlier: 3.867A pdb=" N ALA 4 280 " --> pdb=" O GLY 4 277 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N ASN 4 281 " --> pdb=" O ALA 4 278 " (cutoff:3.500A) No H-bonds generated for 'chain '4' and resid 277 through 281' Processing helix chain '4' and resid 321 through 335 removed outlier: 3.536A pdb=" N ARG 4 326 " --> pdb=" O ILE 4 322 " (cutoff:3.500A) removed outlier: 4.310A pdb=" N GLU 4 327 " --> pdb=" O GLU 4 323 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N ILE 4 331 " --> pdb=" O GLU 4 327 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N LYS 4 332 " --> pdb=" O LEU 4 328 " (cutoff:3.500A) removed outlier: 4.322A pdb=" N ARG 4 333 " --> pdb=" O GLY 4 329 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N GLU 4 334 " --> pdb=" O THR 4 330 " (cutoff:3.500A) Processing helix chain '4' and resid 341 through 349 removed outlier: 3.550A pdb=" N ASP 4 346 " --> pdb=" O ALA 4 342 " (cutoff:3.500A) Processing helix chain '4' and resid 388 through 400 removed outlier: 3.723A pdb=" N ILE 4 392 " --> pdb=" O GLN 4 388 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N TYR 4 399 " --> pdb=" O TYR 4 395 " (cutoff:3.500A) Processing helix chain '4' and resid 434 through 451 removed outlier: 3.871A pdb=" N ILE 4 441 " --> pdb=" O GLU 4 437 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N ASP 4 442 " --> pdb=" O GLY 4 438 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N LYS 4 443 " --> pdb=" O GLN 4 439 " (cutoff:3.500A) Processing helix chain '4' and resid 460 through 469 removed outlier: 3.505A pdb=" N TYR 4 467 " --> pdb=" O LYS 4 463 " (cutoff:3.500A) Processing helix chain '4' and resid 605 through 609 Processing helix chain '4' and resid 612 through 616 Processing helix chain '5' and resid 28 through 40 removed outlier: 3.551A pdb=" N ASN 5 32 " --> pdb=" O GLU 5 28 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ASN 5 38 " --> pdb=" O ILE 5 34 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N GLN 5 40 " --> pdb=" O TRP 5 36 " (cutoff:3.500A) Processing helix chain '5' and resid 53 through 76 removed outlier: 3.942A pdb=" N LEU 5 59 " --> pdb=" O VAL 5 55 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N LEU 5 60 " --> pdb=" O LEU 5 56 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N LEU 5 65 " --> pdb=" O ALA 5 61 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N TYR 5 66 " --> pdb=" O TYR 5 62 " (cutoff:3.500A) removed outlier: 4.161A pdb=" N ASN 5 72 " --> pdb=" O GLN 5 68 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N TYR 5 76 " --> pdb=" O ASN 5 72 " (cutoff:3.500A) Processing helix chain '5' and resid 86 through 95 Processing helix chain '5' and resid 277 through 281 removed outlier: 3.579A pdb=" N ALA 5 280 " --> pdb=" O GLY 5 277 " (cutoff:3.500A) Processing helix chain '5' and resid 303 through 307 removed outlier: 3.847A pdb=" N ASP 5 306 " --> pdb=" O ASN 5 303 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N ASP 5 307 " --> pdb=" O PRO 5 304 " (cutoff:3.500A) No H-bonds generated for 'chain '5' and resid 303 through 307' Processing helix chain '5' and resid 321 through 333 removed outlier: 3.871A pdb=" N ILE 5 325 " --> pdb=" O ASP 5 321 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N ARG 5 326 " --> pdb=" O ILE 5 322 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N GLU 5 327 " --> pdb=" O GLU 5 323 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N LEU 5 328 " --> pdb=" O ARG 5 324 " (cutoff:3.500A) removed outlier: 3.916A pdb=" N GLY 5 329 " --> pdb=" O ILE 5 325 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N THR 5 330 " --> pdb=" O ARG 5 326 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N ARG 5 333 " --> pdb=" O GLY 5 329 " (cutoff:3.500A) Processing helix chain '5' and resid 341 through 354 removed outlier: 3.776A pdb=" N TYR 5 345 " --> pdb=" O THR 5 341 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N ASP 5 346 " --> pdb=" O ALA 5 342 " (cutoff:3.500A) Processing helix chain '5' and resid 388 through 394 Processing helix chain '5' and resid 425 through 429 removed outlier: 3.546A pdb=" N LYS 5 428 " --> pdb=" O ALA 5 425 " (cutoff:3.500A) Processing helix chain '5' and resid 432 through 450 removed outlier: 3.663A pdb=" N LEU 5 436 " --> pdb=" O SER 5 432 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N ILE 5 441 " --> pdb=" O GLU 5 437 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N ASP 5 442 " --> pdb=" O GLY 5 438 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LYS 5 443 " --> pdb=" O GLN 5 439 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ILE 5 444 " --> pdb=" O ILE 5 440 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N TYR 5 448 " --> pdb=" O ILE 5 444 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N THR 5 449 " --> pdb=" O ASP 5 445 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N GLU 5 450 " --> pdb=" O ARG 5 446 " (cutoff:3.500A) Processing helix chain '5' and resid 460 through 470 removed outlier: 4.203A pdb=" N TYR 5 467 " --> pdb=" O LYS 5 463 " (cutoff:3.500A) Processing helix chain '5' and resid 605 through 610 Processing helix chain '5' and resid 643 through 647 removed outlier: 3.631A pdb=" N LEU 5 646 " --> pdb=" O GLU 5 643 " (cutoff:3.500A) Processing helix chain '6' and resid 31 through 40 removed outlier: 3.853A pdb=" N TYR 6 35 " --> pdb=" O ASN 6 31 " (cutoff:3.500A) Processing helix chain '6' and resid 73 through 78 removed outlier: 3.745A pdb=" N ASN 6 77 " --> pdb=" O LEU 6 73 " (cutoff:3.500A) Processing helix chain '6' and resid 89 through 102 removed outlier: 3.570A pdb=" N ALA 6 93 " --> pdb=" O SER 6 89 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N TYR 6 94 " --> pdb=" O GLN 6 90 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N GLN 6 99 " --> pdb=" O GLN 6 95 " (cutoff:3.500A) Processing helix chain '6' and resid 155 through 165 removed outlier: 3.617A pdb=" N LYS 6 165 " --> pdb=" O LEU 6 161 " (cutoff:3.500A) Processing helix chain '6' and resid 175 through 191 removed outlier: 4.414A pdb=" N SER 6 179 " --> pdb=" O SER 6 175 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N ARG 6 186 " --> pdb=" O ASN 6 182 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N MET 6 188 " --> pdb=" O LEU 6 184 " (cutoff:3.500A) Processing helix chain '7' and resid 22 through 27 Processing helix chain '7' and resid 27 through 32 removed outlier: 3.501A pdb=" N ASP 7 31 " --> pdb=" O ASN 7 27 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N GLU 7 32 " --> pdb=" O GLU 7 28 " (cutoff:3.500A) No H-bonds generated for 'chain '7' and resid 27 through 32' Processing helix chain '7' and resid 42 through 47 removed outlier: 4.612A pdb=" N ALA 7 46 " --> pdb=" O VAL 7 42 " (cutoff:3.500A) Processing helix chain '7' and resid 48 through 52 removed outlier: 4.464A pdb=" N THR 7 51 " --> pdb=" O ALA 7 48 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N TYR 7 52 " --> pdb=" O TRP 7 49 " (cutoff:3.500A) No H-bonds generated for 'chain '7' and resid 48 through 52' Processing helix chain '7' and resid 114 through 118 removed outlier: 4.210A pdb=" N ILE 7 117 " --> pdb=" O GLY 7 114 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N LYS 7 118 " --> pdb=" O ASP 7 115 " (cutoff:3.500A) No H-bonds generated for 'chain '7' and resid 114 through 118' Processing helix chain '7' and resid 469 through 474 Processing helix chain '8' and resid 22 through 37 removed outlier: 3.830A pdb=" N GLU 8 28 " --> pdb=" O ILE 8 24 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N TYR 8 35 " --> pdb=" O ASP 8 31 " (cutoff:3.500A) Processing helix chain '8' and resid 49 through 53 Processing helix chain '8' and resid 114 through 118 removed outlier: 4.173A pdb=" N ILE 8 117 " --> pdb=" O GLY 8 114 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LYS 8 118 " --> pdb=" O ASP 8 115 " (cutoff:3.500A) No H-bonds generated for 'chain '8' and resid 114 through 118' Processing helix chain '8' and resid 445 through 451 Processing helix chain '8' and resid 496 through 501 removed outlier: 4.570A pdb=" N LEU 8 501 " --> pdb=" O PRO 8 497 " (cutoff:3.500A) Processing helix chain '9' and resid 21 through 36 removed outlier: 3.987A pdb=" N LYS 9 25 " --> pdb=" O LYS 9 21 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N PHE 9 30 " --> pdb=" O ILE 9 26 " (cutoff:3.500A) Processing helix chain '9' and resid 49 through 53 removed outlier: 4.451A pdb=" N TYR 9 52 " --> pdb=" O TRP 9 49 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N ASN 9 53 " --> pdb=" O LYS 9 50 " (cutoff:3.500A) No H-bonds generated for 'chain '9' and resid 49 through 53' Processing helix chain '9' and resid 114 through 118 removed outlier: 3.914A pdb=" N ILE 9 117 " --> pdb=" O GLY 9 114 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N LYS 9 118 " --> pdb=" O ASP 9 115 " (cutoff:3.500A) No H-bonds generated for 'chain '9' and resid 114 through 118' Processing helix chain '9' and resid 445 through 454 removed outlier: 3.906A pdb=" N THR 9 452 " --> pdb=" O ASN 9 448 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N ILE 9 453 " --> pdb=" O ILE 9 449 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N TYR 9 454 " --> pdb=" O PHE 9 450 " (cutoff:3.500A) Processing helix chain '9' and resid 469 through 474 Processing helix chain 'a' and resid 119 through 127 Processing helix chain 'a' and resid 159 through 164 removed outlier: 4.008A pdb=" N ILE a 163 " --> pdb=" O ASP a 159 " (cutoff:3.500A) Processing helix chain 'a' and resid 264 through 281 removed outlier: 4.034A pdb=" N ASP a 268 " --> pdb=" O TRP a 264 " (cutoff:3.500A) removed outlier: 4.423A pdb=" N VAL a 269 " --> pdb=" O SER a 265 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N SER a 273 " --> pdb=" O VAL a 269 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N GLN a 274 " --> pdb=" O ARG a 270 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N ALA a 279 " --> pdb=" O ASP a 275 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N LEU a 281 " --> pdb=" O THR a 277 " (cutoff:3.500A) Processing helix chain 'a' and resid 420 through 426 removed outlier: 3.933A pdb=" N ARG a 426 " --> pdb=" O GLU a 422 " (cutoff:3.500A) Processing helix chain 'a' and resid 451 through 453 No H-bonds generated for 'chain 'a' and resid 451 through 453' Processing helix chain 'a' and resid 458 through 463 removed outlier: 3.908A pdb=" N ALA a 462 " --> pdb=" O ASP a 458 " (cutoff:3.500A) Processing helix chain 'a' and resid 510 through 514 Processing helix chain 'a' and resid 518 through 522 removed outlier: 4.503A pdb=" N THR a 522 " --> pdb=" O LYS a 519 " (cutoff:3.500A) Processing helix chain 'a' and resid 645 through 651 removed outlier: 3.913A pdb=" N THR a 651 " --> pdb=" O PRO a 647 " (cutoff:3.500A) Processing helix chain 'a' and resid 661 through 676 removed outlier: 4.218A pdb=" N GLU a 665 " --> pdb=" O ASP a 661 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N PHE a 667 " --> pdb=" O ASN a 663 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ILE a 672 " --> pdb=" O CYS a 668 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N TYR a 674 " --> pdb=" O ALA a 670 " (cutoff:3.500A) Processing helix chain 'a' and resid 681 through 688 Processing helix chain 'a' and resid 706 through 712 Processing helix chain 'a' and resid 716 through 724 removed outlier: 3.949A pdb=" N ARG a 720 " --> pdb=" O ASN a 716 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ASP a 721 " --> pdb=" O ALA a 717 " (cutoff:3.500A) Processing helix chain 'a' and resid 731 through 738 Processing helix chain 'a' and resid 743 through 751 removed outlier: 3.856A pdb=" N LYS a 749 " --> pdb=" O LYS a 745 " (cutoff:3.500A) Processing helix chain 'a' and resid 851 through 857 Processing helix chain 'a' and resid 875 through 880 removed outlier: 4.043A pdb=" N ILE a 880 " --> pdb=" O LYS a 876 " (cutoff:3.500A) Processing helix chain 'b' and resid 14 through 27 removed outlier: 3.560A pdb=" N MET b 21 " --> pdb=" O ARG b 17 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N SER b 27 " --> pdb=" O ASN b 23 " (cutoff:3.500A) Processing helix chain 'b' and resid 64 through 75 removed outlier: 4.141A pdb=" N ASP b 70 " --> pdb=" O LEU b 66 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N MET b 71 " --> pdb=" O GLY b 67 " (cutoff:3.500A) removed outlier: 4.121A pdb=" N TRP b 72 " --> pdb=" O VAL b 68 " (cutoff:3.500A) Processing helix chain 'b' and resid 195 through 203 removed outlier: 3.523A pdb=" N ASN b 201 " --> pdb=" O ASP b 197 " (cutoff:3.500A) Processing helix chain 'b' and resid 231 through 235 removed outlier: 4.193A pdb=" N ASP b 235 " --> pdb=" O GLN b 232 " (cutoff:3.500A) Processing helix chain 'c' and resid 13 through 25 removed outlier: 4.135A pdb=" N ARG c 17 " --> pdb=" O THR c 13 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N THR c 18 " --> pdb=" O SER c 14 " (cutoff:3.500A) Processing helix chain 'c' and resid 64 through 75 removed outlier: 3.561A pdb=" N ASP c 70 " --> pdb=" O LEU c 66 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N MET c 71 " --> pdb=" O GLY c 67 " (cutoff:3.500A) Processing helix chain 'c' and resid 82 through 84 No H-bonds generated for 'chain 'c' and resid 82 through 84' Processing helix chain 'c' and resid 149 through 155 Processing helix chain 'c' and resid 195 through 202 removed outlier: 3.956A pdb=" N ASN c 201 " --> pdb=" O ASP c 197 " (cutoff:3.500A) Processing helix chain 'c' and resid 220 through 224 Processing helix chain 'c' and resid 262 through 267 Processing helix chain 'c' and resid 298 through 302 Processing helix chain 'd' and resid 7 through 11 Processing helix chain 'd' and resid 26 through 38 removed outlier: 3.665A pdb=" N LYS d 30 " --> pdb=" O PHE d 26 " (cutoff:3.500A) Processing helix chain 'd' and resid 51 through 60 removed outlier: 4.424A pdb=" N CYS d 57 " --> pdb=" O LEU d 53 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N ASP d 58 " --> pdb=" O ASN d 54 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N LEU d 59 " --> pdb=" O VAL d 55 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N LEU d 60 " --> pdb=" O LEU d 56 " (cutoff:3.500A) Processing helix chain 'd' and resid 60 through 71 removed outlier: 3.764A pdb=" N GLN d 69 " --> pdb=" O LEU d 65 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLY d 71 " --> pdb=" O ILE d 67 " (cutoff:3.500A) Processing helix chain 'd' and resid 73 through 79 removed outlier: 3.898A pdb=" N PHE d 79 " --> pdb=" O VAL d 75 " (cutoff:3.500A) Processing helix chain 'd' and resid 85 through 92 removed outlier: 3.596A pdb=" N VAL d 89 " --> pdb=" O LEU d 85 " (cutoff:3.500A) Processing helix chain 'd' and resid 277 through 281 removed outlier: 3.867A pdb=" N ALA d 280 " --> pdb=" O GLY d 277 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N ASN d 281 " --> pdb=" O ALA d 278 " (cutoff:3.500A) No H-bonds generated for 'chain 'd' and resid 277 through 281' Processing helix chain 'd' and resid 321 through 335 removed outlier: 3.537A pdb=" N ARG d 326 " --> pdb=" O ILE d 322 " (cutoff:3.500A) removed outlier: 4.310A pdb=" N GLU d 327 " --> pdb=" O GLU d 323 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N ILE d 331 " --> pdb=" O GLU d 327 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N LYS d 332 " --> pdb=" O LEU d 328 " (cutoff:3.500A) removed outlier: 4.323A pdb=" N ARG d 333 " --> pdb=" O GLY d 329 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N GLU d 334 " --> pdb=" O THR d 330 " (cutoff:3.500A) Processing helix chain 'd' and resid 341 through 349 removed outlier: 3.549A pdb=" N ASP d 346 " --> pdb=" O ALA d 342 " (cutoff:3.500A) Processing helix chain 'd' and resid 388 through 400 removed outlier: 3.722A pdb=" N ILE d 392 " --> pdb=" O GLN d 388 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N TYR d 399 " --> pdb=" O TYR d 395 " (cutoff:3.500A) Processing helix chain 'd' and resid 434 through 451 removed outlier: 3.870A pdb=" N ILE d 441 " --> pdb=" O GLU d 437 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N ASP d 442 " --> pdb=" O GLY d 438 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N LYS d 443 " --> pdb=" O GLN d 439 " (cutoff:3.500A) Processing helix chain 'd' and resid 460 through 469 removed outlier: 3.505A pdb=" N TYR d 467 " --> pdb=" O LYS d 463 " (cutoff:3.500A) Processing helix chain 'd' and resid 605 through 609 Processing helix chain 'd' and resid 612 through 616 Processing helix chain 'e' and resid 28 through 40 removed outlier: 3.551A pdb=" N ASN e 32 " --> pdb=" O GLU e 28 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ASN e 38 " --> pdb=" O ILE e 34 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N GLN e 40 " --> pdb=" O TRP e 36 " (cutoff:3.500A) Processing helix chain 'e' and resid 53 through 76 removed outlier: 3.942A pdb=" N LEU e 59 " --> pdb=" O VAL e 55 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N LEU e 60 " --> pdb=" O LEU e 56 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N LEU e 65 " --> pdb=" O ALA e 61 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N TYR e 66 " --> pdb=" O TYR e 62 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ASN e 72 " --> pdb=" O GLN e 68 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N TYR e 76 " --> pdb=" O ASN e 72 " (cutoff:3.500A) Processing helix chain 'e' and resid 86 through 95 Processing helix chain 'e' and resid 277 through 281 removed outlier: 3.580A pdb=" N ALA e 280 " --> pdb=" O GLY e 277 " (cutoff:3.500A) Processing helix chain 'e' and resid 303 through 307 removed outlier: 3.847A pdb=" N ASP e 306 " --> pdb=" O ASN e 303 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N ASP e 307 " --> pdb=" O PRO e 304 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 303 through 307' Processing helix chain 'e' and resid 321 through 333 removed outlier: 3.871A pdb=" N ILE e 325 " --> pdb=" O ASP e 321 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N ARG e 326 " --> pdb=" O ILE e 322 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N GLU e 327 " --> pdb=" O GLU e 323 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N LEU e 328 " --> pdb=" O ARG e 324 " (cutoff:3.500A) removed outlier: 3.916A pdb=" N GLY e 329 " --> pdb=" O ILE e 325 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N THR e 330 " --> pdb=" O ARG e 326 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N ARG e 333 " --> pdb=" O GLY e 329 " (cutoff:3.500A) Processing helix chain 'e' and resid 341 through 354 removed outlier: 3.776A pdb=" N TYR e 345 " --> pdb=" O THR e 341 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N ASP e 346 " --> pdb=" O ALA e 342 " (cutoff:3.500A) Processing helix chain 'e' and resid 388 through 394 Processing helix chain 'e' and resid 425 through 429 removed outlier: 3.546A pdb=" N LYS e 428 " --> pdb=" O ALA e 425 " (cutoff:3.500A) Processing helix chain 'e' and resid 432 through 450 removed outlier: 3.663A pdb=" N LEU e 436 " --> pdb=" O SER e 432 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N ILE e 441 " --> pdb=" O GLU e 437 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N ASP e 442 " --> pdb=" O GLY e 438 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N LYS e 443 " --> pdb=" O GLN e 439 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ILE e 444 " --> pdb=" O ILE e 440 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N TYR e 448 " --> pdb=" O ILE e 444 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N THR e 449 " --> pdb=" O ASP e 445 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N GLU e 450 " --> pdb=" O ARG e 446 " (cutoff:3.500A) Processing helix chain 'e' and resid 460 through 470 removed outlier: 4.203A pdb=" N TYR e 467 " --> pdb=" O LYS e 463 " (cutoff:3.500A) Processing helix chain 'e' and resid 605 through 610 Processing helix chain 'e' and resid 643 through 647 removed outlier: 3.632A pdb=" N LEU e 646 " --> pdb=" O GLU e 643 " (cutoff:3.500A) Processing helix chain 'f' and resid 31 through 40 removed outlier: 3.854A pdb=" N TYR f 35 " --> pdb=" O ASN f 31 " (cutoff:3.500A) Processing helix chain 'f' and resid 73 through 78 removed outlier: 3.744A pdb=" N ASN f 77 " --> pdb=" O LEU f 73 " (cutoff:3.500A) Processing helix chain 'f' and resid 89 through 102 removed outlier: 3.571A pdb=" N ALA f 93 " --> pdb=" O SER f 89 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N TYR f 94 " --> pdb=" O GLN f 90 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N GLN f 99 " --> pdb=" O GLN f 95 " (cutoff:3.500A) Processing helix chain 'f' and resid 155 through 165 removed outlier: 3.617A pdb=" N LYS f 165 " --> pdb=" O LEU f 161 " (cutoff:3.500A) Processing helix chain 'f' and resid 175 through 191 removed outlier: 4.414A pdb=" N SER f 179 " --> pdb=" O SER f 175 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N ARG f 186 " --> pdb=" O ASN f 182 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N MET f 188 " --> pdb=" O LEU f 184 " (cutoff:3.500A) Processing helix chain 'g' and resid 22 through 27 Processing helix chain 'g' and resid 27 through 32 removed outlier: 3.501A pdb=" N ASP g 31 " --> pdb=" O ASN g 27 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N GLU g 32 " --> pdb=" O GLU g 28 " (cutoff:3.500A) No H-bonds generated for 'chain 'g' and resid 27 through 32' Processing helix chain 'g' and resid 42 through 47 removed outlier: 4.612A pdb=" N ALA g 46 " --> pdb=" O VAL g 42 " (cutoff:3.500A) Processing helix chain 'g' and resid 48 through 52 removed outlier: 4.464A pdb=" N THR g 51 " --> pdb=" O ALA g 48 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N TYR g 52 " --> pdb=" O TRP g 49 " (cutoff:3.500A) No H-bonds generated for 'chain 'g' and resid 48 through 52' Processing helix chain 'g' and resid 114 through 118 removed outlier: 4.210A pdb=" N ILE g 117 " --> pdb=" O GLY g 114 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS g 118 " --> pdb=" O ASP g 115 " (cutoff:3.500A) No H-bonds generated for 'chain 'g' and resid 114 through 118' Processing helix chain 'g' and resid 469 through 474 Processing helix chain 'h' and resid 22 through 37 removed outlier: 3.830A pdb=" N GLU h 28 " --> pdb=" O ILE h 24 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N TYR h 35 " --> pdb=" O ASP h 31 " (cutoff:3.500A) Processing helix chain 'h' and resid 49 through 53 Processing helix chain 'h' and resid 114 through 118 removed outlier: 4.173A pdb=" N ILE h 117 " --> pdb=" O GLY h 114 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LYS h 118 " --> pdb=" O ASP h 115 " (cutoff:3.500A) No H-bonds generated for 'chain 'h' and resid 114 through 118' Processing helix chain 'h' and resid 445 through 451 Processing helix chain 'h' and resid 496 through 501 removed outlier: 4.571A pdb=" N LEU h 501 " --> pdb=" O PRO h 497 " (cutoff:3.500A) Processing helix chain 'i' and resid 21 through 36 removed outlier: 3.987A pdb=" N LYS i 25 " --> pdb=" O LYS i 21 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N PHE i 30 " --> pdb=" O ILE i 26 " (cutoff:3.500A) Processing helix chain 'i' and resid 49 through 53 removed outlier: 4.451A pdb=" N TYR i 52 " --> pdb=" O TRP i 49 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N ASN i 53 " --> pdb=" O LYS i 50 " (cutoff:3.500A) No H-bonds generated for 'chain 'i' and resid 49 through 53' Processing helix chain 'i' and resid 114 through 118 removed outlier: 3.914A pdb=" N ILE i 117 " --> pdb=" O GLY i 114 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LYS i 118 " --> pdb=" O ASP i 115 " (cutoff:3.500A) No H-bonds generated for 'chain 'i' and resid 114 through 118' Processing helix chain 'i' and resid 445 through 454 removed outlier: 3.906A pdb=" N THR i 452 " --> pdb=" O ASN i 448 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N ILE i 453 " --> pdb=" O ILE i 449 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N TYR i 454 " --> pdb=" O PHE i 450 " (cutoff:3.500A) Processing helix chain 'i' and resid 469 through 474 Processing helix chain 'j' and resid 119 through 127 Processing helix chain 'j' and resid 159 through 164 removed outlier: 4.008A pdb=" N ILE j 163 " --> pdb=" O ASP j 159 " (cutoff:3.500A) Processing helix chain 'j' and resid 264 through 281 removed outlier: 4.034A pdb=" N ASP j 268 " --> pdb=" O TRP j 264 " (cutoff:3.500A) removed outlier: 4.423A pdb=" N VAL j 269 " --> pdb=" O SER j 265 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N SER j 273 " --> pdb=" O VAL j 269 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N GLN j 274 " --> pdb=" O ARG j 270 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ALA j 279 " --> pdb=" O ASP j 275 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N LEU j 281 " --> pdb=" O THR j 277 " (cutoff:3.500A) Processing helix chain 'j' and resid 420 through 426 removed outlier: 3.933A pdb=" N ARG j 426 " --> pdb=" O GLU j 422 " (cutoff:3.500A) Processing helix chain 'j' and resid 451 through 453 No H-bonds generated for 'chain 'j' and resid 451 through 453' Processing helix chain 'j' and resid 458 through 463 removed outlier: 3.909A pdb=" N ALA j 462 " --> pdb=" O ASP j 458 " (cutoff:3.500A) Processing helix chain 'j' and resid 510 through 514 Processing helix chain 'j' and resid 518 through 522 removed outlier: 4.503A pdb=" N THR j 522 " --> pdb=" O LYS j 519 " (cutoff:3.500A) Processing helix chain 'j' and resid 645 through 651 removed outlier: 3.913A pdb=" N THR j 651 " --> pdb=" O PRO j 647 " (cutoff:3.500A) Processing helix chain 'j' and resid 661 through 676 removed outlier: 4.218A pdb=" N GLU j 665 " --> pdb=" O ASP j 661 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N PHE j 667 " --> pdb=" O ASN j 663 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ILE j 672 " --> pdb=" O CYS j 668 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N TYR j 674 " --> pdb=" O ALA j 670 " (cutoff:3.500A) Processing helix chain 'j' and resid 681 through 688 Processing helix chain 'j' and resid 706 through 712 Processing helix chain 'j' and resid 716 through 724 removed outlier: 3.949A pdb=" N ARG j 720 " --> pdb=" O ASN j 716 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ASP j 721 " --> pdb=" O ALA j 717 " (cutoff:3.500A) Processing helix chain 'j' and resid 731 through 738 Processing helix chain 'j' and resid 743 through 751 removed outlier: 3.856A pdb=" N LYS j 749 " --> pdb=" O LYS j 745 " (cutoff:3.500A) Processing helix chain 'j' and resid 851 through 857 Processing helix chain 'j' and resid 875 through 880 removed outlier: 4.043A pdb=" N ILE j 880 " --> pdb=" O LYS j 876 " (cutoff:3.500A) Processing helix chain 'k' and resid 14 through 27 removed outlier: 3.560A pdb=" N MET k 21 " --> pdb=" O ARG k 17 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N SER k 27 " --> pdb=" O ASN k 23 " (cutoff:3.500A) Processing helix chain 'k' and resid 64 through 75 removed outlier: 4.141A pdb=" N ASP k 70 " --> pdb=" O LEU k 66 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N MET k 71 " --> pdb=" O GLY k 67 " (cutoff:3.500A) removed outlier: 4.121A pdb=" N TRP k 72 " --> pdb=" O VAL k 68 " (cutoff:3.500A) Processing helix chain 'k' and resid 195 through 203 removed outlier: 3.523A pdb=" N ASN k 201 " --> pdb=" O ASP k 197 " (cutoff:3.500A) Processing helix chain 'k' and resid 231 through 235 removed outlier: 4.193A pdb=" N ASP k 235 " --> pdb=" O GLN k 232 " (cutoff:3.500A) Processing helix chain 'l' and resid 13 through 25 removed outlier: 4.135A pdb=" N ARG l 17 " --> pdb=" O THR l 13 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N THR l 18 " --> pdb=" O SER l 14 " (cutoff:3.500A) Processing helix chain 'l' and resid 64 through 75 removed outlier: 3.561A pdb=" N ASP l 70 " --> pdb=" O LEU l 66 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N MET l 71 " --> pdb=" O GLY l 67 " (cutoff:3.500A) Processing helix chain 'l' and resid 82 through 84 No H-bonds generated for 'chain 'l' and resid 82 through 84' Processing helix chain 'l' and resid 149 through 155 Processing helix chain 'l' and resid 195 through 202 removed outlier: 3.957A pdb=" N ASN l 201 " --> pdb=" O ASP l 197 " (cutoff:3.500A) Processing helix chain 'l' and resid 220 through 224 Processing helix chain 'l' and resid 262 through 267 Processing helix chain 'l' and resid 298 through 302 Processing helix chain 'm' and resid 7 through 11 Processing helix chain 'm' and resid 26 through 38 removed outlier: 3.665A pdb=" N LYS m 30 " --> pdb=" O PHE m 26 " (cutoff:3.500A) Processing helix chain 'm' and resid 51 through 60 removed outlier: 4.424A pdb=" N CYS m 57 " --> pdb=" O LEU m 53 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N ASP m 58 " --> pdb=" O ASN m 54 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N LEU m 59 " --> pdb=" O VAL m 55 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N LEU m 60 " --> pdb=" O LEU m 56 " (cutoff:3.500A) Processing helix chain 'm' and resid 60 through 71 removed outlier: 3.764A pdb=" N GLN m 69 " --> pdb=" O LEU m 65 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLY m 71 " --> pdb=" O ILE m 67 " (cutoff:3.500A) Processing helix chain 'm' and resid 73 through 79 removed outlier: 3.898A pdb=" N PHE m 79 " --> pdb=" O VAL m 75 " (cutoff:3.500A) Processing helix chain 'm' and resid 85 through 92 removed outlier: 3.595A pdb=" N VAL m 89 " --> pdb=" O LEU m 85 " (cutoff:3.500A) Processing helix chain 'm' and resid 277 through 281 removed outlier: 3.867A pdb=" N ALA m 280 " --> pdb=" O GLY m 277 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N ASN m 281 " --> pdb=" O ALA m 278 " (cutoff:3.500A) No H-bonds generated for 'chain 'm' and resid 277 through 281' Processing helix chain 'm' and resid 321 through 335 removed outlier: 3.536A pdb=" N ARG m 326 " --> pdb=" O ILE m 322 " (cutoff:3.500A) removed outlier: 4.310A pdb=" N GLU m 327 " --> pdb=" O GLU m 323 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N ILE m 331 " --> pdb=" O GLU m 327 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N LYS m 332 " --> pdb=" O LEU m 328 " (cutoff:3.500A) removed outlier: 4.323A pdb=" N ARG m 333 " --> pdb=" O GLY m 329 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N GLU m 334 " --> pdb=" O THR m 330 " (cutoff:3.500A) Processing helix chain 'm' and resid 341 through 349 removed outlier: 3.549A pdb=" N ASP m 346 " --> pdb=" O ALA m 342 " (cutoff:3.500A) Processing helix chain 'm' and resid 388 through 400 removed outlier: 3.722A pdb=" N ILE m 392 " --> pdb=" O GLN m 388 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N TYR m 399 " --> pdb=" O TYR m 395 " (cutoff:3.500A) Processing helix chain 'm' and resid 434 through 451 removed outlier: 3.870A pdb=" N ILE m 441 " --> pdb=" O GLU m 437 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N ASP m 442 " --> pdb=" O GLY m 438 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N LYS m 443 " --> pdb=" O GLN m 439 " (cutoff:3.500A) Processing helix chain 'm' and resid 460 through 469 removed outlier: 3.506A pdb=" N TYR m 467 " --> pdb=" O LYS m 463 " (cutoff:3.500A) Processing helix chain 'm' and resid 605 through 609 Processing helix chain 'm' and resid 612 through 616 Processing helix chain 'n' and resid 28 through 40 removed outlier: 3.551A pdb=" N ASN n 32 " --> pdb=" O GLU n 28 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ASN n 38 " --> pdb=" O ILE n 34 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N GLN n 40 " --> pdb=" O TRP n 36 " (cutoff:3.500A) Processing helix chain 'n' and resid 53 through 76 removed outlier: 3.942A pdb=" N LEU n 59 " --> pdb=" O VAL n 55 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N LEU n 60 " --> pdb=" O LEU n 56 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N LEU n 65 " --> pdb=" O ALA n 61 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N TYR n 66 " --> pdb=" O TYR n 62 " (cutoff:3.500A) removed outlier: 4.161A pdb=" N ASN n 72 " --> pdb=" O GLN n 68 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N TYR n 76 " --> pdb=" O ASN n 72 " (cutoff:3.500A) Processing helix chain 'n' and resid 86 through 95 Processing helix chain 'n' and resid 277 through 281 removed outlier: 3.579A pdb=" N ALA n 280 " --> pdb=" O GLY n 277 " (cutoff:3.500A) Processing helix chain 'n' and resid 303 through 307 removed outlier: 3.847A pdb=" N ASP n 306 " --> pdb=" O ASN n 303 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N ASP n 307 " --> pdb=" O PRO n 304 " (cutoff:3.500A) No H-bonds generated for 'chain 'n' and resid 303 through 307' Processing helix chain 'n' and resid 321 through 333 removed outlier: 3.871A pdb=" N ILE n 325 " --> pdb=" O ASP n 321 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N ARG n 326 " --> pdb=" O ILE n 322 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N GLU n 327 " --> pdb=" O GLU n 323 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N LEU n 328 " --> pdb=" O ARG n 324 " (cutoff:3.500A) removed outlier: 3.916A pdb=" N GLY n 329 " --> pdb=" O ILE n 325 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N THR n 330 " --> pdb=" O ARG n 326 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N ARG n 333 " --> pdb=" O GLY n 329 " (cutoff:3.500A) Processing helix chain 'n' and resid 341 through 354 removed outlier: 3.776A pdb=" N TYR n 345 " --> pdb=" O THR n 341 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N ASP n 346 " --> pdb=" O ALA n 342 " (cutoff:3.500A) Processing helix chain 'n' and resid 388 through 394 Processing helix chain 'n' and resid 425 through 429 removed outlier: 3.546A pdb=" N LYS n 428 " --> pdb=" O ALA n 425 " (cutoff:3.500A) Processing helix chain 'n' and resid 432 through 450 removed outlier: 3.663A pdb=" N LEU n 436 " --> pdb=" O SER n 432 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N ILE n 441 " --> pdb=" O GLU n 437 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N ASP n 442 " --> pdb=" O GLY n 438 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LYS n 443 " --> pdb=" O GLN n 439 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ILE n 444 " --> pdb=" O ILE n 440 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N TYR n 448 " --> pdb=" O ILE n 444 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N THR n 449 " --> pdb=" O ASP n 445 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N GLU n 450 " --> pdb=" O ARG n 446 " (cutoff:3.500A) Processing helix chain 'n' and resid 460 through 470 removed outlier: 4.203A pdb=" N TYR n 467 " --> pdb=" O LYS n 463 " (cutoff:3.500A) Processing helix chain 'n' and resid 605 through 610 Processing helix chain 'n' and resid 643 through 647 removed outlier: 3.632A pdb=" N LEU n 646 " --> pdb=" O GLU n 643 " (cutoff:3.500A) Processing helix chain 'o' and resid 31 through 40 removed outlier: 3.854A pdb=" N TYR o 35 " --> pdb=" O ASN o 31 " (cutoff:3.500A) Processing helix chain 'o' and resid 73 through 78 removed outlier: 3.745A pdb=" N ASN o 77 " --> pdb=" O LEU o 73 " (cutoff:3.500A) Processing helix chain 'o' and resid 89 through 102 removed outlier: 3.571A pdb=" N ALA o 93 " --> pdb=" O SER o 89 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N TYR o 94 " --> pdb=" O GLN o 90 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N GLN o 99 " --> pdb=" O GLN o 95 " (cutoff:3.500A) Processing helix chain 'o' and resid 155 through 165 removed outlier: 3.617A pdb=" N LYS o 165 " --> pdb=" O LEU o 161 " (cutoff:3.500A) Processing helix chain 'o' and resid 175 through 191 removed outlier: 4.414A pdb=" N SER o 179 " --> pdb=" O SER o 175 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N ARG o 186 " --> pdb=" O ASN o 182 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N MET o 188 " --> pdb=" O LEU o 184 " (cutoff:3.500A) Processing helix chain 'p' and resid 22 through 27 Processing helix chain 'p' and resid 27 through 32 removed outlier: 3.501A pdb=" N ASP p 31 " --> pdb=" O ASN p 27 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N GLU p 32 " --> pdb=" O GLU p 28 " (cutoff:3.500A) No H-bonds generated for 'chain 'p' and resid 27 through 32' Processing helix chain 'p' and resid 42 through 47 removed outlier: 4.613A pdb=" N ALA p 46 " --> pdb=" O VAL p 42 " (cutoff:3.500A) Processing helix chain 'p' and resid 48 through 52 removed outlier: 4.463A pdb=" N THR p 51 " --> pdb=" O ALA p 48 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N TYR p 52 " --> pdb=" O TRP p 49 " (cutoff:3.500A) No H-bonds generated for 'chain 'p' and resid 48 through 52' Processing helix chain 'p' and resid 114 through 118 removed outlier: 4.210A pdb=" N ILE p 117 " --> pdb=" O GLY p 114 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS p 118 " --> pdb=" O ASP p 115 " (cutoff:3.500A) No H-bonds generated for 'chain 'p' and resid 114 through 118' Processing helix chain 'p' and resid 469 through 474 Processing helix chain 'q' and resid 22 through 37 removed outlier: 3.830A pdb=" N GLU q 28 " --> pdb=" O ILE q 24 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N TYR q 35 " --> pdb=" O ASP q 31 " (cutoff:3.500A) Processing helix chain 'q' and resid 49 through 53 Processing helix chain 'q' and resid 114 through 118 removed outlier: 4.173A pdb=" N ILE q 117 " --> pdb=" O GLY q 114 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LYS q 118 " --> pdb=" O ASP q 115 " (cutoff:3.500A) No H-bonds generated for 'chain 'q' and resid 114 through 118' Processing helix chain 'q' and resid 445 through 451 Processing helix chain 'q' and resid 496 through 501 removed outlier: 4.570A pdb=" N LEU q 501 " --> pdb=" O PRO q 497 " (cutoff:3.500A) Processing helix chain 'r' and resid 21 through 36 removed outlier: 3.987A pdb=" N LYS r 25 " --> pdb=" O LYS r 21 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N PHE r 30 " --> pdb=" O ILE r 26 " (cutoff:3.500A) Processing helix chain 'r' and resid 49 through 53 removed outlier: 4.451A pdb=" N TYR r 52 " --> pdb=" O TRP r 49 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N ASN r 53 " --> pdb=" O LYS r 50 " (cutoff:3.500A) No H-bonds generated for 'chain 'r' and resid 49 through 53' Processing helix chain 'r' and resid 114 through 118 removed outlier: 3.914A pdb=" N ILE r 117 " --> pdb=" O GLY r 114 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N LYS r 118 " --> pdb=" O ASP r 115 " (cutoff:3.500A) No H-bonds generated for 'chain 'r' and resid 114 through 118' Processing helix chain 'r' and resid 445 through 454 removed outlier: 3.906A pdb=" N THR r 452 " --> pdb=" O ASN r 448 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N ILE r 453 " --> pdb=" O ILE r 449 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N TYR r 454 " --> pdb=" O PHE r 450 " (cutoff:3.500A) Processing helix chain 'r' and resid 469 through 474 Processing sheet with id= 1, first strand: chain 'A' and resid 12 through 14 removed outlier: 3.620A pdb=" N GLN A 22 " --> pdb=" O SER A 14 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'A' and resid 57 through 62 removed outlier: 5.484A pdb=" N ASN A 58 " --> pdb=" O ILE A 38 " (cutoff:3.500A) removed outlier: 6.629A pdb=" N ILE A 38 " --> pdb=" O ASN A 58 " (cutoff:3.500A) removed outlier: 4.661A pdb=" N GLY A 60 " --> pdb=" O VAL A 36 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'A' and resid 117 through 118 Processing sheet with id= 4, first strand: chain 'A' and resid 174 through 175 Processing sheet with id= 5, first strand: chain 'A' and resid 191 through 193 removed outlier: 3.718A pdb=" N LYS A 210 " --> pdb=" O LEU A 201 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'A' and resid 247 through 248 Processing sheet with id= 7, first strand: chain 'A' and resid 309 through 312 removed outlier: 4.885A pdb=" N ALA A 310 " --> pdb=" O VAL A 321 " (cutoff:3.500A) removed outlier: 5.191A pdb=" N VAL A 321 " --> pdb=" O ALA A 310 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'A' and resid 455 through 456 removed outlier: 3.575A pdb=" N VAL A 456 " --> pdb=" O LYS A 472 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N LYS A 472 " --> pdb=" O VAL A 456 " (cutoff:3.500A) No H-bonds generated for sheet with id= 8 Processing sheet with id= 9, first strand: chain 'A' and resid 558 through 560 removed outlier: 3.799A pdb=" N HIS A 558 " --> pdb=" O VAL A 569 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N THR A 567 " --> pdb=" O TYR A 560 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'A' and resid 574 through 575 removed outlier: 3.657A pdb=" N PHE A 575 " --> pdb=" O VAL A 608 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N VAL A 608 " --> pdb=" O PHE A 575 " (cutoff:3.500A) No H-bonds generated for sheet with id= 10 Processing sheet with id= 11, first strand: chain 'A' and resid 827 through 828 removed outlier: 7.131A pdb=" N CYS A 793 " --> pdb=" O LEU A 816 " (cutoff:3.500A) removed outlier: 7.296A pdb=" N LEU A 816 " --> pdb=" O CYS A 793 " (cutoff:3.500A) removed outlier: 5.584A pdb=" N VAL A 795 " --> pdb=" O HIS A 814 " (cutoff:3.500A) removed outlier: 6.734A pdb=" N HIS A 814 " --> pdb=" O VAL A 795 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N ILE A 771 " --> pdb=" O ILE A 839 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'A' and resid 912 through 915 removed outlier: 3.555A pdb=" N GLU B 327 " --> pdb=" O ASN A 914 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'A' and resid 1027 through 1028 Processing sheet with id= 14, first strand: chain 'B' and resid 9 through 10 removed outlier: 5.465A pdb=" N MET C 309 " --> pdb=" O THR C 276 " (cutoff:3.500A) removed outlier: 6.570A pdb=" N THR C 276 " --> pdb=" O MET C 309 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N TYR C 311 " --> pdb=" O ILE C 274 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'B' and resid 80 through 81 removed outlier: 3.545A pdb=" N VAL B 81 " --> pdb=" O ILE B 37 " (cutoff:3.500A) removed outlier: 4.591A pdb=" N ILE B 37 " --> pdb=" O VAL B 81 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'B' and resid 93 through 94 removed outlier: 6.878A pdb=" N ARG B 93 " --> pdb=" O VAL B 113 " (cutoff:3.500A) No H-bonds generated for sheet with id= 16 Processing sheet with id= 17, first strand: chain 'B' and resid 133 through 136 removed outlier: 6.561A pdb=" N VAL B 187 " --> pdb=" O ASP B 135 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'C' and resid 207 through 209 removed outlier: 4.062A pdb=" N THR C 246 " --> pdb=" O VAL C 89 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'C' and resid 112 through 113 Processing sheet with id= 20, first strand: chain 'D' and resid 108 through 110 removed outlier: 3.531A pdb=" N THR D 108 " --> pdb=" O LEU D 167 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'D' and resid 132 through 133 removed outlier: 4.004A pdb=" N LEU D 132 " --> pdb=" O SER D 287 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'D' and resid 173 through 178 removed outlier: 3.562A pdb=" N ILE D 270 " --> pdb=" O THR D 175 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'D' and resid 225 through 226 Processing sheet with id= 24, first strand: chain 'D' and resid 362 through 364 removed outlier: 6.229A pdb=" N ALA D 372 " --> pdb=" O SER D 407 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'D' and resid 415 through 417 Processing sheet with id= 26, first strand: chain 'D' and resid 479 through 480 removed outlier: 6.945A pdb=" N LEU D 420 " --> pdb=" O ASP D 654 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'E' and resid 107 through 109 removed outlier: 3.612A pdb=" N THR E 108 " --> pdb=" O LEU E 167 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N LEU E 167 " --> pdb=" O THR E 108 " (cutoff:3.500A) removed outlier: 4.555A pdb=" N LYS E 166 " --> pdb=" O ARG E 148 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ARG E 148 " --> pdb=" O LYS E 166 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'E' and resid 111 through 115 removed outlier: 7.662A pdb=" N MET E 111 " --> pdb=" O ILE E 300 " (cutoff:3.500A) removed outlier: 5.505A pdb=" N ILE E 300 " --> pdb=" O MET E 111 " (cutoff:3.500A) removed outlier: 7.200A pdb=" N THR E 113 " --> pdb=" O ILE E 298 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'E' and resid 171 through 173 removed outlier: 3.809A pdb=" N VAL E 173 " --> pdb=" O TYR E 272 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N TYR E 272 " --> pdb=" O VAL E 173 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N ILE E 273 " --> pdb=" O GLN E 196 " (cutoff:3.500A) removed outlier: 6.945A pdb=" N GLN E 196 " --> pdb=" O ILE E 273 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'E' and resid 227 through 228 Processing sheet with id= 31, first strand: chain 'E' and resid 357 through 362 removed outlier: 4.268A pdb=" N VAL E 360 " --> pdb=" O ALA E 375 " (cutoff:3.500A) removed outlier: 6.793A pdb=" N ALA E 375 " --> pdb=" O VAL E 360 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'E' and resid 415 through 420 removed outlier: 3.856A pdb=" N ASN E 419 " --> pdb=" O THR E 481 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N THR E 481 " --> pdb=" O ASN E 419 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'E' and resid 541 through 542 Processing sheet with id= 34, first strand: chain 'F' and resid 123 through 124 Processing sheet with id= 35, first strand: chain 'G' and resid 460 through 462 removed outlier: 3.880A pdb=" N ILE G 599 " --> pdb=" O LYS G 479 " (cutoff:3.500A) removed outlier: 7.295A pdb=" N SER G 477 " --> pdb=" O ILE G 601 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'G' and resid 460 through 462 removed outlier: 5.590A pdb=" N ILE G 593 " --> pdb=" O VAL I 488 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'G' and resid 486 through 489 removed outlier: 4.232A pdb=" N VAL H 595 " --> pdb=" O VAL G 488 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'G' and resid 535 through 544 removed outlier: 4.010A pdb=" N ALA H 574 " --> pdb=" O THR G 537 " (cutoff:3.500A) removed outlier: 6.252A pdb=" N GLU G 539 " --> pdb=" O ALA H 572 " (cutoff:3.500A) removed outlier: 6.023A pdb=" N ALA H 572 " --> pdb=" O GLU G 539 " (cutoff:3.500A) removed outlier: 5.798A pdb=" N VAL G 541 " --> pdb=" O ARG H 570 " (cutoff:3.500A) removed outlier: 6.011A pdb=" N ARG H 570 " --> pdb=" O VAL G 541 " (cutoff:3.500A) removed outlier: 5.886A pdb=" N ILE G 543 " --> pdb=" O LYS H 568 " (cutoff:3.500A) removed outlier: 4.880A pdb=" N LYS H 568 " --> pdb=" O ILE G 543 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'G' and resid 567 through 572 removed outlier: 3.912A pdb=" N THR G 567 " --> pdb=" O ASP I 545 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N GLU G 571 " --> pdb=" O VAL I 541 " (cutoff:3.500A) removed outlier: 5.671A pdb=" N VAL I 541 " --> pdb=" O GLU G 571 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'H' and resid 420 through 421 Processing sheet with id= 41, first strand: chain 'H' and resid 478 through 479 Processing sheet with id= 42, first strand: chain 'H' and resid 519 through 520 Processing sheet with id= 43, first strand: chain 'H' and resid 541 through 542 Processing sheet with id= 44, first strand: chain 'I' and resid 419 through 420 removed outlier: 4.503A pdb=" N ASP I 419 " --> pdb=" O VAL I 436 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'I' and resid 478 through 480 Processing sheet with id= 46, first strand: chain 'J' and resid 12 through 14 removed outlier: 3.620A pdb=" N GLN J 22 " --> pdb=" O SER J 14 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'J' and resid 57 through 62 removed outlier: 5.484A pdb=" N ASN J 58 " --> pdb=" O ILE J 38 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N ILE J 38 " --> pdb=" O ASN J 58 " (cutoff:3.500A) removed outlier: 4.660A pdb=" N GLY J 60 " --> pdb=" O VAL J 36 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'J' and resid 117 through 118 Processing sheet with id= 49, first strand: chain 'J' and resid 174 through 175 Processing sheet with id= 50, first strand: chain 'J' and resid 191 through 193 removed outlier: 3.718A pdb=" N LYS J 210 " --> pdb=" O LEU J 201 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'J' and resid 247 through 248 Processing sheet with id= 52, first strand: chain 'J' and resid 309 through 312 removed outlier: 4.885A pdb=" N ALA J 310 " --> pdb=" O VAL J 321 " (cutoff:3.500A) removed outlier: 5.191A pdb=" N VAL J 321 " --> pdb=" O ALA J 310 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'J' and resid 455 through 456 removed outlier: 3.575A pdb=" N VAL J 456 " --> pdb=" O LYS J 472 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N LYS J 472 " --> pdb=" O VAL J 456 " (cutoff:3.500A) No H-bonds generated for sheet with id= 53 Processing sheet with id= 54, first strand: chain 'J' and resid 558 through 560 removed outlier: 3.798A pdb=" N HIS J 558 " --> pdb=" O VAL J 569 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N THR J 567 " --> pdb=" O TYR J 560 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'J' and resid 574 through 575 removed outlier: 3.656A pdb=" N PHE J 575 " --> pdb=" O VAL J 608 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N VAL J 608 " --> pdb=" O PHE J 575 " (cutoff:3.500A) No H-bonds generated for sheet with id= 55 Processing sheet with id= 56, first strand: chain 'J' and resid 827 through 828 removed outlier: 7.131A pdb=" N CYS J 793 " --> pdb=" O LEU J 816 " (cutoff:3.500A) removed outlier: 7.296A pdb=" N LEU J 816 " --> pdb=" O CYS J 793 " (cutoff:3.500A) removed outlier: 5.584A pdb=" N VAL J 795 " --> pdb=" O HIS J 814 " (cutoff:3.500A) removed outlier: 6.734A pdb=" N HIS J 814 " --> pdb=" O VAL J 795 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N ILE J 771 " --> pdb=" O ILE J 839 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'J' and resid 912 through 915 removed outlier: 3.555A pdb=" N GLU K 327 " --> pdb=" O ASN J 914 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'J' and resid 1027 through 1028 Processing sheet with id= 59, first strand: chain 'K' and resid 9 through 10 removed outlier: 5.465A pdb=" N MET L 309 " --> pdb=" O THR L 276 " (cutoff:3.500A) removed outlier: 6.570A pdb=" N THR L 276 " --> pdb=" O MET L 309 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N TYR L 311 " --> pdb=" O ILE L 274 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'K' and resid 80 through 81 removed outlier: 3.545A pdb=" N VAL K 81 " --> pdb=" O ILE K 37 " (cutoff:3.500A) removed outlier: 4.591A pdb=" N ILE K 37 " --> pdb=" O VAL K 81 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'K' and resid 93 through 94 removed outlier: 6.878A pdb=" N ARG K 93 " --> pdb=" O VAL K 113 " (cutoff:3.500A) No H-bonds generated for sheet with id= 61 Processing sheet with id= 62, first strand: chain 'K' and resid 133 through 136 removed outlier: 6.561A pdb=" N VAL K 187 " --> pdb=" O ASP K 135 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'L' and resid 207 through 209 removed outlier: 4.063A pdb=" N THR L 246 " --> pdb=" O VAL L 89 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'L' and resid 112 through 113 Processing sheet with id= 65, first strand: chain 'M' and resid 108 through 110 removed outlier: 3.531A pdb=" N THR M 108 " --> pdb=" O LEU M 167 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'M' and resid 132 through 133 removed outlier: 4.004A pdb=" N LEU M 132 " --> pdb=" O SER M 287 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'M' and resid 173 through 178 removed outlier: 3.562A pdb=" N ILE M 270 " --> pdb=" O THR M 175 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'M' and resid 225 through 226 Processing sheet with id= 69, first strand: chain 'M' and resid 362 through 364 removed outlier: 6.229A pdb=" N ALA M 372 " --> pdb=" O SER M 407 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'M' and resid 415 through 417 Processing sheet with id= 71, first strand: chain 'M' and resid 479 through 480 removed outlier: 6.944A pdb=" N LEU M 420 " --> pdb=" O ASP M 654 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'N' and resid 107 through 109 removed outlier: 3.612A pdb=" N THR N 108 " --> pdb=" O LEU N 167 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N LEU N 167 " --> pdb=" O THR N 108 " (cutoff:3.500A) removed outlier: 4.554A pdb=" N LYS N 166 " --> pdb=" O ARG N 148 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ARG N 148 " --> pdb=" O LYS N 166 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain 'N' and resid 111 through 115 removed outlier: 7.661A pdb=" N MET N 111 " --> pdb=" O ILE N 300 " (cutoff:3.500A) removed outlier: 5.505A pdb=" N ILE N 300 " --> pdb=" O MET N 111 " (cutoff:3.500A) removed outlier: 7.200A pdb=" N THR N 113 " --> pdb=" O ILE N 298 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain 'N' and resid 171 through 173 removed outlier: 3.809A pdb=" N VAL N 173 " --> pdb=" O TYR N 272 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N TYR N 272 " --> pdb=" O VAL N 173 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N ILE N 273 " --> pdb=" O GLN N 196 " (cutoff:3.500A) removed outlier: 6.945A pdb=" N GLN N 196 " --> pdb=" O ILE N 273 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain 'N' and resid 227 through 228 Processing sheet with id= 76, first strand: chain 'N' and resid 357 through 362 removed outlier: 4.267A pdb=" N VAL N 360 " --> pdb=" O ALA N 375 " (cutoff:3.500A) removed outlier: 6.793A pdb=" N ALA N 375 " --> pdb=" O VAL N 360 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain 'N' and resid 415 through 420 removed outlier: 3.856A pdb=" N ASN N 419 " --> pdb=" O THR N 481 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N THR N 481 " --> pdb=" O ASN N 419 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain 'N' and resid 541 through 542 Processing sheet with id= 79, first strand: chain 'O' and resid 123 through 124 Processing sheet with id= 80, first strand: chain 'P' and resid 460 through 462 removed outlier: 3.880A pdb=" N ILE P 599 " --> pdb=" O LYS P 479 " (cutoff:3.500A) removed outlier: 7.296A pdb=" N SER P 477 " --> pdb=" O ILE P 601 " (cutoff:3.500A) Processing sheet with id= 81, first strand: chain 'P' and resid 460 through 462 removed outlier: 5.591A pdb=" N ILE P 593 " --> pdb=" O VAL R 488 " (cutoff:3.500A) Processing sheet with id= 82, first strand: chain 'P' and resid 486 through 489 removed outlier: 4.232A pdb=" N VAL Q 595 " --> pdb=" O VAL P 488 " (cutoff:3.500A) Processing sheet with id= 83, first strand: chain 'P' and resid 535 through 544 removed outlier: 4.010A pdb=" N ALA Q 574 " --> pdb=" O THR P 537 " (cutoff:3.500A) removed outlier: 6.252A pdb=" N GLU P 539 " --> pdb=" O ALA Q 572 " (cutoff:3.500A) removed outlier: 6.023A pdb=" N ALA Q 572 " --> pdb=" O GLU P 539 " (cutoff:3.500A) removed outlier: 5.797A pdb=" N VAL P 541 " --> pdb=" O ARG Q 570 " (cutoff:3.500A) removed outlier: 6.010A pdb=" N ARG Q 570 " --> pdb=" O VAL P 541 " (cutoff:3.500A) removed outlier: 5.886A pdb=" N ILE P 543 " --> pdb=" O LYS Q 568 " (cutoff:3.500A) removed outlier: 4.880A pdb=" N LYS Q 568 " --> pdb=" O ILE P 543 " (cutoff:3.500A) Processing sheet with id= 84, first strand: chain 'P' and resid 567 through 572 removed outlier: 3.912A pdb=" N THR P 567 " --> pdb=" O ASP R 545 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N GLU P 571 " --> pdb=" O VAL R 541 " (cutoff:3.500A) removed outlier: 5.672A pdb=" N VAL R 541 " --> pdb=" O GLU P 571 " (cutoff:3.500A) Processing sheet with id= 85, first strand: chain 'Q' and resid 420 through 421 Processing sheet with id= 86, first strand: chain 'Q' and resid 478 through 479 Processing sheet with id= 87, first strand: chain 'Q' and resid 519 through 520 Processing sheet with id= 88, first strand: chain 'Q' and resid 541 through 542 Processing sheet with id= 89, first strand: chain 'R' and resid 419 through 420 removed outlier: 4.504A pdb=" N ASP R 419 " --> pdb=" O VAL R 436 " (cutoff:3.500A) Processing sheet with id= 90, first strand: chain 'R' and resid 478 through 480 Processing sheet with id= 91, first strand: chain 'S' and resid 12 through 14 removed outlier: 3.620A pdb=" N GLN S 22 " --> pdb=" O SER S 14 " (cutoff:3.500A) Processing sheet with id= 92, first strand: chain 'S' and resid 57 through 62 removed outlier: 5.485A pdb=" N ASN S 58 " --> pdb=" O ILE S 38 " (cutoff:3.500A) removed outlier: 6.629A pdb=" N ILE S 38 " --> pdb=" O ASN S 58 " (cutoff:3.500A) removed outlier: 4.661A pdb=" N GLY S 60 " --> pdb=" O VAL S 36 " (cutoff:3.500A) Processing sheet with id= 93, first strand: chain 'S' and resid 117 through 118 Processing sheet with id= 94, first strand: chain 'S' and resid 174 through 175 Processing sheet with id= 95, first strand: chain 'S' and resid 191 through 193 removed outlier: 3.718A pdb=" N LYS S 210 " --> pdb=" O LEU S 201 " (cutoff:3.500A) Processing sheet with id= 96, first strand: chain 'S' and resid 247 through 248 Processing sheet with id= 97, first strand: chain 'S' and resid 309 through 312 removed outlier: 4.885A pdb=" N ALA S 310 " --> pdb=" O VAL S 321 " (cutoff:3.500A) removed outlier: 5.191A pdb=" N VAL S 321 " --> pdb=" O ALA S 310 " (cutoff:3.500A) Processing sheet with id= 98, first strand: chain 'S' and resid 455 through 456 removed outlier: 3.575A pdb=" N VAL S 456 " --> pdb=" O LYS S 472 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N LYS S 472 " --> pdb=" O VAL S 456 " (cutoff:3.500A) No H-bonds generated for sheet with id= 98 Processing sheet with id= 99, first strand: chain 'S' and resid 558 through 560 removed outlier: 3.798A pdb=" N HIS S 558 " --> pdb=" O VAL S 569 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N THR S 567 " --> pdb=" O TYR S 560 " (cutoff:3.500A) Processing sheet with id=100, first strand: chain 'S' and resid 574 through 575 removed outlier: 3.656A pdb=" N PHE S 575 " --> pdb=" O VAL S 608 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N VAL S 608 " --> pdb=" O PHE S 575 " (cutoff:3.500A) No H-bonds generated for sheet with id=100 Processing sheet with id=101, first strand: chain 'S' and resid 827 through 828 removed outlier: 7.131A pdb=" N CYS S 793 " --> pdb=" O LEU S 816 " (cutoff:3.500A) removed outlier: 7.296A pdb=" N LEU S 816 " --> pdb=" O CYS S 793 " (cutoff:3.500A) removed outlier: 5.584A pdb=" N VAL S 795 " --> pdb=" O HIS S 814 " (cutoff:3.500A) removed outlier: 6.734A pdb=" N HIS S 814 " --> pdb=" O VAL S 795 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N ILE S 771 " --> pdb=" O ILE S 839 " (cutoff:3.500A) Processing sheet with id=102, first strand: chain 'S' and resid 912 through 915 removed outlier: 3.555A pdb=" N GLU T 327 " --> pdb=" O ASN S 914 " (cutoff:3.500A) Processing sheet with id=103, first strand: chain 'S' and resid 1027 through 1028 Processing sheet with id=104, first strand: chain 'T' and resid 9 through 10 removed outlier: 5.465A pdb=" N MET U 309 " --> pdb=" O THR U 276 " (cutoff:3.500A) removed outlier: 6.570A pdb=" N THR U 276 " --> pdb=" O MET U 309 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N TYR U 311 " --> pdb=" O ILE U 274 " (cutoff:3.500A) Processing sheet with id=105, first strand: chain 'T' and resid 80 through 81 removed outlier: 3.545A pdb=" N VAL T 81 " --> pdb=" O ILE T 37 " (cutoff:3.500A) removed outlier: 4.591A pdb=" N ILE T 37 " --> pdb=" O VAL T 81 " (cutoff:3.500A) Processing sheet with id=106, first strand: chain 'T' and resid 93 through 94 removed outlier: 6.879A pdb=" N ARG T 93 " --> pdb=" O VAL T 113 " (cutoff:3.500A) No H-bonds generated for sheet with id=106 Processing sheet with id=107, first strand: chain 'T' and resid 133 through 136 removed outlier: 6.561A pdb=" N VAL T 187 " --> pdb=" O ASP T 135 " (cutoff:3.500A) Processing sheet with id=108, first strand: chain 'U' and resid 207 through 209 removed outlier: 4.062A pdb=" N THR U 246 " --> pdb=" O VAL U 89 " (cutoff:3.500A) Processing sheet with id=109, first strand: chain 'U' and resid 112 through 113 Processing sheet with id=110, first strand: chain 'V' and resid 108 through 110 removed outlier: 3.531A pdb=" N THR V 108 " --> pdb=" O LEU V 167 " (cutoff:3.500A) Processing sheet with id=111, first strand: chain 'V' and resid 132 through 133 removed outlier: 4.004A pdb=" N LEU V 132 " --> pdb=" O SER V 287 " (cutoff:3.500A) Processing sheet with id=112, first strand: chain 'V' and resid 173 through 178 removed outlier: 3.562A pdb=" N ILE V 270 " --> pdb=" O THR V 175 " (cutoff:3.500A) Processing sheet with id=113, first strand: chain 'V' and resid 225 through 226 Processing sheet with id=114, first strand: chain 'V' and resid 362 through 364 removed outlier: 6.229A pdb=" N ALA V 372 " --> pdb=" O SER V 407 " (cutoff:3.500A) Processing sheet with id=115, first strand: chain 'V' and resid 415 through 417 Processing sheet with id=116, first strand: chain 'V' and resid 479 through 480 removed outlier: 6.944A pdb=" N LEU V 420 " --> pdb=" O ASP V 654 " (cutoff:3.500A) Processing sheet with id=117, first strand: chain 'W' and resid 107 through 109 removed outlier: 3.612A pdb=" N THR W 108 " --> pdb=" O LEU W 167 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N LEU W 167 " --> pdb=" O THR W 108 " (cutoff:3.500A) removed outlier: 4.554A pdb=" N LYS W 166 " --> pdb=" O ARG W 148 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ARG W 148 " --> pdb=" O LYS W 166 " (cutoff:3.500A) Processing sheet with id=118, first strand: chain 'W' and resid 111 through 115 removed outlier: 7.661A pdb=" N MET W 111 " --> pdb=" O ILE W 300 " (cutoff:3.500A) removed outlier: 5.505A pdb=" N ILE W 300 " --> pdb=" O MET W 111 " (cutoff:3.500A) removed outlier: 7.200A pdb=" N THR W 113 " --> pdb=" O ILE W 298 " (cutoff:3.500A) Processing sheet with id=119, first strand: chain 'W' and resid 171 through 173 removed outlier: 3.809A pdb=" N VAL W 173 " --> pdb=" O TYR W 272 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N TYR W 272 " --> pdb=" O VAL W 173 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N ILE W 273 " --> pdb=" O GLN W 196 " (cutoff:3.500A) removed outlier: 6.945A pdb=" N GLN W 196 " --> pdb=" O ILE W 273 " (cutoff:3.500A) Processing sheet with id=120, first strand: chain 'W' and resid 227 through 228 Processing sheet with id=121, first strand: chain 'W' and resid 357 through 362 removed outlier: 4.268A pdb=" N VAL W 360 " --> pdb=" O ALA W 375 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N ALA W 375 " --> pdb=" O VAL W 360 " (cutoff:3.500A) Processing sheet with id=122, first strand: chain 'W' and resid 415 through 420 removed outlier: 3.856A pdb=" N ASN W 419 " --> pdb=" O THR W 481 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N THR W 481 " --> pdb=" O ASN W 419 " (cutoff:3.500A) Processing sheet with id=123, first strand: chain 'W' and resid 541 through 542 Processing sheet with id=124, first strand: chain 'X' and resid 123 through 124 Processing sheet with id=125, first strand: chain 'Y' and resid 460 through 462 removed outlier: 3.881A pdb=" N ILE Y 599 " --> pdb=" O LYS Y 479 " (cutoff:3.500A) removed outlier: 7.296A pdb=" N SER Y 477 " --> pdb=" O ILE Y 601 " (cutoff:3.500A) Processing sheet with id=126, first strand: chain 'Y' and resid 460 through 462 removed outlier: 5.590A pdb=" N ILE Y 593 " --> pdb=" O VAL 0 488 " (cutoff:3.500A) Processing sheet with id=127, first strand: chain 'Y' and resid 486 through 489 removed outlier: 4.232A pdb=" N VAL Z 595 " --> pdb=" O VAL Y 488 " (cutoff:3.500A) Processing sheet with id=128, first strand: chain 'Y' and resid 535 through 544 removed outlier: 4.010A pdb=" N ALA Z 574 " --> pdb=" O THR Y 537 " (cutoff:3.500A) removed outlier: 6.252A pdb=" N GLU Y 539 " --> pdb=" O ALA Z 572 " (cutoff:3.500A) removed outlier: 6.023A pdb=" N ALA Z 572 " --> pdb=" O GLU Y 539 " (cutoff:3.500A) removed outlier: 5.798A pdb=" N VAL Y 541 " --> pdb=" O ARG Z 570 " (cutoff:3.500A) removed outlier: 6.010A pdb=" N ARG Z 570 " --> pdb=" O VAL Y 541 " (cutoff:3.500A) removed outlier: 5.886A pdb=" N ILE Y 543 " --> pdb=" O LYS Z 568 " (cutoff:3.500A) removed outlier: 4.881A pdb=" N LYS Z 568 " --> pdb=" O ILE Y 543 " (cutoff:3.500A) Processing sheet with id=129, first strand: chain 'Y' and resid 567 through 572 removed outlier: 3.911A pdb=" N THR Y 567 " --> pdb=" O ASP 0 545 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N GLU Y 571 " --> pdb=" O VAL 0 541 " (cutoff:3.500A) removed outlier: 5.671A pdb=" N VAL 0 541 " --> pdb=" O GLU Y 571 " (cutoff:3.500A) Processing sheet with id=130, first strand: chain 'Z' and resid 420 through 421 Processing sheet with id=131, first strand: chain 'Z' and resid 478 through 479 Processing sheet with id=132, first strand: chain 'Z' and resid 519 through 520 Processing sheet with id=133, first strand: chain 'Z' and resid 541 through 542 Processing sheet with id=134, first strand: chain '0' and resid 419 through 420 removed outlier: 4.503A pdb=" N ASP 0 419 " --> pdb=" O VAL 0 436 " (cutoff:3.500A) Processing sheet with id=135, first strand: chain '0' and resid 478 through 480 Processing sheet with id=136, first strand: chain '1' and resid 12 through 14 removed outlier: 3.620A pdb=" N GLN 1 22 " --> pdb=" O SER 1 14 " (cutoff:3.500A) Processing sheet with id=137, first strand: chain '1' and resid 57 through 62 removed outlier: 5.484A pdb=" N ASN 1 58 " --> pdb=" O ILE 1 38 " (cutoff:3.500A) removed outlier: 6.629A pdb=" N ILE 1 38 " --> pdb=" O ASN 1 58 " (cutoff:3.500A) removed outlier: 4.661A pdb=" N GLY 1 60 " --> pdb=" O VAL 1 36 " (cutoff:3.500A) Processing sheet with id=138, first strand: chain '1' and resid 117 through 118 Processing sheet with id=139, first strand: chain '1' and resid 174 through 175 Processing sheet with id=140, first strand: chain '1' and resid 191 through 193 removed outlier: 3.718A pdb=" N LYS 1 210 " --> pdb=" O LEU 1 201 " (cutoff:3.500A) Processing sheet with id=141, first strand: chain '1' and resid 247 through 248 Processing sheet with id=142, first strand: chain '1' and resid 309 through 312 removed outlier: 4.885A pdb=" N ALA 1 310 " --> pdb=" O VAL 1 321 " (cutoff:3.500A) removed outlier: 5.191A pdb=" N VAL 1 321 " --> pdb=" O ALA 1 310 " (cutoff:3.500A) Processing sheet with id=143, first strand: chain '1' and resid 455 through 456 removed outlier: 3.575A pdb=" N VAL 1 456 " --> pdb=" O LYS 1 472 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N LYS 1 472 " --> pdb=" O VAL 1 456 " (cutoff:3.500A) No H-bonds generated for sheet with id=143 Processing sheet with id=144, first strand: chain '1' and resid 558 through 560 removed outlier: 3.799A pdb=" N HIS 1 558 " --> pdb=" O VAL 1 569 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N THR 1 567 " --> pdb=" O TYR 1 560 " (cutoff:3.500A) Processing sheet with id=145, first strand: chain '1' and resid 574 through 575 removed outlier: 3.657A pdb=" N PHE 1 575 " --> pdb=" O VAL 1 608 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N VAL 1 608 " --> pdb=" O PHE 1 575 " (cutoff:3.500A) No H-bonds generated for sheet with id=145 Processing sheet with id=146, first strand: chain '1' and resid 827 through 828 removed outlier: 7.131A pdb=" N CYS 1 793 " --> pdb=" O LEU 1 816 " (cutoff:3.500A) removed outlier: 7.296A pdb=" N LEU 1 816 " --> pdb=" O CYS 1 793 " (cutoff:3.500A) removed outlier: 5.584A pdb=" N VAL 1 795 " --> pdb=" O HIS 1 814 " (cutoff:3.500A) removed outlier: 6.734A pdb=" N HIS 1 814 " --> pdb=" O VAL 1 795 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N ILE 1 771 " --> pdb=" O ILE 1 839 " (cutoff:3.500A) Processing sheet with id=147, first strand: chain '1' and resid 912 through 915 removed outlier: 3.555A pdb=" N GLU 2 327 " --> pdb=" O ASN 1 914 " (cutoff:3.500A) Processing sheet with id=148, first strand: chain '1' and resid 1027 through 1028 Processing sheet with id=149, first strand: chain '2' and resid 9 through 10 removed outlier: 5.465A pdb=" N MET 3 309 " --> pdb=" O THR 3 276 " (cutoff:3.500A) removed outlier: 6.570A pdb=" N THR 3 276 " --> pdb=" O MET 3 309 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N TYR 3 311 " --> pdb=" O ILE 3 274 " (cutoff:3.500A) Processing sheet with id=150, first strand: chain '2' and resid 80 through 81 removed outlier: 3.545A pdb=" N VAL 2 81 " --> pdb=" O ILE 2 37 " (cutoff:3.500A) removed outlier: 4.591A pdb=" N ILE 2 37 " --> pdb=" O VAL 2 81 " (cutoff:3.500A) Processing sheet with id=151, first strand: chain '2' and resid 93 through 94 removed outlier: 6.878A pdb=" N ARG 2 93 " --> pdb=" O VAL 2 113 " (cutoff:3.500A) No H-bonds generated for sheet with id=151 Processing sheet with id=152, first strand: chain '2' and resid 133 through 136 removed outlier: 6.561A pdb=" N VAL 2 187 " --> pdb=" O ASP 2 135 " (cutoff:3.500A) Processing sheet with id=153, first strand: chain '3' and resid 207 through 209 removed outlier: 4.062A pdb=" N THR 3 246 " --> pdb=" O VAL 3 89 " (cutoff:3.500A) Processing sheet with id=154, first strand: chain '3' and resid 112 through 113 Processing sheet with id=155, first strand: chain '4' and resid 108 through 110 removed outlier: 3.531A pdb=" N THR 4 108 " --> pdb=" O LEU 4 167 " (cutoff:3.500A) Processing sheet with id=156, first strand: chain '4' and resid 132 through 133 removed outlier: 4.004A pdb=" N LEU 4 132 " --> pdb=" O SER 4 287 " (cutoff:3.500A) Processing sheet with id=157, first strand: chain '4' and resid 173 through 178 removed outlier: 3.562A pdb=" N ILE 4 270 " --> pdb=" O THR 4 175 " (cutoff:3.500A) Processing sheet with id=158, first strand: chain '4' and resid 225 through 226 Processing sheet with id=159, first strand: chain '4' and resid 362 through 364 removed outlier: 6.229A pdb=" N ALA 4 372 " --> pdb=" O SER 4 407 " (cutoff:3.500A) Processing sheet with id=160, first strand: chain '4' and resid 415 through 417 Processing sheet with id=161, first strand: chain '4' and resid 479 through 480 removed outlier: 6.945A pdb=" N LEU 4 420 " --> pdb=" O ASP 4 654 " (cutoff:3.500A) Processing sheet with id=162, first strand: chain '5' and resid 107 through 109 removed outlier: 3.612A pdb=" N THR 5 108 " --> pdb=" O LEU 5 167 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N LEU 5 167 " --> pdb=" O THR 5 108 " (cutoff:3.500A) removed outlier: 4.555A pdb=" N LYS 5 166 " --> pdb=" O ARG 5 148 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ARG 5 148 " --> pdb=" O LYS 5 166 " (cutoff:3.500A) Processing sheet with id=163, first strand: chain '5' and resid 111 through 115 removed outlier: 7.662A pdb=" N MET 5 111 " --> pdb=" O ILE 5 300 " (cutoff:3.500A) removed outlier: 5.505A pdb=" N ILE 5 300 " --> pdb=" O MET 5 111 " (cutoff:3.500A) removed outlier: 7.200A pdb=" N THR 5 113 " --> pdb=" O ILE 5 298 " (cutoff:3.500A) Processing sheet with id=164, first strand: chain '5' and resid 171 through 173 removed outlier: 3.809A pdb=" N VAL 5 173 " --> pdb=" O TYR 5 272 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N TYR 5 272 " --> pdb=" O VAL 5 173 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N ILE 5 273 " --> pdb=" O GLN 5 196 " (cutoff:3.500A) removed outlier: 6.945A pdb=" N GLN 5 196 " --> pdb=" O ILE 5 273 " (cutoff:3.500A) Processing sheet with id=165, first strand: chain '5' and resid 227 through 228 Processing sheet with id=166, first strand: chain '5' and resid 357 through 362 removed outlier: 4.268A pdb=" N VAL 5 360 " --> pdb=" O ALA 5 375 " (cutoff:3.500A) removed outlier: 6.793A pdb=" N ALA 5 375 " --> pdb=" O VAL 5 360 " (cutoff:3.500A) Processing sheet with id=167, first strand: chain '5' and resid 415 through 420 removed outlier: 3.856A pdb=" N ASN 5 419 " --> pdb=" O THR 5 481 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N THR 5 481 " --> pdb=" O ASN 5 419 " (cutoff:3.500A) Processing sheet with id=168, first strand: chain '5' and resid 541 through 542 Processing sheet with id=169, first strand: chain '6' and resid 123 through 124 Processing sheet with id=170, first strand: chain '7' and resid 460 through 462 removed outlier: 3.880A pdb=" N ILE 7 599 " --> pdb=" O LYS 7 479 " (cutoff:3.500A) removed outlier: 7.295A pdb=" N SER 7 477 " --> pdb=" O ILE 7 601 " (cutoff:3.500A) Processing sheet with id=171, first strand: chain '7' and resid 460 through 462 removed outlier: 5.590A pdb=" N ILE 7 593 " --> pdb=" O VAL 9 488 " (cutoff:3.500A) Processing sheet with id=172, first strand: chain '7' and resid 486 through 489 removed outlier: 4.232A pdb=" N VAL 8 595 " --> pdb=" O VAL 7 488 " (cutoff:3.500A) Processing sheet with id=173, first strand: chain '7' and resid 535 through 544 removed outlier: 4.010A pdb=" N ALA 8 574 " --> pdb=" O THR 7 537 " (cutoff:3.500A) removed outlier: 6.252A pdb=" N GLU 7 539 " --> pdb=" O ALA 8 572 " (cutoff:3.500A) removed outlier: 6.023A pdb=" N ALA 8 572 " --> pdb=" O GLU 7 539 " (cutoff:3.500A) removed outlier: 5.798A pdb=" N VAL 7 541 " --> pdb=" O ARG 8 570 " (cutoff:3.500A) removed outlier: 6.011A pdb=" N ARG 8 570 " --> pdb=" O VAL 7 541 " (cutoff:3.500A) removed outlier: 5.886A pdb=" N ILE 7 543 " --> pdb=" O LYS 8 568 " (cutoff:3.500A) removed outlier: 4.880A pdb=" N LYS 8 568 " --> pdb=" O ILE 7 543 " (cutoff:3.500A) Processing sheet with id=174, first strand: chain '7' and resid 567 through 572 removed outlier: 3.912A pdb=" N THR 7 567 " --> pdb=" O ASP 9 545 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N GLU 7 571 " --> pdb=" O VAL 9 541 " (cutoff:3.500A) removed outlier: 5.671A pdb=" N VAL 9 541 " --> pdb=" O GLU 7 571 " (cutoff:3.500A) Processing sheet with id=175, first strand: chain '8' and resid 420 through 421 Processing sheet with id=176, first strand: chain '8' and resid 478 through 479 Processing sheet with id=177, first strand: chain '8' and resid 519 through 520 Processing sheet with id=178, first strand: chain '8' and resid 541 through 542 Processing sheet with id=179, first strand: chain '9' and resid 419 through 420 removed outlier: 4.503A pdb=" N ASP 9 419 " --> pdb=" O VAL 9 436 " (cutoff:3.500A) Processing sheet with id=180, first strand: chain '9' and resid 478 through 480 Processing sheet with id=181, first strand: chain 'a' and resid 12 through 14 removed outlier: 3.620A pdb=" N GLN a 22 " --> pdb=" O SER a 14 " (cutoff:3.500A) Processing sheet with id=182, first strand: chain 'a' and resid 57 through 62 removed outlier: 5.484A pdb=" N ASN a 58 " --> pdb=" O ILE a 38 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N ILE a 38 " --> pdb=" O ASN a 58 " (cutoff:3.500A) removed outlier: 4.660A pdb=" N GLY a 60 " --> pdb=" O VAL a 36 " (cutoff:3.500A) Processing sheet with id=183, first strand: chain 'a' and resid 117 through 118 Processing sheet with id=184, first strand: chain 'a' and resid 174 through 175 Processing sheet with id=185, first strand: chain 'a' and resid 191 through 193 removed outlier: 3.718A pdb=" N LYS a 210 " --> pdb=" O LEU a 201 " (cutoff:3.500A) Processing sheet with id=186, first strand: chain 'a' and resid 247 through 248 Processing sheet with id=187, first strand: chain 'a' and resid 309 through 312 removed outlier: 4.885A pdb=" N ALA a 310 " --> pdb=" O VAL a 321 " (cutoff:3.500A) removed outlier: 5.191A pdb=" N VAL a 321 " --> pdb=" O ALA a 310 " (cutoff:3.500A) Processing sheet with id=188, first strand: chain 'a' and resid 455 through 456 removed outlier: 3.575A pdb=" N VAL a 456 " --> pdb=" O LYS a 472 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N LYS a 472 " --> pdb=" O VAL a 456 " (cutoff:3.500A) No H-bonds generated for sheet with id=188 Processing sheet with id=189, first strand: chain 'a' and resid 558 through 560 removed outlier: 3.798A pdb=" N HIS a 558 " --> pdb=" O VAL a 569 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N THR a 567 " --> pdb=" O TYR a 560 " (cutoff:3.500A) Processing sheet with id=190, first strand: chain 'a' and resid 574 through 575 removed outlier: 3.656A pdb=" N PHE a 575 " --> pdb=" O VAL a 608 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N VAL a 608 " --> pdb=" O PHE a 575 " (cutoff:3.500A) No H-bonds generated for sheet with id=190 Processing sheet with id=191, first strand: chain 'a' and resid 827 through 828 removed outlier: 7.131A pdb=" N CYS a 793 " --> pdb=" O LEU a 816 " (cutoff:3.500A) removed outlier: 7.296A pdb=" N LEU a 816 " --> pdb=" O CYS a 793 " (cutoff:3.500A) removed outlier: 5.584A pdb=" N VAL a 795 " --> pdb=" O HIS a 814 " (cutoff:3.500A) removed outlier: 6.734A pdb=" N HIS a 814 " --> pdb=" O VAL a 795 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N ILE a 771 " --> pdb=" O ILE a 839 " (cutoff:3.500A) Processing sheet with id=192, first strand: chain 'a' and resid 912 through 915 removed outlier: 3.555A pdb=" N GLU b 327 " --> pdb=" O ASN a 914 " (cutoff:3.500A) Processing sheet with id=193, first strand: chain 'a' and resid 1027 through 1028 Processing sheet with id=194, first strand: chain 'b' and resid 9 through 10 removed outlier: 5.465A pdb=" N MET c 309 " --> pdb=" O THR c 276 " (cutoff:3.500A) removed outlier: 6.570A pdb=" N THR c 276 " --> pdb=" O MET c 309 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N TYR c 311 " --> pdb=" O ILE c 274 " (cutoff:3.500A) Processing sheet with id=195, first strand: chain 'b' and resid 80 through 81 removed outlier: 3.545A pdb=" N VAL b 81 " --> pdb=" O ILE b 37 " (cutoff:3.500A) removed outlier: 4.591A pdb=" N ILE b 37 " --> pdb=" O VAL b 81 " (cutoff:3.500A) Processing sheet with id=196, first strand: chain 'b' and resid 93 through 94 removed outlier: 6.878A pdb=" N ARG b 93 " --> pdb=" O VAL b 113 " (cutoff:3.500A) No H-bonds generated for sheet with id=196 Processing sheet with id=197, first strand: chain 'b' and resid 133 through 136 removed outlier: 6.561A pdb=" N VAL b 187 " --> pdb=" O ASP b 135 " (cutoff:3.500A) Processing sheet with id=198, first strand: chain 'c' and resid 207 through 209 removed outlier: 4.063A pdb=" N THR c 246 " --> pdb=" O VAL c 89 " (cutoff:3.500A) Processing sheet with id=199, first strand: chain 'c' and resid 112 through 113 Processing sheet with id=200, first strand: chain 'd' and resid 108 through 110 removed outlier: 3.531A pdb=" N THR d 108 " --> pdb=" O LEU d 167 " (cutoff:3.500A) Processing sheet with id=201, first strand: chain 'd' and resid 132 through 133 removed outlier: 4.004A pdb=" N LEU d 132 " --> pdb=" O SER d 287 " (cutoff:3.500A) Processing sheet with id=202, first strand: chain 'd' and resid 173 through 178 removed outlier: 3.562A pdb=" N ILE d 270 " --> pdb=" O THR d 175 " (cutoff:3.500A) Processing sheet with id=203, first strand: chain 'd' and resid 225 through 226 Processing sheet with id=204, first strand: chain 'd' and resid 362 through 364 removed outlier: 6.229A pdb=" N ALA d 372 " --> pdb=" O SER d 407 " (cutoff:3.500A) Processing sheet with id=205, first strand: chain 'd' and resid 415 through 417 Processing sheet with id=206, first strand: chain 'd' and resid 479 through 480 removed outlier: 6.944A pdb=" N LEU d 420 " --> pdb=" O ASP d 654 " (cutoff:3.500A) Processing sheet with id=207, first strand: chain 'e' and resid 107 through 109 removed outlier: 3.612A pdb=" N THR e 108 " --> pdb=" O LEU e 167 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N LEU e 167 " --> pdb=" O THR e 108 " (cutoff:3.500A) removed outlier: 4.554A pdb=" N LYS e 166 " --> pdb=" O ARG e 148 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ARG e 148 " --> pdb=" O LYS e 166 " (cutoff:3.500A) Processing sheet with id=208, first strand: chain 'e' and resid 111 through 115 removed outlier: 7.661A pdb=" N MET e 111 " --> pdb=" O ILE e 300 " (cutoff:3.500A) removed outlier: 5.505A pdb=" N ILE e 300 " --> pdb=" O MET e 111 " (cutoff:3.500A) removed outlier: 7.200A pdb=" N THR e 113 " --> pdb=" O ILE e 298 " (cutoff:3.500A) Processing sheet with id=209, first strand: chain 'e' and resid 171 through 173 removed outlier: 3.809A pdb=" N VAL e 173 " --> pdb=" O TYR e 272 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N TYR e 272 " --> pdb=" O VAL e 173 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N ILE e 273 " --> pdb=" O GLN e 196 " (cutoff:3.500A) removed outlier: 6.945A pdb=" N GLN e 196 " --> pdb=" O ILE e 273 " (cutoff:3.500A) Processing sheet with id=210, first strand: chain 'e' and resid 227 through 228 Processing sheet with id=211, first strand: chain 'e' and resid 357 through 362 removed outlier: 4.267A pdb=" N VAL e 360 " --> pdb=" O ALA e 375 " (cutoff:3.500A) removed outlier: 6.793A pdb=" N ALA e 375 " --> pdb=" O VAL e 360 " (cutoff:3.500A) Processing sheet with id=212, first strand: chain 'e' and resid 415 through 420 removed outlier: 3.856A pdb=" N ASN e 419 " --> pdb=" O THR e 481 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N THR e 481 " --> pdb=" O ASN e 419 " (cutoff:3.500A) Processing sheet with id=213, first strand: chain 'e' and resid 541 through 542 Processing sheet with id=214, first strand: chain 'f' and resid 123 through 124 Processing sheet with id=215, first strand: chain 'g' and resid 460 through 462 removed outlier: 3.880A pdb=" N ILE g 599 " --> pdb=" O LYS g 479 " (cutoff:3.500A) removed outlier: 7.296A pdb=" N SER g 477 " --> pdb=" O ILE g 601 " (cutoff:3.500A) Processing sheet with id=216, first strand: chain 'g' and resid 460 through 462 removed outlier: 5.591A pdb=" N ILE g 593 " --> pdb=" O VAL i 488 " (cutoff:3.500A) Processing sheet with id=217, first strand: chain 'g' and resid 486 through 489 removed outlier: 4.232A pdb=" N VAL h 595 " --> pdb=" O VAL g 488 " (cutoff:3.500A) Processing sheet with id=218, first strand: chain 'g' and resid 535 through 544 removed outlier: 4.010A pdb=" N ALA h 574 " --> pdb=" O THR g 537 " (cutoff:3.500A) removed outlier: 6.252A pdb=" N GLU g 539 " --> pdb=" O ALA h 572 " (cutoff:3.500A) removed outlier: 6.023A pdb=" N ALA h 572 " --> pdb=" O GLU g 539 " (cutoff:3.500A) removed outlier: 5.797A pdb=" N VAL g 541 " --> pdb=" O ARG h 570 " (cutoff:3.500A) removed outlier: 6.010A pdb=" N ARG h 570 " --> pdb=" O VAL g 541 " (cutoff:3.500A) removed outlier: 5.886A pdb=" N ILE g 543 " --> pdb=" O LYS h 568 " (cutoff:3.500A) removed outlier: 4.880A pdb=" N LYS h 568 " --> pdb=" O ILE g 543 " (cutoff:3.500A) Processing sheet with id=219, first strand: chain 'g' and resid 567 through 572 removed outlier: 3.912A pdb=" N THR g 567 " --> pdb=" O ASP i 545 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N GLU g 571 " --> pdb=" O VAL i 541 " (cutoff:3.500A) removed outlier: 5.672A pdb=" N VAL i 541 " --> pdb=" O GLU g 571 " (cutoff:3.500A) Processing sheet with id=220, first strand: chain 'h' and resid 420 through 421 Processing sheet with id=221, first strand: chain 'h' and resid 478 through 479 Processing sheet with id=222, first strand: chain 'h' and resid 519 through 520 Processing sheet with id=223, first strand: chain 'h' and resid 541 through 542 Processing sheet with id=224, first strand: chain 'i' and resid 419 through 420 removed outlier: 4.504A pdb=" N ASP i 419 " --> pdb=" O VAL i 436 " (cutoff:3.500A) Processing sheet with id=225, first strand: chain 'i' and resid 478 through 480 Processing sheet with id=226, first strand: chain 'j' and resid 12 through 14 removed outlier: 3.620A pdb=" N GLN j 22 " --> pdb=" O SER j 14 " (cutoff:3.500A) Processing sheet with id=227, first strand: chain 'j' and resid 57 through 62 removed outlier: 5.485A pdb=" N ASN j 58 " --> pdb=" O ILE j 38 " (cutoff:3.500A) removed outlier: 6.629A pdb=" N ILE j 38 " --> pdb=" O ASN j 58 " (cutoff:3.500A) removed outlier: 4.661A pdb=" N GLY j 60 " --> pdb=" O VAL j 36 " (cutoff:3.500A) Processing sheet with id=228, first strand: chain 'j' and resid 117 through 118 Processing sheet with id=229, first strand: chain 'j' and resid 174 through 175 Processing sheet with id=230, first strand: chain 'j' and resid 191 through 193 removed outlier: 3.718A pdb=" N LYS j 210 " --> pdb=" O LEU j 201 " (cutoff:3.500A) Processing sheet with id=231, first strand: chain 'j' and resid 247 through 248 Processing sheet with id=232, first strand: chain 'j' and resid 309 through 312 removed outlier: 4.885A pdb=" N ALA j 310 " --> pdb=" O VAL j 321 " (cutoff:3.500A) removed outlier: 5.191A pdb=" N VAL j 321 " --> pdb=" O ALA j 310 " (cutoff:3.500A) Processing sheet with id=233, first strand: chain 'j' and resid 455 through 456 removed outlier: 3.575A pdb=" N VAL j 456 " --> pdb=" O LYS j 472 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N LYS j 472 " --> pdb=" O VAL j 456 " (cutoff:3.500A) No H-bonds generated for sheet with id=233 Processing sheet with id=234, first strand: chain 'j' and resid 558 through 560 removed outlier: 3.798A pdb=" N HIS j 558 " --> pdb=" O VAL j 569 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N THR j 567 " --> pdb=" O TYR j 560 " (cutoff:3.500A) Processing sheet with id=235, first strand: chain 'j' and resid 574 through 575 removed outlier: 3.656A pdb=" N PHE j 575 " --> pdb=" O VAL j 608 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N VAL j 608 " --> pdb=" O PHE j 575 " (cutoff:3.500A) No H-bonds generated for sheet with id=235 Processing sheet with id=236, first strand: chain 'j' and resid 827 through 828 removed outlier: 7.131A pdb=" N CYS j 793 " --> pdb=" O LEU j 816 " (cutoff:3.500A) removed outlier: 7.296A pdb=" N LEU j 816 " --> pdb=" O CYS j 793 " (cutoff:3.500A) removed outlier: 5.584A pdb=" N VAL j 795 " --> pdb=" O HIS j 814 " (cutoff:3.500A) removed outlier: 6.734A pdb=" N HIS j 814 " --> pdb=" O VAL j 795 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N ILE j 771 " --> pdb=" O ILE j 839 " (cutoff:3.500A) Processing sheet with id=237, first strand: chain 'j' and resid 912 through 915 removed outlier: 3.555A pdb=" N GLU k 327 " --> pdb=" O ASN j 914 " (cutoff:3.500A) Processing sheet with id=238, first strand: chain 'j' and resid 1027 through 1028 Processing sheet with id=239, first strand: chain 'k' and resid 9 through 10 removed outlier: 5.465A pdb=" N MET l 309 " --> pdb=" O THR l 276 " (cutoff:3.500A) removed outlier: 6.570A pdb=" N THR l 276 " --> pdb=" O MET l 309 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N TYR l 311 " --> pdb=" O ILE l 274 " (cutoff:3.500A) Processing sheet with id=240, first strand: chain 'k' and resid 80 through 81 removed outlier: 3.545A pdb=" N VAL k 81 " --> pdb=" O ILE k 37 " (cutoff:3.500A) removed outlier: 4.591A pdb=" N ILE k 37 " --> pdb=" O VAL k 81 " (cutoff:3.500A) Processing sheet with id=241, first strand: chain 'k' and resid 93 through 94 removed outlier: 6.879A pdb=" N ARG k 93 " --> pdb=" O VAL k 113 " (cutoff:3.500A) No H-bonds generated for sheet with id=241 Processing sheet with id=242, first strand: chain 'k' and resid 133 through 136 removed outlier: 6.561A pdb=" N VAL k 187 " --> pdb=" O ASP k 135 " (cutoff:3.500A) Processing sheet with id=243, first strand: chain 'l' and resid 207 through 209 removed outlier: 4.062A pdb=" N THR l 246 " --> pdb=" O VAL l 89 " (cutoff:3.500A) Processing sheet with id=244, first strand: chain 'l' and resid 112 through 113 Processing sheet with id=245, first strand: chain 'm' and resid 108 through 110 removed outlier: 3.531A pdb=" N THR m 108 " --> pdb=" O LEU m 167 " (cutoff:3.500A) Processing sheet with id=246, first strand: chain 'm' and resid 132 through 133 removed outlier: 4.004A pdb=" N LEU m 132 " --> pdb=" O SER m 287 " (cutoff:3.500A) Processing sheet with id=247, first strand: chain 'm' and resid 173 through 178 removed outlier: 3.562A pdb=" N ILE m 270 " --> pdb=" O THR m 175 " (cutoff:3.500A) Processing sheet with id=248, first strand: chain 'm' and resid 225 through 226 Processing sheet with id=249, first strand: chain 'm' and resid 362 through 364 removed outlier: 6.229A pdb=" N ALA m 372 " --> pdb=" O SER m 407 " (cutoff:3.500A) Processing sheet with id=250, first strand: chain 'm' and resid 415 through 417 Processing sheet with id=251, first strand: chain 'm' and resid 479 through 480 removed outlier: 6.944A pdb=" N LEU m 420 " --> pdb=" O ASP m 654 " (cutoff:3.500A) Processing sheet with id=252, first strand: chain 'n' and resid 107 through 109 removed outlier: 3.612A pdb=" N THR n 108 " --> pdb=" O LEU n 167 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N LEU n 167 " --> pdb=" O THR n 108 " (cutoff:3.500A) removed outlier: 4.554A pdb=" N LYS n 166 " --> pdb=" O ARG n 148 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ARG n 148 " --> pdb=" O LYS n 166 " (cutoff:3.500A) Processing sheet with id=253, first strand: chain 'n' and resid 111 through 115 removed outlier: 7.661A pdb=" N MET n 111 " --> pdb=" O ILE n 300 " (cutoff:3.500A) removed outlier: 5.505A pdb=" N ILE n 300 " --> pdb=" O MET n 111 " (cutoff:3.500A) removed outlier: 7.200A pdb=" N THR n 113 " --> pdb=" O ILE n 298 " (cutoff:3.500A) Processing sheet with id=254, first strand: chain 'n' and resid 171 through 173 removed outlier: 3.809A pdb=" N VAL n 173 " --> pdb=" O TYR n 272 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N TYR n 272 " --> pdb=" O VAL n 173 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N ILE n 273 " --> pdb=" O GLN n 196 " (cutoff:3.500A) removed outlier: 6.945A pdb=" N GLN n 196 " --> pdb=" O ILE n 273 " (cutoff:3.500A) Processing sheet with id=255, first strand: chain 'n' and resid 227 through 228 Processing sheet with id=256, first strand: chain 'n' and resid 357 through 362 removed outlier: 4.268A pdb=" N VAL n 360 " --> pdb=" O ALA n 375 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N ALA n 375 " --> pdb=" O VAL n 360 " (cutoff:3.500A) Processing sheet with id=257, first strand: chain 'n' and resid 415 through 420 removed outlier: 3.856A pdb=" N ASN n 419 " --> pdb=" O THR n 481 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N THR n 481 " --> pdb=" O ASN n 419 " (cutoff:3.500A) Processing sheet with id=258, first strand: chain 'n' and resid 541 through 542 Processing sheet with id=259, first strand: chain 'o' and resid 123 through 124 Processing sheet with id=260, first strand: chain 'p' and resid 460 through 462 removed outlier: 3.881A pdb=" N ILE p 599 " --> pdb=" O LYS p 479 " (cutoff:3.500A) removed outlier: 7.296A pdb=" N SER p 477 " --> pdb=" O ILE p 601 " (cutoff:3.500A) Processing sheet with id=261, first strand: chain 'p' and resid 460 through 462 removed outlier: 5.590A pdb=" N ILE p 593 " --> pdb=" O VAL r 488 " (cutoff:3.500A) Processing sheet with id=262, first strand: chain 'p' and resid 486 through 489 removed outlier: 4.232A pdb=" N VAL q 595 " --> pdb=" O VAL p 488 " (cutoff:3.500A) Processing sheet with id=263, first strand: chain 'p' and resid 535 through 544 removed outlier: 4.010A pdb=" N ALA q 574 " --> pdb=" O THR p 537 " (cutoff:3.500A) removed outlier: 6.252A pdb=" N GLU p 539 " --> pdb=" O ALA q 572 " (cutoff:3.500A) removed outlier: 6.023A pdb=" N ALA q 572 " --> pdb=" O GLU p 539 " (cutoff:3.500A) removed outlier: 5.798A pdb=" N VAL p 541 " --> pdb=" O ARG q 570 " (cutoff:3.500A) removed outlier: 6.010A pdb=" N ARG q 570 " --> pdb=" O VAL p 541 " (cutoff:3.500A) removed outlier: 5.886A pdb=" N ILE p 543 " --> pdb=" O LYS q 568 " (cutoff:3.500A) removed outlier: 4.881A pdb=" N LYS q 568 " --> pdb=" O ILE p 543 " (cutoff:3.500A) Processing sheet with id=264, first strand: chain 'p' and resid 567 through 572 removed outlier: 3.911A pdb=" N THR p 567 " --> pdb=" O ASP r 545 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N GLU p 571 " --> pdb=" O VAL r 541 " (cutoff:3.500A) removed outlier: 5.671A pdb=" N VAL r 541 " --> pdb=" O GLU p 571 " (cutoff:3.500A) Processing sheet with id=265, first strand: chain 'q' and resid 420 through 421 Processing sheet with id=266, first strand: chain 'q' and resid 478 through 479 Processing sheet with id=267, first strand: chain 'q' and resid 519 through 520 Processing sheet with id=268, first strand: chain 'q' and resid 541 through 542 Processing sheet with id=269, first strand: chain 'r' and resid 419 through 420 removed outlier: 4.503A pdb=" N ASP r 419 " --> pdb=" O VAL r 436 " (cutoff:3.500A) Processing sheet with id=270, first strand: chain 'r' and resid 478 through 480 2706 hydrogen bonds defined for protein. 6894 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: 77.97 Time building geometry restraints manager: 51.51 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.19 - 1.32: 30166 1.32 - 1.45: 46915 1.45 - 1.57: 97135 1.57 - 1.70: 0 1.70 - 1.83: 744 Bond restraints: 174960 Sorted by residual: bond pdb=" CA ARG o 55 " pdb=" C ARG o 55 " ideal model delta sigma weight residual 1.528 1.458 0.070 1.01e-02 9.80e+03 4.79e+01 bond pdb=" CA ARG X 55 " pdb=" C ARG X 55 " ideal model delta sigma weight residual 1.528 1.458 0.070 1.01e-02 9.80e+03 4.79e+01 bond pdb=" CA ARG 6 55 " pdb=" C ARG 6 55 " ideal model delta sigma weight residual 1.528 1.458 0.070 1.01e-02 9.80e+03 4.76e+01 bond pdb=" CA ARG F 55 " pdb=" C ARG F 55 " ideal model delta sigma weight residual 1.528 1.458 0.070 1.01e-02 9.80e+03 4.76e+01 bond pdb=" CA ARG f 55 " pdb=" C ARG f 55 " ideal model delta sigma weight residual 1.528 1.459 0.069 1.01e-02 9.80e+03 4.70e+01 ... (remaining 174955 not shown) Histogram of bond angle deviations from ideal: 96.57 - 104.45: 3362 104.45 - 112.34: 84402 112.34 - 120.23: 72284 120.23 - 128.12: 78306 128.12 - 136.01: 1424 Bond angle restraints: 239778 Sorted by residual: angle pdb=" N GLY Z 38 " pdb=" CA GLY Z 38 " pdb=" C GLY Z 38 " ideal model delta sigma weight residual 112.83 125.15 -12.32 1.22e+00 6.72e-01 1.02e+02 angle pdb=" N GLY q 38 " pdb=" CA GLY q 38 " pdb=" C GLY q 38 " ideal model delta sigma weight residual 112.83 125.15 -12.32 1.22e+00 6.72e-01 1.02e+02 angle pdb=" N GLY Q 38 " pdb=" CA GLY Q 38 " pdb=" C GLY Q 38 " ideal model delta sigma weight residual 112.83 125.14 -12.31 1.22e+00 6.72e-01 1.02e+02 angle pdb=" N GLY h 38 " pdb=" CA GLY h 38 " pdb=" C GLY h 38 " ideal model delta sigma weight residual 112.83 125.14 -12.31 1.22e+00 6.72e-01 1.02e+02 angle pdb=" N GLY 8 38 " pdb=" CA GLY 8 38 " pdb=" C GLY 8 38 " ideal model delta sigma weight residual 112.83 125.13 -12.30 1.22e+00 6.72e-01 1.02e+02 ... (remaining 239773 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 16.76: 96930 16.76 - 33.52: 4512 33.52 - 50.28: 834 50.28 - 67.04: 78 67.04 - 83.79: 66 Dihedral angle restraints: 102420 sinusoidal: 29406 harmonic: 73014 Sorted by residual: dihedral pdb=" CA LEU W 651 " pdb=" C LEU W 651 " pdb=" N THR W 652 " pdb=" CA THR W 652 " ideal model delta harmonic sigma weight residual -180.00 -125.72 -54.28 0 5.00e+00 4.00e-02 1.18e+02 dihedral pdb=" CA LEU n 651 " pdb=" C LEU n 651 " pdb=" N THR n 652 " pdb=" CA THR n 652 " ideal model delta harmonic sigma weight residual -180.00 -125.72 -54.28 0 5.00e+00 4.00e-02 1.18e+02 dihedral pdb=" CA LEU E 651 " pdb=" C LEU E 651 " pdb=" N THR E 652 " pdb=" CA THR E 652 " ideal model delta harmonic sigma weight residual -180.00 -125.74 -54.26 0 5.00e+00 4.00e-02 1.18e+02 ... (remaining 102417 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.081: 23158 0.081 - 0.161: 4443 0.161 - 0.242: 379 0.242 - 0.322: 46 0.322 - 0.403: 12 Chirality restraints: 28038 Sorted by residual: chirality pdb=" CA ILE T 274 " pdb=" N ILE T 274 " pdb=" C ILE T 274 " pdb=" CB ILE T 274 " both_signs ideal model delta sigma weight residual False 2.43 2.84 -0.40 2.00e-01 2.50e+01 4.06e+00 chirality pdb=" CA ILE K 274 " pdb=" N ILE K 274 " pdb=" C ILE K 274 " pdb=" CB ILE K 274 " both_signs ideal model delta sigma weight residual False 2.43 2.84 -0.40 2.00e-01 2.50e+01 4.06e+00 chirality pdb=" CA ILE k 274 " pdb=" N ILE k 274 " pdb=" C ILE k 274 " pdb=" CB ILE k 274 " both_signs ideal model delta sigma weight residual False 2.43 2.83 -0.40 2.00e-01 2.50e+01 4.03e+00 ... (remaining 28035 not shown) Planarity restraints: 31842 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA PRO X 54 " -0.017 2.00e-02 2.50e+03 3.63e-02 1.32e+01 pdb=" C PRO X 54 " 0.063 2.00e-02 2.50e+03 pdb=" O PRO X 54 " -0.024 2.00e-02 2.50e+03 pdb=" N ARG X 55 " -0.021 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA PRO o 54 " -0.017 2.00e-02 2.50e+03 3.63e-02 1.32e+01 pdb=" C PRO o 54 " 0.063 2.00e-02 2.50e+03 pdb=" O PRO o 54 " -0.024 2.00e-02 2.50e+03 pdb=" N ARG o 55 " -0.021 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA PRO F 54 " -0.017 2.00e-02 2.50e+03 3.62e-02 1.31e+01 pdb=" C PRO F 54 " 0.063 2.00e-02 2.50e+03 pdb=" O PRO F 54 " -0.024 2.00e-02 2.50e+03 pdb=" N ARG F 55 " -0.021 2.00e-02 2.50e+03 ... (remaining 31839 not shown) Histogram of nonbonded interaction distances: 0.95 - 1.74: 336 1.74 - 2.53: 3552 2.53 - 3.32: 228609 3.32 - 4.11: 389468 4.11 - 4.90: 676530 Warning: very small nonbonded interaction distances. Nonbonded interactions: 1298495 Sorted by model distance: nonbonded pdb=" CD2 HIS J 484 " pdb=" OD1 ASP U 235 " model vdw 0.951 3.260 nonbonded pdb=" CD2 HIS a 484 " pdb=" OD1 ASP l 235 " model vdw 0.951 3.260 nonbonded pdb=" CD2 HIS A 484 " pdb=" OD1 ASP L 235 " model vdw 0.951 3.260 nonbonded pdb=" CD2 HIS 1 484 " pdb=" OD1 ASP c 235 " model vdw 0.951 3.260 nonbonded pdb=" CD2 HIS S 484 " pdb=" OD1 ASP 3 235 " model vdw 0.951 3.260 ... (remaining 1298490 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain '0' selection = chain '7' selection = chain '8' selection = chain '9' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'Y' selection = chain 'Z' selection = chain 'g' selection = chain 'h' selection = chain 'i' selection = chain 'p' selection = chain 'q' selection = chain 'r' } ncs_group { reference = chain '1' selection = chain 'A' selection = chain 'J' selection = chain 'S' selection = chain 'a' selection = chain 'j' } ncs_group { reference = (chain '2' and (resid 3 through 4 or (resid 5 and (name N or name CA or name C o \ r name O or name CB )) or resid 6 through 14 or (resid 15 and (name N or name CA \ or name C or name O or name CB )) or resid 16 through 33 or (resid 34 and (name \ N or name CA or name C or name O or name CB )) or resid 35 through 44 or (resid \ 45 and (name N or name CA or name C or name O or name CB )) or resid 46 through \ 75 or (resid 76 and (name N or name CA or name C or name O or name CB )) or res \ id 77 through 88 or (resid 89 and (name N or name CA or name C or name O or name \ CB )) or resid 90 through 164 or (resid 165 and (name N or name CA or name C or \ name O or name CB )) or resid 166 through 181 or (resid 182 and (name N or name \ CA or name C or name O or name CB )) or resid 183 through 213 or (resid 214 thr \ ough 215 and (name N or name CA or name C or name O or name CB )) or resid 216 t \ hrough 217 or (resid 218 and (name N or name CA or name C or name O or name CB ) \ ) or resid 219 through 225 or (resid 226 and (name N or name CA or name C or nam \ e O or name CB )) or resid 227 through 286 or (resid 287 and (name N or name CA \ or name C or name O or name CB )) or resid 288 through 289 or (resid 290 and (na \ me N or name CA or name C or name O or name CB )) or resid 291 through 323 or (r \ esid 324 through 326 and (name N or name CA or name C or name O or name CB )) or \ resid 327 through 332 or (resid 333 through 334 and (name N or name CA or name \ C or name O or name CB )))) selection = (chain '3' and (resid 3 through 39 or (resid 40 and (name N or name CA or name C \ or name O or name CB )) or resid 41 through 51 or (resid 52 through 54 and (nam \ e N or name CA or name C or name O or name CB )) or resid 55 through 57 or (resi \ d 58 and (name N or name CA or name C or name O or name CB )) or resid 59 throug \ h 65 or (resid 66 and (name N or name CA or name C or name O or name CB )) or re \ sid 67 through 78 or (resid 79 and (name N or name CA or name C or name O or nam \ e CB )) or resid 80 through 117 or (resid 118 and (name N or name CA or name C o \ r name O or name CB )) or resid 119 through 130 or (resid 131 and (name N or nam \ e CA or name C or name O or name CB )) or resid 132 through 133 or (resid 134 th \ rough 139 and (name N or name CA or name C or name O or name CB )) or resid 140 \ or (resid 141 and (name N or name CA or name C or name O or name CB )) or resid \ 142 through 146 or (resid 147 and (name N or name CA or name C or name O or name \ CB )) or resid 148 through 149 or (resid 150 and (name N or name CA or name C o \ r name O or name CB )) or resid 151 through 158 or (resid 159 and (name N or nam \ e CA or name C or name O or name CB )) or resid 160 through 162 or (resid 163 th \ rough 165 and (name N or name CA or name C or name O or name CB )) or resid 166 \ through 172 or (resid 173 and (name N or name CA or name C or name O or name CB \ )) or resid 174 through 176 or (resid 177 and (name N or name CA or name C or na \ me O or name CB )) or resid 178 through 188 or (resid 189 and (name N or name CA \ or name C or name O or name CB )) or resid 190 through 196 or (resid 197 and (n \ ame N or name CA or name C or name O or name CB )) or resid 198 through 230 or ( \ resid 231 through 232 and (name N or name CA or name C or name O or name CB )) o \ r resid 233 through 234 or (resid 235 through 236 and (name N or name CA or name \ C or name O or name CB )) or resid 237 through 249 or (resid 250 through 251 an \ d (name N or name CA or name C or name O or name CB )) or resid 252 through 253 \ or (resid 254 and (name N or name CA or name C or name O or name CB )) or resid \ 255 through 269 or (resid 270 through 271 and (name N or name CA or name C or na \ me O or name CB )) or resid 272 through 293 or (resid 294 and (name N or name CA \ or name C or name O or name CB )) or resid 295 through 318 or (resid 319 and (n \ ame N or name CA or name C or name O or name CB )) or resid 320 through 321 or ( \ resid 322 through 326 and (name N or name CA or name C or name O or name CB )) o \ r resid 327 through 333 or (resid 334 and (name N or name CA or name C or name O \ or name CB )))) selection = (chain 'B' and (resid 3 through 4 or (resid 5 and (name N or name CA or name C o \ r name O or name CB )) or resid 6 through 14 or (resid 15 and (name N or name CA \ or name C or name O or name CB )) or resid 16 through 33 or (resid 34 and (name \ N or name CA or name C or name O or name CB )) or resid 35 through 44 or (resid \ 45 and (name N or name CA or name C or name O or name CB )) or resid 46 through \ 75 or (resid 76 and (name N or name CA or name C or name O or name CB )) or res \ id 77 through 88 or (resid 89 and (name N or name CA or name C or name O or name \ CB )) or resid 90 through 164 or (resid 165 and (name N or name CA or name C or \ name O or name CB )) or resid 166 through 181 or (resid 182 and (name N or name \ CA or name C or name O or name CB )) or resid 183 through 213 or (resid 214 thr \ ough 215 and (name N or name CA or name C or name O or name CB )) or resid 216 t \ hrough 217 or (resid 218 and (name N or name CA or name C or name O or name CB ) \ ) or resid 219 through 225 or (resid 226 and (name N or name CA or name C or nam \ e O or name CB )) or resid 227 through 286 or (resid 287 and (name N or name CA \ or name C or name O or name CB )) or resid 288 through 289 or (resid 290 and (na \ me N or name CA or name C or name O or name CB )) or resid 291 through 323 or (r \ esid 324 through 326 and (name N or name CA or name C or name O or name CB )) or \ resid 327 through 332 or (resid 333 through 334 and (name N or name CA or name \ C or name O or name CB )))) selection = (chain 'C' and (resid 3 through 39 or (resid 40 and (name N or name CA or name C \ or name O or name CB )) or resid 41 through 51 or (resid 52 through 54 and (nam \ e N or name CA or name C or name O or name CB )) or resid 55 through 57 or (resi \ d 58 and (name N or name CA or name C or name O or name CB )) or resid 59 throug \ h 65 or (resid 66 and (name N or name CA or name C or name O or name CB )) or re \ sid 67 through 78 or (resid 79 and (name N or name CA or name C or name O or nam \ e CB )) or resid 80 through 117 or (resid 118 and (name N or name CA or name C o \ r name O or name CB )) or resid 119 through 130 or (resid 131 and (name N or nam \ e CA or name C or name O or name CB )) or resid 132 through 133 or (resid 134 th \ rough 139 and (name N or name CA or name C or name O or name CB )) or resid 140 \ or (resid 141 and (name N or name CA or name C or name O or name CB )) or resid \ 142 through 146 or (resid 147 and (name N or name CA or name C or name O or name \ CB )) or resid 148 through 149 or (resid 150 and (name N or name CA or name C o \ r name O or name CB )) or resid 151 through 158 or (resid 159 and (name N or nam \ e CA or name C or name O or name CB )) or resid 160 through 162 or (resid 163 th \ rough 165 and (name N or name CA or name C or name O or name CB )) or resid 166 \ through 172 or (resid 173 and (name N or name CA or name C or name O or name CB \ )) or resid 174 through 176 or (resid 177 and (name N or name CA or name C or na \ me O or name CB )) or resid 178 through 188 or (resid 189 and (name N or name CA \ or name C or name O or name CB )) or resid 190 through 196 or (resid 197 and (n \ ame N or name CA or name C or name O or name CB )) or resid 198 through 230 or ( \ resid 231 through 232 and (name N or name CA or name C or name O or name CB )) o \ r resid 233 through 234 or (resid 235 through 236 and (name N or name CA or name \ C or name O or name CB )) or resid 237 through 249 or (resid 250 through 251 an \ d (name N or name CA or name C or name O or name CB )) or resid 252 through 253 \ or (resid 254 and (name N or name CA or name C or name O or name CB )) or resid \ 255 through 269 or (resid 270 through 271 and (name N or name CA or name C or na \ me O or name CB )) or resid 272 through 293 or (resid 294 and (name N or name CA \ or name C or name O or name CB )) or resid 295 through 318 or (resid 319 and (n \ ame N or name CA or name C or name O or name CB )) or resid 320 through 321 or ( \ resid 322 through 326 and (name N or name CA or name C or name O or name CB )) o \ r resid 327 through 333 or (resid 334 and (name N or name CA or name C or name O \ or name CB )))) selection = (chain 'K' and (resid 3 through 4 or (resid 5 and (name N or name CA or name C o \ r name O or name CB )) or resid 6 through 14 or (resid 15 and (name N or name CA \ or name C or name O or name CB )) or resid 16 through 33 or (resid 34 and (name \ N or name CA or name C or name O or name CB )) or resid 35 through 44 or (resid \ 45 and (name N or name CA or name C or name O or name CB )) or resid 46 through \ 75 or (resid 76 and (name N or name CA or name C or name O or name CB )) or res \ id 77 through 88 or (resid 89 and (name N or name CA or name C or name O or name \ CB )) or resid 90 through 164 or (resid 165 and (name N or name CA or name C or \ name O or name CB )) or resid 166 through 181 or (resid 182 and (name N or name \ CA or name C or name O or name CB )) or resid 183 through 213 or (resid 214 thr \ ough 215 and (name N or name CA or name C or name O or name CB )) or resid 216 t \ hrough 217 or (resid 218 and (name N or name CA or name C or name O or name CB ) \ ) or resid 219 through 225 or (resid 226 and (name N or name CA or name C or nam \ e O or name CB )) or resid 227 through 286 or (resid 287 and (name N or name CA \ or name C or name O or name CB )) or resid 288 through 289 or (resid 290 and (na \ me N or name CA or name C or name O or name CB )) or resid 291 through 323 or (r \ esid 324 through 326 and (name N or name CA or name C or name O or name CB )) or \ resid 327 through 332 or (resid 333 through 334 and (name N or name CA or name \ C or name O or name CB )))) selection = (chain 'L' and (resid 3 through 39 or (resid 40 and (name N or name CA or name C \ or name O or name CB )) or resid 41 through 51 or (resid 52 through 54 and (nam \ e N or name CA or name C or name O or name CB )) or resid 55 through 57 or (resi \ d 58 and (name N or name CA or name C or name O or name CB )) or resid 59 throug \ h 65 or (resid 66 and (name N or name CA or name C or name O or name CB )) or re \ sid 67 through 78 or (resid 79 and (name N or name CA or name C or name O or nam \ e CB )) or resid 80 through 117 or (resid 118 and (name N or name CA or name C o \ r name O or name CB )) or resid 119 through 130 or (resid 131 and (name N or nam \ e CA or name C or name O or name CB )) or resid 132 through 133 or (resid 134 th \ rough 139 and (name N or name CA or name C or name O or name CB )) or resid 140 \ or (resid 141 and (name N or name CA or name C or name O or name CB )) or resid \ 142 through 146 or (resid 147 and (name N or name CA or name C or name O or name \ CB )) or resid 148 through 149 or (resid 150 and (name N or name CA or name C o \ r name O or name CB )) or resid 151 through 158 or (resid 159 and (name N or nam \ e CA or name C or name O or name CB )) or resid 160 through 162 or (resid 163 th \ rough 165 and (name N or name CA or name C or name O or name CB )) or resid 166 \ through 172 or (resid 173 and (name N or name CA or name C or name O or name CB \ )) or resid 174 through 176 or (resid 177 and (name N or name CA or name C or na \ me O or name CB )) or resid 178 through 188 or (resid 189 and (name N or name CA \ or name C or name O or name CB )) or resid 190 through 196 or (resid 197 and (n \ ame N or name CA or name C or name O or name CB )) or resid 198 through 230 or ( \ resid 231 through 232 and (name N or name CA or name C or name O or name CB )) o \ r resid 233 through 234 or (resid 235 through 236 and (name N or name CA or name \ C or name O or name CB )) or resid 237 through 249 or (resid 250 through 251 an \ d (name N or name CA or name C or name O or name CB )) or resid 252 through 253 \ or (resid 254 and (name N or name CA or name C or name O or name CB )) or resid \ 255 through 269 or (resid 270 through 271 and (name N or name CA or name C or na \ me O or name CB )) or resid 272 through 293 or (resid 294 and (name N or name CA \ or name C or name O or name CB )) or resid 295 through 318 or (resid 319 and (n \ ame N or name CA or name C or name O or name CB )) or resid 320 through 321 or ( \ resid 322 through 326 and (name N or name CA or name C or name O or name CB )) o \ r resid 327 through 333 or (resid 334 and (name N or name CA or name C or name O \ or name CB )))) selection = (chain 'T' and (resid 3 through 4 or (resid 5 and (name N or name CA or name C o \ r name O or name CB )) or resid 6 through 14 or (resid 15 and (name N or name CA \ or name C or name O or name CB )) or resid 16 through 33 or (resid 34 and (name \ N or name CA or name C or name O or name CB )) or resid 35 through 44 or (resid \ 45 and (name N or name CA or name C or name O or name CB )) or resid 46 through \ 75 or (resid 76 and (name N or name CA or name C or name O or name CB )) or res \ id 77 through 88 or (resid 89 and (name N or name CA or name C or name O or name \ CB )) or resid 90 through 164 or (resid 165 and (name N or name CA or name C or \ name O or name CB )) or resid 166 through 181 or (resid 182 and (name N or name \ CA or name C or name O or name CB )) or resid 183 through 213 or (resid 214 thr \ ough 215 and (name N or name CA or name C or name O or name CB )) or resid 216 t \ hrough 217 or (resid 218 and (name N or name CA or name C or name O or name CB ) \ ) or resid 219 through 225 or (resid 226 and (name N or name CA or name C or nam \ e O or name CB )) or resid 227 through 286 or (resid 287 and (name N or name CA \ or name C or name O or name CB )) or resid 288 through 289 or (resid 290 and (na \ me N or name CA or name C or name O or name CB )) or resid 291 through 323 or (r \ esid 324 through 326 and (name N or name CA or name C or name O or name CB )) or \ resid 327 through 332 or (resid 333 through 334 and (name N or name CA or name \ C or name O or name CB )))) selection = (chain 'U' and (resid 3 through 39 or (resid 40 and (name N or name CA or name C \ or name O or name CB )) or resid 41 through 51 or (resid 52 through 54 and (nam \ e N or name CA or name C or name O or name CB )) or resid 55 through 57 or (resi \ d 58 and (name N or name CA or name C or name O or name CB )) or resid 59 throug \ h 65 or (resid 66 and (name N or name CA or name C or name O or name CB )) or re \ sid 67 through 78 or (resid 79 and (name N or name CA or name C or name O or nam \ e CB )) or resid 80 through 117 or (resid 118 and (name N or name CA or name C o \ r name O or name CB )) or resid 119 through 130 or (resid 131 and (name N or nam \ e CA or name C or name O or name CB )) or resid 132 through 133 or (resid 134 th \ rough 139 and (name N or name CA or name C or name O or name CB )) or resid 140 \ or (resid 141 and (name N or name CA or name C or name O or name CB )) or resid \ 142 through 146 or (resid 147 and (name N or name CA or name C or name O or name \ CB )) or resid 148 through 149 or (resid 150 and (name N or name CA or name C o \ r name O or name CB )) or resid 151 through 158 or (resid 159 and (name N or nam \ e CA or name C or name O or name CB )) or resid 160 through 162 or (resid 163 th \ rough 165 and (name N or name CA or name C or name O or name CB )) or resid 166 \ through 172 or (resid 173 and (name N or name CA or name C or name O or name CB \ )) or resid 174 through 176 or (resid 177 and (name N or name CA or name C or na \ me O or name CB )) or resid 178 through 188 or (resid 189 and (name N or name CA \ or name C or name O or name CB )) or resid 190 through 196 or (resid 197 and (n \ ame N or name CA or name C or name O or name CB )) or resid 198 through 230 or ( \ resid 231 through 232 and (name N or name CA or name C or name O or name CB )) o \ r resid 233 through 234 or (resid 235 through 236 and (name N or name CA or name \ C or name O or name CB )) or resid 237 through 249 or (resid 250 through 251 an \ d (name N or name CA or name C or name O or name CB )) or resid 252 through 253 \ or (resid 254 and (name N or name CA or name C or name O or name CB )) or resid \ 255 through 269 or (resid 270 through 271 and (name N or name CA or name C or na \ me O or name CB )) or resid 272 through 293 or (resid 294 and (name N or name CA \ or name C or name O or name CB )) or resid 295 through 318 or (resid 319 and (n \ ame N or name CA or name C or name O or name CB )) or resid 320 through 321 or ( \ resid 322 through 326 and (name N or name CA or name C or name O or name CB )) o \ r resid 327 through 333 or (resid 334 and (name N or name CA or name C or name O \ or name CB )))) selection = (chain 'b' and (resid 3 through 4 or (resid 5 and (name N or name CA or name C o \ r name O or name CB )) or resid 6 through 14 or (resid 15 and (name N or name CA \ or name C or name O or name CB )) or resid 16 through 33 or (resid 34 and (name \ N or name CA or name C or name O or name CB )) or resid 35 through 44 or (resid \ 45 and (name N or name CA or name C or name O or name CB )) or resid 46 through \ 75 or (resid 76 and (name N or name CA or name C or name O or name CB )) or res \ id 77 through 88 or (resid 89 and (name N or name CA or name C or name O or name \ CB )) or resid 90 through 164 or (resid 165 and (name N or name CA or name C or \ name O or name CB )) or resid 166 through 181 or (resid 182 and (name N or name \ CA or name C or name O or name CB )) or resid 183 through 213 or (resid 214 thr \ ough 215 and (name N or name CA or name C or name O or name CB )) or resid 216 t \ hrough 217 or (resid 218 and (name N or name CA or name C or name O or name CB ) \ ) or resid 219 through 225 or (resid 226 and (name N or name CA or name C or nam \ e O or name CB )) or resid 227 through 286 or (resid 287 and (name N or name CA \ or name C or name O or name CB )) or resid 288 through 289 or (resid 290 and (na \ me N or name CA or name C or name O or name CB )) or resid 291 through 323 or (r \ esid 324 through 326 and (name N or name CA or name C or name O or name CB )) or \ resid 327 through 332 or (resid 333 through 334 and (name N or name CA or name \ C or name O or name CB )))) selection = (chain 'c' and (resid 3 through 39 or (resid 40 and (name N or name CA or name C \ or name O or name CB )) or resid 41 through 51 or (resid 52 through 54 and (nam \ e N or name CA or name C or name O or name CB )) or resid 55 through 57 or (resi \ d 58 and (name N or name CA or name C or name O or name CB )) or resid 59 throug \ h 65 or (resid 66 and (name N or name CA or name C or name O or name CB )) or re \ sid 67 through 78 or (resid 79 and (name N or name CA or name C or name O or nam \ e CB )) or resid 80 through 117 or (resid 118 and (name N or name CA or name C o \ r name O or name CB )) or resid 119 through 130 or (resid 131 and (name N or nam \ e CA or name C or name O or name CB )) or resid 132 through 133 or (resid 134 th \ rough 139 and (name N or name CA or name C or name O or name CB )) or resid 140 \ or (resid 141 and (name N or name CA or name C or name O or name CB )) or resid \ 142 through 146 or (resid 147 and (name N or name CA or name C or name O or name \ CB )) or resid 148 through 149 or (resid 150 and (name N or name CA or name C o \ r name O or name CB )) or resid 151 through 158 or (resid 159 and (name N or nam \ e CA or name C or name O or name CB )) or resid 160 through 162 or (resid 163 th \ rough 165 and (name N or name CA or name C or name O or name CB )) or resid 166 \ through 172 or (resid 173 and (name N or name CA or name C or name O or name CB \ )) or resid 174 through 176 or (resid 177 and (name N or name CA or name C or na \ me O or name CB )) or resid 178 through 188 or (resid 189 and (name N or name CA \ or name C or name O or name CB )) or resid 190 through 196 or (resid 197 and (n \ ame N or name CA or name C or name O or name CB )) or resid 198 through 230 or ( \ resid 231 through 232 and (name N or name CA or name C or name O or name CB )) o \ r resid 233 through 234 or (resid 235 through 236 and (name N or name CA or name \ C or name O or name CB )) or resid 237 through 249 or (resid 250 through 251 an \ d (name N or name CA or name C or name O or name CB )) or resid 252 through 253 \ or (resid 254 and (name N or name CA or name C or name O or name CB )) or resid \ 255 through 269 or (resid 270 through 271 and (name N or name CA or name C or na \ me O or name CB )) or resid 272 through 293 or (resid 294 and (name N or name CA \ or name C or name O or name CB )) or resid 295 through 318 or (resid 319 and (n \ ame N or name CA or name C or name O or name CB )) or resid 320 through 321 or ( \ resid 322 through 326 and (name N or name CA or name C or name O or name CB )) o \ r resid 327 through 333 or (resid 334 and (name N or name CA or name C or name O \ or name CB )))) selection = (chain 'k' and (resid 3 through 4 or (resid 5 and (name N or name CA or name C o \ r name O or name CB )) or resid 6 through 14 or (resid 15 and (name N or name CA \ or name C or name O or name CB )) or resid 16 through 33 or (resid 34 and (name \ N or name CA or name C or name O or name CB )) or resid 35 through 44 or (resid \ 45 and (name N or name CA or name C or name O or name CB )) or resid 46 through \ 75 or (resid 76 and (name N or name CA or name C or name O or name CB )) or res \ id 77 through 88 or (resid 89 and (name N or name CA or name C or name O or name \ CB )) or resid 90 through 164 or (resid 165 and (name N or name CA or name C or \ name O or name CB )) or resid 166 through 181 or (resid 182 and (name N or name \ CA or name C or name O or name CB )) or resid 183 through 213 or (resid 214 thr \ ough 215 and (name N or name CA or name C or name O or name CB )) or resid 216 t \ hrough 217 or (resid 218 and (name N or name CA or name C or name O or name CB ) \ ) or resid 219 through 225 or (resid 226 and (name N or name CA or name C or nam \ e O or name CB )) or resid 227 through 286 or (resid 287 and (name N or name CA \ or name C or name O or name CB )) or resid 288 through 289 or (resid 290 and (na \ me N or name CA or name C or name O or name CB )) or resid 291 through 323 or (r \ esid 324 through 326 and (name N or name CA or name C or name O or name CB )) or \ resid 327 through 332 or (resid 333 through 334 and (name N or name CA or name \ C or name O or name CB )))) selection = (chain 'l' and (resid 3 through 39 or (resid 40 and (name N or name CA or name C \ or name O or name CB )) or resid 41 through 51 or (resid 52 through 54 and (nam \ e N or name CA or name C or name O or name CB )) or resid 55 through 57 or (resi \ d 58 and (name N or name CA or name C or name O or name CB )) or resid 59 throug \ h 65 or (resid 66 and (name N or name CA or name C or name O or name CB )) or re \ sid 67 through 78 or (resid 79 and (name N or name CA or name C or name O or nam \ e CB )) or resid 80 through 117 or (resid 118 and (name N or name CA or name C o \ r name O or name CB )) or resid 119 through 130 or (resid 131 and (name N or nam \ e CA or name C or name O or name CB )) or resid 132 through 133 or (resid 134 th \ rough 139 and (name N or name CA or name C or name O or name CB )) or resid 140 \ or (resid 141 and (name N or name CA or name C or name O or name CB )) or resid \ 142 through 146 or (resid 147 and (name N or name CA or name C or name O or name \ CB )) or resid 148 through 149 or (resid 150 and (name N or name CA or name C o \ r name O or name CB )) or resid 151 through 158 or (resid 159 and (name N or nam \ e CA or name C or name O or name CB )) or resid 160 through 162 or (resid 163 th \ rough 165 and (name N or name CA or name C or name O or name CB )) or resid 166 \ through 172 or (resid 173 and (name N or name CA or name C or name O or name CB \ )) or resid 174 through 176 or (resid 177 and (name N or name CA or name C or na \ me O or name CB )) or resid 178 through 188 or (resid 189 and (name N or name CA \ or name C or name O or name CB )) or resid 190 through 196 or (resid 197 and (n \ ame N or name CA or name C or name O or name CB )) or resid 198 through 230 or ( \ resid 231 through 232 and (name N or name CA or name C or name O or name CB )) o \ r resid 233 through 234 or (resid 235 through 236 and (name N or name CA or name \ C or name O or name CB )) or resid 237 through 249 or (resid 250 through 251 an \ d (name N or name CA or name C or name O or name CB )) or resid 252 through 253 \ or (resid 254 and (name N or name CA or name C or name O or name CB )) or resid \ 255 through 269 or (resid 270 through 271 and (name N or name CA or name C or na \ me O or name CB )) or resid 272 through 293 or (resid 294 and (name N or name CA \ or name C or name O or name CB )) or resid 295 through 318 or (resid 319 and (n \ ame N or name CA or name C or name O or name CB )) or resid 320 through 321 or ( \ resid 322 through 326 and (name N or name CA or name C or name O or name CB )) o \ r resid 327 through 333 or (resid 334 and (name N or name CA or name C or name O \ or name CB )))) } ncs_group { reference = (chain '4' and (resid 27 through 28 or (resid 29 through 37 and (name N or name \ CA or name C or name O or name CB )) or resid 38 through 40 or (resid 41 through \ 49 and (name N or name CA or name C or name O or name CB )) or (resid 50 throug \ h 54 and (name N or name CA or name C or name O or name CB )) or (resid 55 and ( \ name N or name CA or name C or name O )) or (resid 56 through 64 and (name N or \ name CA or name C or name O or name CB )) or resid 65 through 81 or (resid 82 th \ rough 84 and (name N or name CA or name C or name O or name CB )) or resid 85 th \ rough 94 or (resid 95 and (name N or name CA or name C or name O or name CB )) o \ r resid 96 through 101 or (resid 102 and (name N or name CA or name C or name O \ or name CB )) or resid 103 through 155 or (resid 156 through 158 and (name N or \ name CA or name C or name O or name CB )) or resid 159 through 175 or (resid 176 \ and (name N or name CA or name C or name O or name CB )) or resid 177 through 1 \ 80 or (resid 181 and (name N or name CA or name C or name O or name CB )) or res \ id 182 through 189 or (resid 190 and (name N or name CA or name C or name O or n \ ame CB )) or resid 191 through 192 or (resid 193 and (name N or name CA or name \ C or name O or name CB )) or resid 194 through 197 or (resid 198 and (name N or \ name CA or name C or name O or name CB )) or resid 199 through 200 or (resid 201 \ through 202 and (name N or name CA or name C or name O or name CB )) or resid 2 \ 03 through 209 or (resid 210 through 211 and (name N or name CA or name C or nam \ e O or name CB )) or resid 212 through 222 or (resid 223 and (name N or name CA \ or name C or name O or name CB )) or resid 224 through 234 or (resid 235 and (na \ me N or name CA or name C or name O or name CB )) or resid 236 through 263 or (r \ esid 264 and (name N or name CA or name C or name O or name CB )) or resid 265 t \ hrough 278 or (resid 279 through 281 and (name N or name CA or name C or name O \ or name CB )) or (resid 282 through 284 and (name N or name CA or name C or name \ O or name CB )) or resid 285 through 289 or (resid 290 and (name N or name CA o \ r name C or name O or name CB )) or resid 291 through 325 or (resid 326 and (nam \ e N or name CA or name C or name O or name CB )) or resid 327 through 329 or (re \ sid 330 and (name N or name CA or name C or name O or name CB )) or resid 331 th \ rough 332 or (resid 333 and (name N or name CA or name C or name O or name CB )) \ or resid 334 through 335 or (resid 336 and (name N or name CA or name C or name \ O or name CB )) or resid 337 through 338 or (resid 339 through 342 and (name N \ or name CA or name C or name O or name CB )) or resid 343 through 361 or (resid \ 362 and (name N or name CA or name C or name O or name CB )) or resid 363 throug \ h 385 or (resid 386 through 387 and (name N or name CA or name C or name O or na \ me CB )) or resid 388 through 399 or (resid 400 and (name N or name CA or name C \ or name O or name CB )) or resid 401 through 411 or (resid 412 and (name N or n \ ame CA or name C or name O or name CB )) or resid 413 through 422 or (resid 423 \ and (name N or name CA or name C or name O or name CB )) or resid 424 through 47 \ 3 or (resid 474 and (name N or name CA or name C or name O or name CB )) or resi \ d 475 through 499 or (resid 500 and (name N or name CA or name C or name O or na \ me CB )) or resid 501 through 506 or (resid 507 through 508 and (name N or name \ CA or name C or name O or name CB )) or resid 509 through 510 or (resid 511 thro \ ugh 512 and (name N or name CA or name C or name O or name CB )) or resid 513 th \ rough 517 or (resid 518 and (name N or name CA or name C or name O or name CB )) \ or resid 519 through 542 or (resid 543 through 544 and (name N or name CA or na \ me C or name O or name CB )) or resid 545 or (resid 546 and (name N or name CA o \ r name C or name O or name CB )) or resid 547 through 567 or (resid 568 and (nam \ e N or name CA or name C or name O or name CB )) or resid 569 or (resid 570 and \ (name N or name CA or name C or name O or name CB )) or resid 571 through 576 or \ (resid 577 and (name N or name CA or name C or name O or name CB )) or resid 57 \ 8 through 583 or (resid 584 and (name N or name CA or name C or name O or name C \ B )) or resid 585 through 628 or (resid 629 and (name N or name CA or name C or \ name O or name CB )) or resid 630 through 635 or (resid 636 and (name N or name \ CA or name C or name O or name CB )) or resid 637 through 655 or (resid 656 and \ (name N or name CA or name C or name O or name CB )) or resid 657 through 660)) selection = (chain '5' and (resid 27 through 98 or (resid 99 and (name N or name CA or name \ C or name O or name CB )) or resid 100 through 135 or (resid 136 and (name N or \ name CA or name C or name O or name CB )) or resid 137 through 148 or (resid 149 \ through 150 and (name N or name CA or name C or name O or name CB )) or resid 1 \ 51 through 154 or (resid 155 through 158 and (name N or name CA or name C or nam \ e O or name CB )) or resid 159 through 162 or (resid 163 and (name N or name CA \ or name C or name O or name CB )) or resid 164 through 172 or (resid 173 and (na \ me N or name CA or name C or name O or name CB )) or resid 174 through 210 or (r \ esid 211 and (name N or name CA or name C or name O or name CB )) or resid 212 t \ hrough 213 or (resid 214 and (name N or name CA or name C or name O or name CB ) \ ) or resid 215 through 219 or (resid 220 through 223 and (name N or name CA or n \ ame C or name O or name CB )) or resid 224 through 239 or (resid 240 and (name N \ or name CA or name C or name O or name CB )) or resid 241 through 244 or resid \ 254 through 259 or (resid 260 and (name N or name CA or name C or name O or name \ CB )) or resid 261 through 287 or (resid 288 through 290 and (name N or name CA \ or name C or name O or name CB )) or resid 291 through 293 or (resid 294 and (n \ ame N or name CA or name C or name O or name CB )) or resid 295 through 298 or ( \ resid 299 and (name N or name CA or name C or name O or name CB )) or resid 300 \ through 303 or (resid 304 through 309 and (name N or name CA or name C or name O \ or name CB )) or resid 310 through 313 or (resid 314 and (name N or name CA or \ name C or name O or name CB )) or resid 315 through 348 or (resid 349 through 35 \ 3 and (name N or name CA or name C or name O or name CB )) or resid 354 or (resi \ d 355 through 357 and (name N or name CA or name C or name O or name CB )) or re \ sid 358 through 430 or (resid 431 through 432 and (name N or name CA or name C o \ r name O or name CB )) or resid 433 through 495 or (resid 496 through 497 and (n \ ame N or name CA or name C or name O or name CB )) or resid 498 through 521 or ( \ resid 522 through 528 and (name N or name CA or name C or name O or name CB )) o \ r (resid 529 through 535 and (name N or name CA or name C or name O or name CB ) \ ) or resid 536 through 549 or (resid 550 and (name N or name CA or name C or nam \ e O or name CB )) or resid 551 or (resid 552 and (name N or name CA or name C or \ name O or name CB )) or resid 553 through 565 or (resid 566 through 568 and (na \ me N or name CA or name C or name O or name CB )) or resid 569 through 571 or (r \ esid 572 and (name N or name CA or name C or name O or name CB )) or resid 573 t \ hrough 574 or (resid 575 and (name N or name CA or name C or name O or name CB ) \ ) or resid 576 through 593 or (resid 594 and (name N or name CA or name C or nam \ e O or name CB )) or resid 595 through 607 or (resid 608 and (name N or name CA \ or name C or name O or name CB )) or resid 609 through 614 or (resid 615 and (na \ me N or name CA or name C or name O or name CB )) or resid 616 or (resid 617 and \ (name N or name CA or name C or name O or name CB )) or resid 618 through 621 o \ r (resid 622 and (name N or name CA or name C or name O or name CB )) or resid 6 \ 23 through 648 or (resid 649 and (name N or name CA or name C or name O or name \ CB )) or resid 650 through 660)) selection = (chain 'D' and (resid 27 through 28 or (resid 29 through 37 and (name N or name \ CA or name C or name O or name CB )) or resid 38 through 40 or (resid 41 through \ 49 and (name N or name CA or name C or name O or name CB )) or (resid 50 throug \ h 54 and (name N or name CA or name C or name O or name CB )) or (resid 55 and ( \ name N or name CA or name C or name O )) or (resid 56 through 64 and (name N or \ name CA or name C or name O or name CB )) or resid 65 through 81 or (resid 82 th \ rough 84 and (name N or name CA or name C or name O or name CB )) or resid 85 th \ rough 94 or (resid 95 and (name N or name CA or name C or name O or name CB )) o \ r resid 96 through 101 or (resid 102 and (name N or name CA or name C or name O \ or name CB )) or resid 103 through 155 or (resid 156 through 158 and (name N or \ name CA or name C or name O or name CB )) or resid 159 through 175 or (resid 176 \ and (name N or name CA or name C or name O or name CB )) or resid 177 through 1 \ 80 or (resid 181 and (name N or name CA or name C or name O or name CB )) or res \ id 182 through 189 or (resid 190 and (name N or name CA or name C or name O or n \ ame CB )) or resid 191 through 192 or (resid 193 and (name N or name CA or name \ C or name O or name CB )) or resid 194 through 197 or (resid 198 and (name N or \ name CA or name C or name O or name CB )) or resid 199 through 200 or (resid 201 \ through 202 and (name N or name CA or name C or name O or name CB )) or resid 2 \ 03 through 209 or (resid 210 through 211 and (name N or name CA or name C or nam \ e O or name CB )) or resid 212 through 222 or (resid 223 and (name N or name CA \ or name C or name O or name CB )) or resid 224 through 234 or (resid 235 and (na \ me N or name CA or name C or name O or name CB )) or resid 236 through 263 or (r \ esid 264 and (name N or name CA or name C or name O or name CB )) or resid 265 t \ hrough 278 or (resid 279 through 281 and (name N or name CA or name C or name O \ or name CB )) or (resid 282 through 284 and (name N or name CA or name C or name \ O or name CB )) or resid 285 through 289 or (resid 290 and (name N or name CA o \ r name C or name O or name CB )) or resid 291 through 325 or (resid 326 and (nam \ e N or name CA or name C or name O or name CB )) or resid 327 through 329 or (re \ sid 330 and (name N or name CA or name C or name O or name CB )) or resid 331 th \ rough 332 or (resid 333 and (name N or name CA or name C or name O or name CB )) \ or resid 334 through 335 or (resid 336 and (name N or name CA or name C or name \ O or name CB )) or resid 337 through 338 or (resid 339 through 342 and (name N \ or name CA or name C or name O or name CB )) or resid 343 through 361 or (resid \ 362 and (name N or name CA or name C or name O or name CB )) or resid 363 throug \ h 385 or (resid 386 through 387 and (name N or name CA or name C or name O or na \ me CB )) or resid 388 through 399 or (resid 400 and (name N or name CA or name C \ or name O or name CB )) or resid 401 through 411 or (resid 412 and (name N or n \ ame CA or name C or name O or name CB )) or resid 413 through 422 or (resid 423 \ and (name N or name CA or name C or name O or name CB )) or resid 424 through 47 \ 3 or (resid 474 and (name N or name CA or name C or name O or name CB )) or resi \ d 475 through 499 or (resid 500 and (name N or name CA or name C or name O or na \ me CB )) or resid 501 through 506 or (resid 507 through 508 and (name N or name \ CA or name C or name O or name CB )) or resid 509 through 510 or (resid 511 thro \ ugh 512 and (name N or name CA or name C or name O or name CB )) or resid 513 th \ rough 517 or (resid 518 and (name N or name CA or name C or name O or name CB )) \ or resid 519 through 542 or (resid 543 through 544 and (name N or name CA or na \ me C or name O or name CB )) or resid 545 or (resid 546 and (name N or name CA o \ r name C or name O or name CB )) or resid 547 through 567 or (resid 568 and (nam \ e N or name CA or name C or name O or name CB )) or resid 569 or (resid 570 and \ (name N or name CA or name C or name O or name CB )) or resid 571 through 576 or \ (resid 577 and (name N or name CA or name C or name O or name CB )) or resid 57 \ 8 through 583 or (resid 584 and (name N or name CA or name C or name O or name C \ B )) or resid 585 through 628 or (resid 629 and (name N or name CA or name C or \ name O or name CB )) or resid 630 through 635 or (resid 636 and (name N or name \ CA or name C or name O or name CB )) or resid 637 through 655 or (resid 656 and \ (name N or name CA or name C or name O or name CB )) or resid 657 through 660)) selection = (chain 'E' and (resid 27 through 98 or (resid 99 and (name N or name CA or name \ C or name O or name CB )) or resid 100 through 135 or (resid 136 and (name N or \ name CA or name C or name O or name CB )) or resid 137 through 148 or (resid 149 \ through 150 and (name N or name CA or name C or name O or name CB )) or resid 1 \ 51 through 154 or (resid 155 through 158 and (name N or name CA or name C or nam \ e O or name CB )) or resid 159 through 162 or (resid 163 and (name N or name CA \ or name C or name O or name CB )) or resid 164 through 172 or (resid 173 and (na \ me N or name CA or name C or name O or name CB )) or resid 174 through 210 or (r \ esid 211 and (name N or name CA or name C or name O or name CB )) or resid 212 t \ hrough 213 or (resid 214 and (name N or name CA or name C or name O or name CB ) \ ) or resid 215 through 219 or (resid 220 through 223 and (name N or name CA or n \ ame C or name O or name CB )) or resid 224 through 239 or (resid 240 and (name N \ or name CA or name C or name O or name CB )) or resid 241 through 244 or resid \ 254 through 259 or (resid 260 and (name N or name CA or name C or name O or name \ CB )) or resid 261 through 287 or (resid 288 through 290 and (name N or name CA \ or name C or name O or name CB )) or resid 291 through 293 or (resid 294 and (n \ ame N or name CA or name C or name O or name CB )) or resid 295 through 298 or ( \ resid 299 and (name N or name CA or name C or name O or name CB )) or resid 300 \ through 303 or (resid 304 through 309 and (name N or name CA or name C or name O \ or name CB )) or resid 310 through 313 or (resid 314 and (name N or name CA or \ name C or name O or name CB )) or resid 315 through 348 or (resid 349 through 35 \ 3 and (name N or name CA or name C or name O or name CB )) or resid 354 or (resi \ d 355 through 357 and (name N or name CA or name C or name O or name CB )) or re \ sid 358 through 430 or (resid 431 through 432 and (name N or name CA or name C o \ r name O or name CB )) or resid 433 through 495 or (resid 496 through 497 and (n \ ame N or name CA or name C or name O or name CB )) or resid 498 through 521 or ( \ resid 522 through 528 and (name N or name CA or name C or name O or name CB )) o \ r (resid 529 through 535 and (name N or name CA or name C or name O or name CB ) \ ) or resid 536 through 549 or (resid 550 and (name N or name CA or name C or nam \ e O or name CB )) or resid 551 or (resid 552 and (name N or name CA or name C or \ name O or name CB )) or resid 553 through 565 or (resid 566 through 568 and (na \ me N or name CA or name C or name O or name CB )) or resid 569 through 571 or (r \ esid 572 and (name N or name CA or name C or name O or name CB )) or resid 573 t \ hrough 574 or (resid 575 and (name N or name CA or name C or name O or name CB ) \ ) or resid 576 through 593 or (resid 594 and (name N or name CA or name C or nam \ e O or name CB )) or resid 595 through 607 or (resid 608 and (name N or name CA \ or name C or name O or name CB )) or resid 609 through 614 or (resid 615 and (na \ me N or name CA or name C or name O or name CB )) or resid 616 or (resid 617 and \ (name N or name CA or name C or name O or name CB )) or resid 618 through 621 o \ r (resid 622 and (name N or name CA or name C or name O or name CB )) or resid 6 \ 23 through 648 or (resid 649 and (name N or name CA or name C or name O or name \ CB )) or resid 650 through 660)) selection = (chain 'M' and (resid 27 through 28 or (resid 29 through 37 and (name N or name \ CA or name C or name O or name CB )) or resid 38 through 40 or (resid 41 through \ 49 and (name N or name CA or name C or name O or name CB )) or (resid 50 throug \ h 54 and (name N or name CA or name C or name O or name CB )) or (resid 55 and ( \ name N or name CA or name C or name O )) or (resid 56 through 64 and (name N or \ name CA or name C or name O or name CB )) or resid 65 through 81 or (resid 82 th \ rough 84 and (name N or name CA or name C or name O or name CB )) or resid 85 th \ rough 94 or (resid 95 and (name N or name CA or name C or name O or name CB )) o \ r resid 96 through 101 or (resid 102 and (name N or name CA or name C or name O \ or name CB )) or resid 103 through 155 or (resid 156 through 158 and (name N or \ name CA or name C or name O or name CB )) or resid 159 through 175 or (resid 176 \ and (name N or name CA or name C or name O or name CB )) or resid 177 through 1 \ 80 or (resid 181 and (name N or name CA or name C or name O or name CB )) or res \ id 182 through 189 or (resid 190 and (name N or name CA or name C or name O or n \ ame CB )) or resid 191 through 192 or (resid 193 and (name N or name CA or name \ C or name O or name CB )) or resid 194 through 197 or (resid 198 and (name N or \ name CA or name C or name O or name CB )) or resid 199 through 200 or (resid 201 \ through 202 and (name N or name CA or name C or name O or name CB )) or resid 2 \ 03 through 209 or (resid 210 through 211 and (name N or name CA or name C or nam \ e O or name CB )) or resid 212 through 222 or (resid 223 and (name N or name CA \ or name C or name O or name CB )) or resid 224 through 234 or (resid 235 and (na \ me N or name CA or name C or name O or name CB )) or resid 236 through 263 or (r \ esid 264 and (name N or name CA or name C or name O or name CB )) or resid 265 t \ hrough 278 or (resid 279 through 281 and (name N or name CA or name C or name O \ or name CB )) or (resid 282 through 284 and (name N or name CA or name C or name \ O or name CB )) or resid 285 through 289 or (resid 290 and (name N or name CA o \ r name C or name O or name CB )) or resid 291 through 325 or (resid 326 and (nam \ e N or name CA or name C or name O or name CB )) or resid 327 through 329 or (re \ sid 330 and (name N or name CA or name C or name O or name CB )) or resid 331 th \ rough 332 or (resid 333 and (name N or name CA or name C or name O or name CB )) \ or resid 334 through 335 or (resid 336 and (name N or name CA or name C or name \ O or name CB )) or resid 337 through 338 or (resid 339 through 342 and (name N \ or name CA or name C or name O or name CB )) or resid 343 through 361 or (resid \ 362 and (name N or name CA or name C or name O or name CB )) or resid 363 throug \ h 385 or (resid 386 through 387 and (name N or name CA or name C or name O or na \ me CB )) or resid 388 through 399 or (resid 400 and (name N or name CA or name C \ or name O or name CB )) or resid 401 through 411 or (resid 412 and (name N or n \ ame CA or name C or name O or name CB )) or resid 413 through 422 or (resid 423 \ and (name N or name CA or name C or name O or name CB )) or resid 424 through 47 \ 3 or (resid 474 and (name N or name CA or name C or name O or name CB )) or resi \ d 475 through 499 or (resid 500 and (name N or name CA or name C or name O or na \ me CB )) or resid 501 through 506 or (resid 507 through 508 and (name N or name \ CA or name C or name O or name CB )) or resid 509 through 510 or (resid 511 thro \ ugh 512 and (name N or name CA or name C or name O or name CB )) or resid 513 th \ rough 517 or (resid 518 and (name N or name CA or name C or name O or name CB )) \ or resid 519 through 542 or (resid 543 through 544 and (name N or name CA or na \ me C or name O or name CB )) or resid 545 or (resid 546 and (name N or name CA o \ r name C or name O or name CB )) or resid 547 through 567 or (resid 568 and (nam \ e N or name CA or name C or name O or name CB )) or resid 569 or (resid 570 and \ (name N or name CA or name C or name O or name CB )) or resid 571 through 576 or \ (resid 577 and (name N or name CA or name C or name O or name CB )) or resid 57 \ 8 through 583 or (resid 584 and (name N or name CA or name C or name O or name C \ B )) or resid 585 through 628 or (resid 629 and (name N or name CA or name C or \ name O or name CB )) or resid 630 through 635 or (resid 636 and (name N or name \ CA or name C or name O or name CB )) or resid 637 through 655 or (resid 656 and \ (name N or name CA or name C or name O or name CB )) or resid 657 through 660)) selection = (chain 'N' and (resid 27 through 98 or (resid 99 and (name N or name CA or name \ C or name O or name CB )) or resid 100 through 135 or (resid 136 and (name N or \ name CA or name C or name O or name CB )) or resid 137 through 148 or (resid 149 \ through 150 and (name N or name CA or name C or name O or name CB )) or resid 1 \ 51 through 154 or (resid 155 through 158 and (name N or name CA or name C or nam \ e O or name CB )) or resid 159 through 162 or (resid 163 and (name N or name CA \ or name C or name O or name CB )) or resid 164 through 172 or (resid 173 and (na \ me N or name CA or name C or name O or name CB )) or resid 174 through 210 or (r \ esid 211 and (name N or name CA or name C or name O or name CB )) or resid 212 t \ hrough 213 or (resid 214 and (name N or name CA or name C or name O or name CB ) \ ) or resid 215 through 219 or (resid 220 through 223 and (name N or name CA or n \ ame C or name O or name CB )) or resid 224 through 239 or (resid 240 and (name N \ or name CA or name C or name O or name CB )) or resid 241 through 244 or resid \ 254 through 259 or (resid 260 and (name N or name CA or name C or name O or name \ CB )) or resid 261 through 287 or (resid 288 through 290 and (name N or name CA \ or name C or name O or name CB )) or resid 291 through 293 or (resid 294 and (n \ ame N or name CA or name C or name O or name CB )) or resid 295 through 298 or ( \ resid 299 and (name N or name CA or name C or name O or name CB )) or resid 300 \ through 303 or (resid 304 through 309 and (name N or name CA or name C or name O \ or name CB )) or resid 310 through 313 or (resid 314 and (name N or name CA or \ name C or name O or name CB )) or resid 315 through 348 or (resid 349 through 35 \ 3 and (name N or name CA or name C or name O or name CB )) or resid 354 or (resi \ d 355 through 357 and (name N or name CA or name C or name O or name CB )) or re \ sid 358 through 430 or (resid 431 through 432 and (name N or name CA or name C o \ r name O or name CB )) or resid 433 through 495 or (resid 496 through 497 and (n \ ame N or name CA or name C or name O or name CB )) or resid 498 through 521 or ( \ resid 522 through 528 and (name N or name CA or name C or name O or name CB )) o \ r (resid 529 through 535 and (name N or name CA or name C or name O or name CB ) \ ) or resid 536 through 549 or (resid 550 and (name N or name CA or name C or nam \ e O or name CB )) or resid 551 or (resid 552 and (name N or name CA or name C or \ name O or name CB )) or resid 553 through 565 or (resid 566 through 568 and (na \ me N or name CA or name C or name O or name CB )) or resid 569 through 571 or (r \ esid 572 and (name N or name CA or name C or name O or name CB )) or resid 573 t \ hrough 574 or (resid 575 and (name N or name CA or name C or name O or name CB ) \ ) or resid 576 through 593 or (resid 594 and (name N or name CA or name C or nam \ e O or name CB )) or resid 595 through 607 or (resid 608 and (name N or name CA \ or name C or name O or name CB )) or resid 609 through 614 or (resid 615 and (na \ me N or name CA or name C or name O or name CB )) or resid 616 or (resid 617 and \ (name N or name CA or name C or name O or name CB )) or resid 618 through 621 o \ r (resid 622 and (name N or name CA or name C or name O or name CB )) or resid 6 \ 23 through 648 or (resid 649 and (name N or name CA or name C or name O or name \ CB )) or resid 650 through 660)) selection = (chain 'V' and (resid 27 through 28 or (resid 29 through 37 and (name N or name \ CA or name C or name O or name CB )) or resid 38 through 40 or (resid 41 through \ 49 and (name N or name CA or name C or name O or name CB )) or (resid 50 throug \ h 54 and (name N or name CA or name C or name O or name CB )) or (resid 55 and ( \ name N or name CA or name C or name O )) or (resid 56 through 64 and (name N or \ name CA or name C or name O or name CB )) or resid 65 through 81 or (resid 82 th \ rough 84 and (name N or name CA or name C or name O or name CB )) or resid 85 th \ rough 94 or (resid 95 and (name N or name CA or name C or name O or name CB )) o \ r resid 96 through 101 or (resid 102 and (name N or name CA or name C or name O \ or name CB )) or resid 103 through 155 or (resid 156 through 158 and (name N or \ name CA or name C or name O or name CB )) or resid 159 through 175 or (resid 176 \ and (name N or name CA or name C or name O or name CB )) or resid 177 through 1 \ 80 or (resid 181 and (name N or name CA or name C or name O or name CB )) or res \ id 182 through 189 or (resid 190 and (name N or name CA or name C or name O or n \ ame CB )) or resid 191 through 192 or (resid 193 and (name N or name CA or name \ C or name O or name CB )) or resid 194 through 197 or (resid 198 and (name N or \ name CA or name C or name O or name CB )) or resid 199 through 200 or (resid 201 \ through 202 and (name N or name CA or name C or name O or name CB )) or resid 2 \ 03 through 209 or (resid 210 through 211 and (name N or name CA or name C or nam \ e O or name CB )) or resid 212 through 222 or (resid 223 and (name N or name CA \ or name C or name O or name CB )) or resid 224 through 234 or (resid 235 and (na \ me N or name CA or name C or name O or name CB )) or resid 236 through 263 or (r \ esid 264 and (name N or name CA or name C or name O or name CB )) or resid 265 t \ hrough 278 or (resid 279 through 281 and (name N or name CA or name C or name O \ or name CB )) or (resid 282 through 284 and (name N or name CA or name C or name \ O or name CB )) or resid 285 through 289 or (resid 290 and (name N or name CA o \ r name C or name O or name CB )) or resid 291 through 325 or (resid 326 and (nam \ e N or name CA or name C or name O or name CB )) or resid 327 through 329 or (re \ sid 330 and (name N or name CA or name C or name O or name CB )) or resid 331 th \ rough 332 or (resid 333 and (name N or name CA or name C or name O or name CB )) \ or resid 334 through 335 or (resid 336 and (name N or name CA or name C or name \ O or name CB )) or resid 337 through 338 or (resid 339 through 342 and (name N \ or name CA or name C or name O or name CB )) or resid 343 through 361 or (resid \ 362 and (name N or name CA or name C or name O or name CB )) or resid 363 throug \ h 385 or (resid 386 through 387 and (name N or name CA or name C or name O or na \ me CB )) or resid 388 through 399 or (resid 400 and (name N or name CA or name C \ or name O or name CB )) or resid 401 through 411 or (resid 412 and (name N or n \ ame CA or name C or name O or name CB )) or resid 413 through 422 or (resid 423 \ and (name N or name CA or name C or name O or name CB )) or resid 424 through 47 \ 3 or (resid 474 and (name N or name CA or name C or name O or name CB )) or resi \ d 475 through 499 or (resid 500 and (name N or name CA or name C or name O or na \ me CB )) or resid 501 through 506 or (resid 507 through 508 and (name N or name \ CA or name C or name O or name CB )) or resid 509 through 510 or (resid 511 thro \ ugh 512 and (name N or name CA or name C or name O or name CB )) or resid 513 th \ rough 517 or (resid 518 and (name N or name CA or name C or name O or name CB )) \ or resid 519 through 542 or (resid 543 through 544 and (name N or name CA or na \ me C or name O or name CB )) or resid 545 or (resid 546 and (name N or name CA o \ r name C or name O or name CB )) or resid 547 through 567 or (resid 568 and (nam \ e N or name CA or name C or name O or name CB )) or resid 569 or (resid 570 and \ (name N or name CA or name C or name O or name CB )) or resid 571 through 576 or \ (resid 577 and (name N or name CA or name C or name O or name CB )) or resid 57 \ 8 through 583 or (resid 584 and (name N or name CA or name C or name O or name C \ B )) or resid 585 through 628 or (resid 629 and (name N or name CA or name C or \ name O or name CB )) or resid 630 through 635 or (resid 636 and (name N or name \ CA or name C or name O or name CB )) or resid 637 through 655 or (resid 656 and \ (name N or name CA or name C or name O or name CB )) or resid 657 through 660)) selection = (chain 'W' and (resid 27 through 98 or (resid 99 and (name N or name CA or name \ C or name O or name CB )) or resid 100 through 135 or (resid 136 and (name N or \ name CA or name C or name O or name CB )) or resid 137 through 148 or (resid 149 \ through 150 and (name N or name CA or name C or name O or name CB )) or resid 1 \ 51 through 154 or (resid 155 through 158 and (name N or name CA or name C or nam \ e O or name CB )) or resid 159 through 162 or (resid 163 and (name N or name CA \ or name C or name O or name CB )) or resid 164 through 172 or (resid 173 and (na \ me N or name CA or name C or name O or name CB )) or resid 174 through 210 or (r \ esid 211 and (name N or name CA or name C or name O or name CB )) or resid 212 t \ hrough 213 or (resid 214 and (name N or name CA or name C or name O or name CB ) \ ) or resid 215 through 219 or (resid 220 through 223 and (name N or name CA or n \ ame C or name O or name CB )) or resid 224 through 239 or (resid 240 and (name N \ or name CA or name C or name O or name CB )) or resid 241 through 244 or resid \ 254 through 259 or (resid 260 and (name N or name CA or name C or name O or name \ CB )) or resid 261 through 287 or (resid 288 through 290 and (name N or name CA \ or name C or name O or name CB )) or resid 291 through 293 or (resid 294 and (n \ ame N or name CA or name C or name O or name CB )) or resid 295 through 298 or ( \ resid 299 and (name N or name CA or name C or name O or name CB )) or resid 300 \ through 303 or (resid 304 through 309 and (name N or name CA or name C or name O \ or name CB )) or resid 310 through 313 or (resid 314 and (name N or name CA or \ name C or name O or name CB )) or resid 315 through 348 or (resid 349 through 35 \ 3 and (name N or name CA or name C or name O or name CB )) or resid 354 or (resi \ d 355 through 357 and (name N or name CA or name C or name O or name CB )) or re \ sid 358 through 430 or (resid 431 through 432 and (name N or name CA or name C o \ r name O or name CB )) or resid 433 through 495 or (resid 496 through 497 and (n \ ame N or name CA or name C or name O or name CB )) or resid 498 through 521 or ( \ resid 522 through 528 and (name N or name CA or name C or name O or name CB )) o \ r (resid 529 through 535 and (name N or name CA or name C or name O or name CB ) \ ) or resid 536 through 549 or (resid 550 and (name N or name CA or name C or nam \ e O or name CB )) or resid 551 or (resid 552 and (name N or name CA or name C or \ name O or name CB )) or resid 553 through 565 or (resid 566 through 568 and (na \ me N or name CA or name C or name O or name CB )) or resid 569 through 571 or (r \ esid 572 and (name N or name CA or name C or name O or name CB )) or resid 573 t \ hrough 574 or (resid 575 and (name N or name CA or name C or name O or name CB ) \ ) or resid 576 through 593 or (resid 594 and (name N or name CA or name C or nam \ e O or name CB )) or resid 595 through 607 or (resid 608 and (name N or name CA \ or name C or name O or name CB )) or resid 609 through 614 or (resid 615 and (na \ me N or name CA or name C or name O or name CB )) or resid 616 or (resid 617 and \ (name N or name CA or name C or name O or name CB )) or resid 618 through 621 o \ r (resid 622 and (name N or name CA or name C or name O or name CB )) or resid 6 \ 23 through 648 or (resid 649 and (name N or name CA or name C or name O or name \ CB )) or resid 650 through 660)) selection = (chain 'd' and (resid 27 through 28 or (resid 29 through 37 and (name N or name \ CA or name C or name O or name CB )) or resid 38 through 40 or (resid 41 through \ 49 and (name N or name CA or name C or name O or name CB )) or (resid 50 throug \ h 54 and (name N or name CA or name C or name O or name CB )) or (resid 55 and ( \ name N or name CA or name C or name O )) or (resid 56 through 64 and (name N or \ name CA or name C or name O or name CB )) or resid 65 through 81 or (resid 82 th \ rough 84 and (name N or name CA or name C or name O or name CB )) or resid 85 th \ rough 94 or (resid 95 and (name N or name CA or name C or name O or name CB )) o \ r resid 96 through 101 or (resid 102 and (name N or name CA or name C or name O \ or name CB )) or resid 103 through 155 or (resid 156 through 158 and (name N or \ name CA or name C or name O or name CB )) or resid 159 through 175 or (resid 176 \ and (name N or name CA or name C or name O or name CB )) or resid 177 through 1 \ 80 or (resid 181 and (name N or name CA or name C or name O or name CB )) or res \ id 182 through 189 or (resid 190 and (name N or name CA or name C or name O or n \ ame CB )) or resid 191 through 192 or (resid 193 and (name N or name CA or name \ C or name O or name CB )) or resid 194 through 197 or (resid 198 and (name N or \ name CA or name C or name O or name CB )) or resid 199 through 200 or (resid 201 \ through 202 and (name N or name CA or name C or name O or name CB )) or resid 2 \ 03 through 209 or (resid 210 through 211 and (name N or name CA or name C or nam \ e O or name CB )) or resid 212 through 222 or (resid 223 and (name N or name CA \ or name C or name O or name CB )) or resid 224 through 234 or (resid 235 and (na \ me N or name CA or name C or name O or name CB )) or resid 236 through 263 or (r \ esid 264 and (name N or name CA or name C or name O or name CB )) or resid 265 t \ hrough 278 or (resid 279 through 281 and (name N or name CA or name C or name O \ or name CB )) or (resid 282 through 284 and (name N or name CA or name C or name \ O or name CB )) or resid 285 through 289 or (resid 290 and (name N or name CA o \ r name C or name O or name CB )) or resid 291 through 325 or (resid 326 and (nam \ e N or name CA or name C or name O or name CB )) or resid 327 through 329 or (re \ sid 330 and (name N or name CA or name C or name O or name CB )) or resid 331 th \ rough 332 or (resid 333 and (name N or name CA or name C or name O or name CB )) \ or resid 334 through 335 or (resid 336 and (name N or name CA or name C or name \ O or name CB )) or resid 337 through 338 or (resid 339 through 342 and (name N \ or name CA or name C or name O or name CB )) or resid 343 through 361 or (resid \ 362 and (name N or name CA or name C or name O or name CB )) or resid 363 throug \ h 385 or (resid 386 through 387 and (name N or name CA or name C or name O or na \ me CB )) or resid 388 through 399 or (resid 400 and (name N or name CA or name C \ or name O or name CB )) or resid 401 through 411 or (resid 412 and (name N or n \ ame CA or name C or name O or name CB )) or resid 413 through 422 or (resid 423 \ and (name N or name CA or name C or name O or name CB )) or resid 424 through 47 \ 3 or (resid 474 and (name N or name CA or name C or name O or name CB )) or resi \ d 475 through 499 or (resid 500 and (name N or name CA or name C or name O or na \ me CB )) or resid 501 through 506 or (resid 507 through 508 and (name N or name \ CA or name C or name O or name CB )) or resid 509 through 510 or (resid 511 thro \ ugh 512 and (name N or name CA or name C or name O or name CB )) or resid 513 th \ rough 517 or (resid 518 and (name N or name CA or name C or name O or name CB )) \ or resid 519 through 542 or (resid 543 through 544 and (name N or name CA or na \ me C or name O or name CB )) or resid 545 or (resid 546 and (name N or name CA o \ r name C or name O or name CB )) or resid 547 through 567 or (resid 568 and (nam \ e N or name CA or name C or name O or name CB )) or resid 569 or (resid 570 and \ (name N or name CA or name C or name O or name CB )) or resid 571 through 576 or \ (resid 577 and (name N or name CA or name C or name O or name CB )) or resid 57 \ 8 through 583 or (resid 584 and (name N or name CA or name C or name O or name C \ B )) or resid 585 through 628 or (resid 629 and (name N or name CA or name C or \ name O or name CB )) or resid 630 through 635 or (resid 636 and (name N or name \ CA or name C or name O or name CB )) or resid 637 through 655 or (resid 656 and \ (name N or name CA or name C or name O or name CB )) or resid 657 through 660)) selection = (chain 'e' and (resid 27 through 98 or (resid 99 and (name N or name CA or name \ C or name O or name CB )) or resid 100 through 135 or (resid 136 and (name N or \ name CA or name C or name O or name CB )) or resid 137 through 148 or (resid 149 \ through 150 and (name N or name CA or name C or name O or name CB )) or resid 1 \ 51 through 154 or (resid 155 through 158 and (name N or name CA or name C or nam \ e O or name CB )) or resid 159 through 162 or (resid 163 and (name N or name CA \ or name C or name O or name CB )) or resid 164 through 172 or (resid 173 and (na \ me N or name CA or name C or name O or name CB )) or resid 174 through 210 or (r \ esid 211 and (name N or name CA or name C or name O or name CB )) or resid 212 t \ hrough 213 or (resid 214 and (name N or name CA or name C or name O or name CB ) \ ) or resid 215 through 219 or (resid 220 through 223 and (name N or name CA or n \ ame C or name O or name CB )) or resid 224 through 239 or (resid 240 and (name N \ or name CA or name C or name O or name CB )) or resid 241 through 244 or resid \ 254 through 259 or (resid 260 and (name N or name CA or name C or name O or name \ CB )) or resid 261 through 287 or (resid 288 through 290 and (name N or name CA \ or name C or name O or name CB )) or resid 291 through 293 or (resid 294 and (n \ ame N or name CA or name C or name O or name CB )) or resid 295 through 298 or ( \ resid 299 and (name N or name CA or name C or name O or name CB )) or resid 300 \ through 303 or (resid 304 through 309 and (name N or name CA or name C or name O \ or name CB )) or resid 310 through 313 or (resid 314 and (name N or name CA or \ name C or name O or name CB )) or resid 315 through 348 or (resid 349 through 35 \ 3 and (name N or name CA or name C or name O or name CB )) or resid 354 or (resi \ d 355 through 357 and (name N or name CA or name C or name O or name CB )) or re \ sid 358 through 430 or (resid 431 through 432 and (name N or name CA or name C o \ r name O or name CB )) or resid 433 through 495 or (resid 496 through 497 and (n \ ame N or name CA or name C or name O or name CB )) or resid 498 through 521 or ( \ resid 522 through 528 and (name N or name CA or name C or name O or name CB )) o \ r (resid 529 through 535 and (name N or name CA or name C or name O or name CB ) \ ) or resid 536 through 549 or (resid 550 and (name N or name CA or name C or nam \ e O or name CB )) or resid 551 or (resid 552 and (name N or name CA or name C or \ name O or name CB )) or resid 553 through 565 or (resid 566 through 568 and (na \ me N or name CA or name C or name O or name CB )) or resid 569 through 571 or (r \ esid 572 and (name N or name CA or name C or name O or name CB )) or resid 573 t \ hrough 574 or (resid 575 and (name N or name CA or name C or name O or name CB ) \ ) or resid 576 through 593 or (resid 594 and (name N or name CA or name C or nam \ e O or name CB )) or resid 595 through 607 or (resid 608 and (name N or name CA \ or name C or name O or name CB )) or resid 609 through 614 or (resid 615 and (na \ me N or name CA or name C or name O or name CB )) or resid 616 or (resid 617 and \ (name N or name CA or name C or name O or name CB )) or resid 618 through 621 o \ r (resid 622 and (name N or name CA or name C or name O or name CB )) or resid 6 \ 23 through 648 or (resid 649 and (name N or name CA or name C or name O or name \ CB )) or resid 650 through 660)) selection = (chain 'm' and (resid 27 through 28 or (resid 29 through 37 and (name N or name \ CA or name C or name O or name CB )) or resid 38 through 40 or (resid 41 through \ 49 and (name N or name CA or name C or name O or name CB )) or (resid 50 throug \ h 54 and (name N or name CA or name C or name O or name CB )) or (resid 55 and ( \ name N or name CA or name C or name O )) or (resid 56 through 64 and (name N or \ name CA or name C or name O or name CB )) or resid 65 through 81 or (resid 82 th \ rough 84 and (name N or name CA or name C or name O or name CB )) or resid 85 th \ rough 94 or (resid 95 and (name N or name CA or name C or name O or name CB )) o \ r resid 96 through 101 or (resid 102 and (name N or name CA or name C or name O \ or name CB )) or resid 103 through 155 or (resid 156 through 158 and (name N or \ name CA or name C or name O or name CB )) or resid 159 through 175 or (resid 176 \ and (name N or name CA or name C or name O or name CB )) or resid 177 through 1 \ 80 or (resid 181 and (name N or name CA or name C or name O or name CB )) or res \ id 182 through 189 or (resid 190 and (name N or name CA or name C or name O or n \ ame CB )) or resid 191 through 192 or (resid 193 and (name N or name CA or name \ C or name O or name CB )) or resid 194 through 197 or (resid 198 and (name N or \ name CA or name C or name O or name CB )) or resid 199 through 200 or (resid 201 \ through 202 and (name N or name CA or name C or name O or name CB )) or resid 2 \ 03 through 209 or (resid 210 through 211 and (name N or name CA or name C or nam \ e O or name CB )) or resid 212 through 222 or (resid 223 and (name N or name CA \ or name C or name O or name CB )) or resid 224 through 234 or (resid 235 and (na \ me N or name CA or name C or name O or name CB )) or resid 236 through 263 or (r \ esid 264 and (name N or name CA or name C or name O or name CB )) or resid 265 t \ hrough 278 or (resid 279 through 281 and (name N or name CA or name C or name O \ or name CB )) or (resid 282 through 284 and (name N or name CA or name C or name \ O or name CB )) or resid 285 through 289 or (resid 290 and (name N or name CA o \ r name C or name O or name CB )) or resid 291 through 325 or (resid 326 and (nam \ e N or name CA or name C or name O or name CB )) or resid 327 through 329 or (re \ sid 330 and (name N or name CA or name C or name O or name CB )) or resid 331 th \ rough 332 or (resid 333 and (name N or name CA or name C or name O or name CB )) \ or resid 334 through 335 or (resid 336 and (name N or name CA or name C or name \ O or name CB )) or resid 337 through 338 or (resid 339 through 342 and (name N \ or name CA or name C or name O or name CB )) or resid 343 through 361 or (resid \ 362 and (name N or name CA or name C or name O or name CB )) or resid 363 throug \ h 385 or (resid 386 through 387 and (name N or name CA or name C or name O or na \ me CB )) or resid 388 through 399 or (resid 400 and (name N or name CA or name C \ or name O or name CB )) or resid 401 through 411 or (resid 412 and (name N or n \ ame CA or name C or name O or name CB )) or resid 413 through 422 or (resid 423 \ and (name N or name CA or name C or name O or name CB )) or resid 424 through 47 \ 3 or (resid 474 and (name N or name CA or name C or name O or name CB )) or resi \ d 475 through 499 or (resid 500 and (name N or name CA or name C or name O or na \ me CB )) or resid 501 through 506 or (resid 507 through 508 and (name N or name \ CA or name C or name O or name CB )) or resid 509 through 510 or (resid 511 thro \ ugh 512 and (name N or name CA or name C or name O or name CB )) or resid 513 th \ rough 517 or (resid 518 and (name N or name CA or name C or name O or name CB )) \ or resid 519 through 542 or (resid 543 through 544 and (name N or name CA or na \ me C or name O or name CB )) or resid 545 or (resid 546 and (name N or name CA o \ r name C or name O or name CB )) or resid 547 through 567 or (resid 568 and (nam \ e N or name CA or name C or name O or name CB )) or resid 569 or (resid 570 and \ (name N or name CA or name C or name O or name CB )) or resid 571 through 576 or \ (resid 577 and (name N or name CA or name C or name O or name CB )) or resid 57 \ 8 through 583 or (resid 584 and (name N or name CA or name C or name O or name C \ B )) or resid 585 through 628 or (resid 629 and (name N or name CA or name C or \ name O or name CB )) or resid 630 through 635 or (resid 636 and (name N or name \ CA or name C or name O or name CB )) or resid 637 through 655 or (resid 656 and \ (name N or name CA or name C or name O or name CB )) or resid 657 through 660)) selection = (chain 'n' and (resid 27 through 98 or (resid 99 and (name N or name CA or name \ C or name O or name CB )) or resid 100 through 135 or (resid 136 and (name N or \ name CA or name C or name O or name CB )) or resid 137 through 148 or (resid 149 \ through 150 and (name N or name CA or name C or name O or name CB )) or resid 1 \ 51 through 154 or (resid 155 through 158 and (name N or name CA or name C or nam \ e O or name CB )) or resid 159 through 162 or (resid 163 and (name N or name CA \ or name C or name O or name CB )) or resid 164 through 172 or (resid 173 and (na \ me N or name CA or name C or name O or name CB )) or resid 174 through 210 or (r \ esid 211 and (name N or name CA or name C or name O or name CB )) or resid 212 t \ hrough 213 or (resid 214 and (name N or name CA or name C or name O or name CB ) \ ) or resid 215 through 219 or (resid 220 through 223 and (name N or name CA or n \ ame C or name O or name CB )) or resid 224 through 239 or (resid 240 and (name N \ or name CA or name C or name O or name CB )) or resid 241 through 244 or resid \ 254 through 259 or (resid 260 and (name N or name CA or name C or name O or name \ CB )) or resid 261 through 287 or (resid 288 through 290 and (name N or name CA \ or name C or name O or name CB )) or resid 291 through 293 or (resid 294 and (n \ ame N or name CA or name C or name O or name CB )) or resid 295 through 298 or ( \ resid 299 and (name N or name CA or name C or name O or name CB )) or resid 300 \ through 303 or (resid 304 through 309 and (name N or name CA or name C or name O \ or name CB )) or resid 310 through 313 or (resid 314 and (name N or name CA or \ name C or name O or name CB )) or resid 315 through 348 or (resid 349 through 35 \ 3 and (name N or name CA or name C or name O or name CB )) or resid 354 or (resi \ d 355 through 357 and (name N or name CA or name C or name O or name CB )) or re \ sid 358 through 430 or (resid 431 through 432 and (name N or name CA or name C o \ r name O or name CB )) or resid 433 through 495 or (resid 496 through 497 and (n \ ame N or name CA or name C or name O or name CB )) or resid 498 through 521 or ( \ resid 522 through 528 and (name N or name CA or name C or name O or name CB )) o \ r (resid 529 through 535 and (name N or name CA or name C or name O or name CB ) \ ) or resid 536 through 549 or (resid 550 and (name N or name CA or name C or nam \ e O or name CB )) or resid 551 or (resid 552 and (name N or name CA or name C or \ name O or name CB )) or resid 553 through 565 or (resid 566 through 568 and (na \ me N or name CA or name C or name O or name CB )) or resid 569 through 571 or (r \ esid 572 and (name N or name CA or name C or name O or name CB )) or resid 573 t \ hrough 574 or (resid 575 and (name N or name CA or name C or name O or name CB ) \ ) or resid 576 through 593 or (resid 594 and (name N or name CA or name C or nam \ e O or name CB )) or resid 595 through 607 or (resid 608 and (name N or name CA \ or name C or name O or name CB )) or resid 609 through 614 or (resid 615 and (na \ me N or name CA or name C or name O or name CB )) or resid 616 or (resid 617 and \ (name N or name CA or name C or name O or name CB )) or resid 618 through 621 o \ r (resid 622 and (name N or name CA or name C or name O or name CB )) or resid 6 \ 23 through 648 or (resid 649 and (name N or name CA or name C or name O or name \ CB )) or resid 650 through 660)) } ncs_group { reference = chain '6' selection = chain 'F' selection = chain 'O' selection = chain 'X' selection = chain 'f' selection = chain 'o' } 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: 4 Type Number sf(0) Gaussians S 438 5.16 5 C 108342 2.51 5 N 29820 2.21 5 O 33072 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 group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 9.310 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.150 Extract box with map and model: 51.750 Check model and map are aligned: 1.640 Convert atoms to be neutral: 0.950 Process input model: 321.350 Find NCS groups from input model: 9.750 Set up NCS constraints: 1.270 Set refine NCS operators: 0.000 Set scattering table: 0.060 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.090 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 398.350 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6591 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 0.081 174960 Z= 0.445 Angle : 1.190 13.154 239778 Z= 0.689 Chirality : 0.061 0.403 28038 Planarity : 0.006 0.069 31842 Dihedral : 10.994 83.794 55572 Min Nonbonded Distance : 0.951 Molprobity Statistics. All-atom Clashscore : 40.58 Ramachandran Plot: Outliers : 3.56 % Allowed : 19.58 % Favored : 76.86 % Rotamer Outliers : 0.75 % Cbeta Deviations : 0.05 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 2.43 % Twisted General : 1.26 % 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: -5.39 (0.04), residues: 24978 helix: -4.18 (0.05), residues: 3078 sheet: -2.94 (0.08), residues: 2928 loop : -3.94 (0.03), residues: 18972 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 49956 Ramachandran restraints generated. 24978 Oldfield, 0 Emsley, 24978 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 49956 Ramachandran restraints generated. 24978 Oldfield, 0 Emsley, 24978 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 5280 residues out of total 21888 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 102 poor density : 5178 time to evaluate : 13.259 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 102 outliers final: 58 residues processed: 5238 average time/residue: 1.2744 time to fit residues: 11872.6682 Evaluate side-chains 3374 residues out of total 21888 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 58 poor density : 3316 time to evaluate : 13.159 Switching outliers to nearest non-outliers revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 58 outliers final: 6 residues processed: 58 average time/residue: 1.2024 time to fit residues: 142.6154 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 2502 random chunks: chunk 2112 optimal weight: 5.9990 chunk 1896 optimal weight: 2.9990 chunk 1052 optimal weight: 2.9990 chunk 647 optimal weight: 2.9990 chunk 1279 optimal weight: 9.9990 chunk 1013 optimal weight: 2.9990 chunk 1961 optimal weight: 0.8980 chunk 758 optimal weight: 5.9990 chunk 1192 optimal weight: 40.0000 chunk 1459 optimal weight: 0.6980 chunk 2272 optimal weight: 1.9990 overall best weight: 1.9186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 19 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 174 HIS A 188 ASN ** A 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 484 HIS A 504 GLN ** A 682 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 684 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 693 GLN ** A 712 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 815 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 205 ASN ** B 266 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 305 HIS ** C 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 201 ASN C 232 GLN D 32 ASN D 91 GLN ** D 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 107 GLN E 119 ASN E 196 GLN E 276 ASN E 294 ASN E 473 HIS ** E 503 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 582 ASN E 605 ASN F 103 ASN ** F 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 168 GLN F 182 ASN ** J 19 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 174 HIS J 188 ASN ** J 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 484 HIS J 504 GLN ** J 684 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 685 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 693 GLN ** J 979 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 205 ASN K 233 GLN ** K 266 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 305 HIS ** L 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 115 ASN L 201 ASN L 232 GLN ** L 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 336 GLN M 419 ASN ** N 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 107 GLN N 119 ASN N 276 ASN ** N 388 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 473 HIS ** N 503 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 582 ASN N 605 ASN O 77 ASN O 103 ASN ** O 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 182 ASN ** S 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 428 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 484 HIS S 682 GLN ** S 684 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 693 GLN ** S 699 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 712 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 205 ASN T 233 GLN ** T 266 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 52 ASN ** U 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 232 GLN V 68 GLN V 91 GLN V 121 ASN ** V 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 419 ASN ** V 490 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 119 ASN W 216 HIS W 294 ASN ** W 303 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 473 HIS ** W 503 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 582 ASN W 605 ASN X 108 GLN ** X 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 174 HIS 1 188 ASN ** 1 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 484 HIS 1 504 GLN ** 1 682 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 684 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 693 GLN ** 1 712 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 815 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 205 ASN ** 2 266 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 305 HIS ** 3 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 201 ASN 3 232 GLN 4 32 ASN 4 91 GLN ** 4 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 107 GLN 5 119 ASN 5 196 GLN 5 276 ASN 5 294 ASN 5 473 HIS ** 5 503 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 582 ASN 5 605 ASN 6 103 ASN ** 6 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 168 GLN 6 182 ASN ** a 19 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 188 ASN ** a 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 484 HIS a 504 GLN ** a 684 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 685 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 693 GLN ** a 979 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 205 ASN b 233 GLN ** b 266 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 305 HIS ** c 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 115 ASN c 201 ASN c 232 GLN ** c 233 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 336 GLN d 419 ASN ** e 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 107 GLN e 119 ASN e 276 ASN ** e 388 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 473 HIS ** e 503 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 582 ASN e 605 ASN f 77 ASN f 103 ASN ** f 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 182 ASN ** j 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 188 ASN ** j 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 428 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 484 HIS j 682 GLN ** j 684 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 693 GLN ** j 699 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 712 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 205 ASN k 233 GLN ** k 266 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 52 ASN ** l 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 232 GLN m 68 GLN m 91 GLN ** m 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 419 ASN ** m 490 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 119 ASN n 216 HIS n 294 ASN ** n 303 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 473 HIS ** n 503 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 582 ASN n 605 ASN o 108 GLN ** o 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 123 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6703 moved from start: 0.2829 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.007 0.085 174960 Z= 0.460 Angle : 1.024 12.329 239778 Z= 0.547 Chirality : 0.057 0.324 28038 Planarity : 0.007 0.141 31842 Dihedral : 8.601 48.171 26820 Min Nonbonded Distance : 1.956 Molprobity Statistics. All-atom Clashscore : 23.10 Ramachandran Plot: Outliers : 2.42 % Allowed : 18.54 % Favored : 79.05 % Rotamer Outliers : 5.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.46 % Twisted General : 0.44 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.93 (0.04), residues: 24978 helix: -2.87 (0.07), residues: 3360 sheet: -2.92 (0.09), residues: 2574 loop : -3.74 (0.04), residues: 19044 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 49956 Ramachandran restraints generated. 24978 Oldfield, 0 Emsley, 24978 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 49956 Ramachandran restraints generated. 24978 Oldfield, 0 Emsley, 24978 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4377 residues out of total 21888 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 748 poor density : 3629 time to evaluate : 20.738 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 748 outliers final: 470 residues processed: 4068 average time/residue: 1.2443 time to fit residues: 9201.1485 Evaluate side-chains 3557 residues out of total 21888 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 470 poor density : 3087 time to evaluate : 14.292 Switching outliers to nearest non-outliers outliers start: 470 outliers final: 0 residues processed: 470 average time/residue: 1.1283 time to fit residues: 1024.2545 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 2502 random chunks: chunk 1262 optimal weight: 0.8980 chunk 705 optimal weight: 3.9990 chunk 1891 optimal weight: 0.7980 chunk 1547 optimal weight: 2.9990 chunk 626 optimal weight: 0.9980 chunk 2276 optimal weight: 0.9990 chunk 2458 optimal weight: 4.9990 chunk 2027 optimal weight: 30.0000 chunk 2257 optimal weight: 5.9990 chunk 775 optimal weight: 50.0000 chunk 1826 optimal weight: 0.9990 overall best weight: 0.9384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 419 ASN A 433 ASN ** A 682 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 684 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 712 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 814 HIS ** B 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 32 ASN D 121 ASN ** D 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 107 GLN E 119 ASN E 196 GLN ** E 503 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 582 ASN F 103 ASN ** F 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 419 ASN ** J 684 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 685 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 693 GLN J 712 ASN ** K 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 266 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 281 ASN ** N 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 107 GLN ** N 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 582 ASN O 77 ASN O 103 ASN O 182 ASN ** S 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 419 ASN ** S 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 712 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 814 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 815 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 201 ASN U 232 GLN U 245 ASN V 72 ASN V 276 ASN ** V 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 490 ASN ** W 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 119 ASN W 144 ASN ** W 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 503 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 582 ASN W 605 ASN X 19 ASN ** X 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 419 ASN 1 433 ASN ** 1 682 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 684 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 712 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 814 HIS ** 2 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 32 ASN 4 121 ASN ** 4 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 336 GLN 5 107 GLN 5 119 ASN 5 196 GLN ** 5 503 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 582 ASN 6 103 ASN ** 6 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 419 ASN ** a 684 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 685 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 693 GLN a 712 ASN ** a 979 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 266 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 281 ASN ** e 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 107 GLN ** e 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 582 ASN f 77 ASN f 103 ASN f 182 ASN ** j 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 419 ASN ** j 684 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 712 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 814 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 815 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 201 ASN l 232 GLN l 245 ASN m 72 ASN m 107 GLN m 276 ASN m 281 ASN m 490 ASN ** n 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 119 ASN n 144 ASN ** n 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 503 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 582 ASN n 605 ASN o 19 ASN ** o 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 65 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6652 moved from start: 0.3483 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.004 0.077 174960 Z= 0.288 Angle : 0.901 16.614 239778 Z= 0.475 Chirality : 0.052 0.302 28038 Planarity : 0.006 0.089 31842 Dihedral : 7.614 43.628 26820 Min Nonbonded Distance : 2.062 Molprobity Statistics. All-atom Clashscore : 18.79 Ramachandran Plot: Outliers : 2.28 % Allowed : 19.33 % Favored : 78.39 % Rotamer Outliers : 3.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.46 % Twisted General : 0.27 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.59 (0.05), residues: 24978 helix: -2.22 (0.07), residues: 3492 sheet: -2.80 (0.09), residues: 2448 loop : -3.57 (0.04), residues: 19038 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 49956 Ramachandran restraints generated. 24978 Oldfield, 0 Emsley, 24978 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 49956 Ramachandran restraints generated. 24978 Oldfield, 0 Emsley, 24978 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4082 residues out of total 21888 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 520 poor density : 3562 time to evaluate : 13.318 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 520 outliers final: 258 residues processed: 3878 average time/residue: 1.1966 time to fit residues: 8431.0052 Evaluate side-chains 3370 residues out of total 21888 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 258 poor density : 3112 time to evaluate : 13.230 Switching outliers to nearest non-outliers outliers start: 258 outliers final: 0 residues processed: 258 average time/residue: 1.0712 time to fit residues: 543.1845 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 2502 random chunks: chunk 2248 optimal weight: 4.9990 chunk 1711 optimal weight: 4.9990 chunk 1181 optimal weight: 30.0000 chunk 251 optimal weight: 0.2980 chunk 1086 optimal weight: 2.9990 chunk 1528 optimal weight: 0.8980 chunk 2284 optimal weight: 0.3980 chunk 2418 optimal weight: 50.0000 chunk 1193 optimal weight: 20.0000 chunk 2165 optimal weight: 0.8980 chunk 651 optimal weight: 8.9990 overall best weight: 1.0982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 240 GLN ** A 447 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 682 GLN ** A 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 712 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 815 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 271 GLN D 32 ASN D 68 GLN ** D 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 427 ASN E 119 ASN E 439 GLN ** E 503 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 77 ASN ** F 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 103 ASN ** F 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 684 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 685 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 712 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 814 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 266 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 271 GLN ** M 69 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 427 ASN N 91 GLN ** N 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 255 ASN N 388 GLN ** N 503 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 103 ASN ** S 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 188 ASN ** S 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 433 ASN ** S 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 712 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 814 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 271 GLN ** V 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 427 ASN V 456 ASN W 68 GLN W 72 ASN ** W 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 94 GLN ** W 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 107 GLN W 119 ASN W 255 ASN ** W 503 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 95 GLN 1 240 GLN ** 1 447 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 682 GLN ** 1 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 712 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 815 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 271 GLN 4 32 ASN ** 4 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 427 ASN 5 107 GLN 5 119 ASN 5 196 GLN 5 439 GLN ** 5 503 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 77 ASN ** 6 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 103 ASN ** 6 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 684 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 685 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 712 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 814 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 266 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 271 GLN ** d 69 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 427 ASN e 91 GLN ** e 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 255 ASN e 294 ASN e 388 GLN ** e 503 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 103 ASN ** j 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 433 ASN ** j 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 712 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 814 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 271 GLN m 427 ASN m 456 ASN n 68 GLN n 72 ASN ** n 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 94 GLN ** n 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 107 GLN n 255 ASN ** n 503 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 95 GLN Total number of N/Q/H flips: 56 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6666 moved from start: 0.3911 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.004 0.096 174960 Z= 0.300 Angle : 0.869 13.510 239778 Z= 0.457 Chirality : 0.051 0.325 28038 Planarity : 0.006 0.139 31842 Dihedral : 7.193 43.532 26820 Min Nonbonded Distance : 2.072 Molprobity Statistics. All-atom Clashscore : 18.30 Ramachandran Plot: Outliers : 2.30 % Allowed : 19.49 % Favored : 78.21 % Rotamer Outliers : 4.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.97 % Twisted General : 0.25 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.45 (0.05), residues: 24978 helix: -1.87 (0.08), residues: 3450 sheet: -2.82 (0.09), residues: 2664 loop : -3.50 (0.04), residues: 18864 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 49956 Ramachandran restraints generated. 24978 Oldfield, 0 Emsley, 24978 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 49956 Ramachandran restraints generated. 24978 Oldfield, 0 Emsley, 24978 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3965 residues out of total 21888 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 625 poor density : 3340 time to evaluate : 13.510 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 625 outliers final: 342 residues processed: 3705 average time/residue: 1.1901 time to fit residues: 8026.7742 Evaluate side-chains 3426 residues out of total 21888 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 342 poor density : 3084 time to evaluate : 13.486 Switching outliers to nearest non-outliers outliers start: 342 outliers final: 0 residues processed: 342 average time/residue: 1.0809 time to fit residues: 719.8061 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 2502 random chunks: chunk 2014 optimal weight: 30.0000 chunk 1372 optimal weight: 3.9990 chunk 35 optimal weight: 4.9990 chunk 1800 optimal weight: 4.9990 chunk 997 optimal weight: 2.9990 chunk 2063 optimal weight: 0.0270 chunk 1671 optimal weight: 2.9990 chunk 2 optimal weight: 2.9990 chunk 1234 optimal weight: 8.9990 chunk 2170 optimal weight: 0.7980 chunk 610 optimal weight: 0.0070 overall best weight: 1.3660 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 447 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 815 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 26 ASN B 205 ASN ** C 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 245 ASN ** C 271 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 32 ASN ** D 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 388 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 513 ASN F 90 GLN F 103 ASN ** F 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 433 ASN ** J 684 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 685 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 814 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 979 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 26 ASN ** K 266 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 74 HIS ** L 233 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 69 GLN ** N 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 107 GLN N 294 ASN ** N 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 174 HIS ** S 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 692 ASN S 693 GLN S 814 HIS ** T 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 205 ASN ** U 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 245 ASN V 91 GLN ** V 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 336 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 427 ASN W 68 GLN ** W 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 107 GLN W 196 GLN ** W 503 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 19 ASN X 90 GLN ** 1 447 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 815 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 245 ASN ** 3 271 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 32 ASN 4 68 GLN 4 69 GLN ** 4 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 107 GLN 5 196 GLN ** 5 388 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 490 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 513 ASN 6 90 GLN 6 103 ASN ** 6 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 174 HIS ** a 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 433 ASN ** a 684 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 685 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 692 ASN ** a 814 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 979 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 26 ASN ** b 266 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 74 HIS ** c 233 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 69 GLN ** e 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 107 GLN ** e 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 692 ASN j 693 GLN j 814 HIS ** k 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 205 ASN ** l 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 245 ASN m 91 GLN ** m 336 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 427 ASN n 68 GLN ** n 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 503 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 19 ASN o 90 GLN Total number of N/Q/H flips: 52 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6683 moved from start: 0.4173 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.005 0.118 174960 Z= 0.337 Angle : 0.870 18.103 239778 Z= 0.456 Chirality : 0.052 0.352 28038 Planarity : 0.006 0.151 31842 Dihedral : 7.023 45.093 26820 Min Nonbonded Distance : 2.093 Molprobity Statistics. All-atom Clashscore : 18.52 Ramachandran Plot: Outliers : 2.34 % Allowed : 19.95 % Favored : 77.72 % Rotamer Outliers : 4.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.97 % Twisted General : 0.20 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.37 (0.05), residues: 24978 helix: -1.66 (0.08), residues: 3360 sheet: -2.67 (0.09), residues: 2868 loop : -3.49 (0.04), residues: 18750 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 49956 Ramachandran restraints generated. 24978 Oldfield, 0 Emsley, 24978 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 49956 Ramachandran restraints generated. 24978 Oldfield, 0 Emsley, 24978 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3837 residues out of total 21888 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 559 poor density : 3278 time to evaluate : 14.348 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 559 outliers final: 276 residues processed: 3641 average time/residue: 1.1942 time to fit residues: 7934.0555 Evaluate side-chains 3349 residues out of total 21888 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 276 poor density : 3073 time to evaluate : 13.248 Switching outliers to nearest non-outliers outliers start: 276 outliers final: 0 residues processed: 276 average time/residue: 1.0840 time to fit residues: 583.4289 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 2502 random chunks: chunk 813 optimal weight: 40.0000 chunk 2177 optimal weight: 9.9990 chunk 478 optimal weight: 0.9980 chunk 1419 optimal weight: 0.0980 chunk 597 optimal weight: 4.9990 chunk 2420 optimal weight: 40.0000 chunk 2009 optimal weight: 30.0000 chunk 1120 optimal weight: 2.9990 chunk 201 optimal weight: 0.9980 chunk 800 optimal weight: 9.9990 chunk 1270 optimal weight: 1.9990 overall best weight: 1.4184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 447 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 914 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 26 ASN C 23 ASN ** C 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 271 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 32 ASN ** D 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 281 ASN D 427 ASN ** D 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 196 GLN ** E 490 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 77 ASN ** F 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 103 ASN ** F 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 20 GLN J 240 GLN ** J 684 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 685 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 692 ASN ** J 814 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 979 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 266 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 233 GLN ** M 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 336 GLN ** N 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 107 GLN N 358 GLN ** N 503 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 513 ASN ** O 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 129 ASN ** S 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 26 ASN ** U 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 271 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 276 ASN ** V 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 336 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 427 ASN W 68 GLN ** W 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 216 HIS ** W 503 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 103 ASN ** 1 447 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 914 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 26 ASN 3 23 ASN ** 3 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 271 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 32 ASN ** 4 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 281 ASN 4 427 ASN ** 4 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 490 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 77 ASN ** 6 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 103 ASN ** 6 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 20 GLN a 240 GLN ** a 684 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 685 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 814 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 979 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 266 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 233 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 336 GLN ** e 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 107 GLN e 358 GLN ** e 503 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 513 ASN ** f 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 129 ASN j 240 GLN ** j 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 26 ASN ** l 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 271 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 276 ASN ** m 336 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 427 ASN ** n 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 216 HIS ** n 503 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 103 ASN Total number of N/Q/H flips: 43 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6691 moved from start: 0.4405 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.005 0.107 174960 Z= 0.343 Angle : 0.869 20.365 239778 Z= 0.454 Chirality : 0.052 0.381 28038 Planarity : 0.006 0.148 31842 Dihedral : 6.924 44.228 26820 Min Nonbonded Distance : 2.062 Molprobity Statistics. All-atom Clashscore : 18.42 Ramachandran Plot: Outliers : 2.36 % Allowed : 20.42 % Favored : 77.22 % Rotamer Outliers : 4.17 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.29 % Twisted General : 0.23 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.33 (0.05), residues: 24978 helix: -1.59 (0.08), residues: 3360 sheet: -2.73 (0.09), residues: 2784 loop : -3.45 (0.04), residues: 18834 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 49956 Ramachandran restraints generated. 24978 Oldfield, 0 Emsley, 24978 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 49956 Ramachandran restraints generated. 24978 Oldfield, 0 Emsley, 24978 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3809 residues out of total 21888 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 567 poor density : 3242 time to evaluate : 13.305 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 567 outliers final: 303 residues processed: 3578 average time/residue: 1.2054 time to fit residues: 7856.5845 Evaluate side-chains 3371 residues out of total 21888 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 303 poor density : 3068 time to evaluate : 13.018 Switching outliers to nearest non-outliers outliers start: 303 outliers final: 0 residues processed: 303 average time/residue: 1.0859 time to fit residues: 644.0243 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 2502 random chunks: chunk 2333 optimal weight: 0.1980 chunk 272 optimal weight: 0.6980 chunk 1379 optimal weight: 7.9990 chunk 1767 optimal weight: 9.9990 chunk 1369 optimal weight: 2.9990 chunk 2037 optimal weight: 20.0000 chunk 1351 optimal weight: 0.0980 chunk 2411 optimal weight: 0.0030 chunk 1509 optimal weight: 7.9990 chunk 1470 optimal weight: 2.9990 chunk 1113 optimal weight: 0.4980 overall best weight: 0.2990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 111 GLN ** A 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 914 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 23 ASN ** C 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 271 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 32 ASN ** D 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 69 GLN D 427 ASN ** D 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 388 GLN F 77 ASN F 90 GLN F 103 ASN F 129 ASN J 20 GLN ** J 684 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 685 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 814 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 979 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 205 ASN ** M 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 107 GLN ** O 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 77 ASN O 90 GLN ** S 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 26 ASN ** U 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 232 GLN ** U 271 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 427 ASN ** W 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 107 GLN W 388 GLN ** W 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 111 GLN ** 1 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 914 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 26 ASN 2 205 ASN 3 23 ASN ** 3 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 271 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 32 ASN ** 4 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 427 ASN ** 4 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 77 ASN 6 90 GLN 6 103 ASN 6 129 ASN a 20 GLN ** a 684 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 685 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 814 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 979 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 205 ASN ** b 266 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 233 GLN ** d 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 107 GLN ** f 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 77 ASN f 90 GLN ** j 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 232 GLN ** l 271 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 427 ASN ** n 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 388 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 38 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6601 moved from start: 0.4688 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.139 174960 Z= 0.224 Angle : 0.835 20.234 239778 Z= 0.433 Chirality : 0.050 0.390 28038 Planarity : 0.006 0.148 31842 Dihedral : 6.549 43.185 26820 Min Nonbonded Distance : 2.077 Molprobity Statistics. All-atom Clashscore : 16.52 Ramachandran Plot: Outliers : 2.39 % Allowed : 18.74 % Favored : 78.87 % Rotamer Outliers : 2.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.97 % Twisted General : 0.11 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.17 (0.05), residues: 24978 helix: -1.39 (0.09), residues: 3360 sheet: -2.65 (0.09), residues: 2754 loop : -3.35 (0.04), residues: 18864 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 49956 Ramachandran restraints generated. 24978 Oldfield, 0 Emsley, 24978 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 49956 Ramachandran restraints generated. 24978 Oldfield, 0 Emsley, 24978 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3791 residues out of total 21888 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 288 poor density : 3503 time to evaluate : 17.436 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 288 outliers final: 132 residues processed: 3667 average time/residue: 1.2346 time to fit residues: 8229.1118 Evaluate side-chains 3283 residues out of total 21888 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 132 poor density : 3151 time to evaluate : 13.224 Switching outliers to nearest non-outliers outliers start: 132 outliers final: 0 residues processed: 132 average time/residue: 1.1066 time to fit residues: 294.7443 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 2502 random chunks: chunk 1491 optimal weight: 3.9990 chunk 963 optimal weight: 0.0980 chunk 1440 optimal weight: 2.9990 chunk 726 optimal weight: 2.9990 chunk 473 optimal weight: 0.2980 chunk 467 optimal weight: 0.8980 chunk 1533 optimal weight: 3.9990 chunk 1642 optimal weight: 0.0870 chunk 1192 optimal weight: 40.0000 chunk 224 optimal weight: 8.9990 chunk 1895 optimal weight: 0.9980 overall best weight: 0.4758 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 111 GLN ** A 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 914 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 23 ASN ** C 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 271 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 32 ASN ** D 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 94 GLN E 196 GLN F 103 ASN ** J 684 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 685 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 814 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 979 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 233 GLN ** M 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 361 GLN M 427 ASN ** N 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 107 GLN ** N 503 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 77 ASN O 103 ASN ** S 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 684 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 305 HIS ** U 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 232 GLN ** U 271 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 69 GLN ** V 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 427 ASN V 490 ASN V 513 ASN ** W 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 388 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 503 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 90 GLN X 129 ASN 1 111 GLN ** 1 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 914 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 23 ASN ** 3 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 271 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 32 ASN ** 4 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 94 GLN 6 103 ASN ** a 684 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 685 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 814 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 979 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 361 GLN d 427 ASN ** e 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 107 GLN ** e 503 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 77 ASN f 103 ASN ** j 684 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 305 HIS ** l 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 232 GLN ** l 271 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 69 GLN ** m 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 336 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 427 ASN m 490 ASN ** m 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 503 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 90 GLN o 129 ASN Total number of N/Q/H flips: 37 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6598 moved from start: 0.4875 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.130 174960 Z= 0.231 Angle : 0.832 19.612 239778 Z= 0.430 Chirality : 0.050 0.439 28038 Planarity : 0.006 0.157 31842 Dihedral : 6.356 42.817 26820 Min Nonbonded Distance : 2.062 Molprobity Statistics. All-atom Clashscore : 16.25 Ramachandran Plot: Outliers : 2.35 % Allowed : 18.83 % Favored : 78.82 % Rotamer Outliers : 2.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.49 % Twisted General : 0.10 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.09 (0.05), residues: 24978 helix: -1.23 (0.09), residues: 3348 sheet: -2.58 (0.09), residues: 2748 loop : -3.32 (0.04), residues: 18882 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 49956 Ramachandran restraints generated. 24978 Oldfield, 0 Emsley, 24978 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 49956 Ramachandran restraints generated. 24978 Oldfield, 0 Emsley, 24978 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3596 residues out of total 21888 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 294 poor density : 3302 time to evaluate : 14.002 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 294 outliers final: 154 residues processed: 3455 average time/residue: 1.2490 time to fit residues: 7851.4188 Evaluate side-chains 3305 residues out of total 21888 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 154 poor density : 3151 time to evaluate : 14.440 Switching outliers to nearest non-outliers outliers start: 154 outliers final: 0 residues processed: 154 average time/residue: 1.1590 time to fit residues: 354.3402 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 2502 random chunks: chunk 2193 optimal weight: 0.9990 chunk 2310 optimal weight: 0.1980 chunk 2107 optimal weight: 5.9990 chunk 2247 optimal weight: 3.9990 chunk 2309 optimal weight: 8.9990 chunk 1352 optimal weight: 3.9990 chunk 979 optimal weight: 0.0980 chunk 1764 optimal weight: 0.1980 chunk 689 optimal weight: 2.9990 chunk 2030 optimal weight: 30.0000 chunk 2125 optimal weight: 0.1980 overall best weight: 0.3382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 914 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 23 ASN ** C 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 271 GLN D 32 ASN D 68 GLN D 427 ASN D 513 ASN ** D 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 119 ASN F 103 ASN ** J 428 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 684 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 685 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 814 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 233 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 271 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 107 GLN ** N 503 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 188 ASN S 240 GLN ** S 447 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 684 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 232 GLN U 271 GLN ** V 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 169 GLN ** V 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 336 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 427 ASN ** V 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 91 GLN W 94 GLN ** W 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 388 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 90 GLN ** 1 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 914 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 23 ASN ** 3 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 271 GLN 4 32 ASN 4 336 GLN 4 427 ASN 4 513 ASN ** 4 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 119 ASN 6 103 ASN ** a 684 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 685 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 814 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 979 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 271 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 107 GLN ** e 503 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 188 ASN ** j 684 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 232 GLN l 271 GLN ** m 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 169 GLN ** m 336 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 427 ASN ** m 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 90 GLN Total number of N/Q/H flips: 33 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6563 moved from start: 0.5095 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.159 174960 Z= 0.228 Angle : 0.835 20.068 239778 Z= 0.432 Chirality : 0.050 0.456 28038 Planarity : 0.006 0.163 31842 Dihedral : 6.192 41.303 26820 Min Nonbonded Distance : 2.076 Molprobity Statistics. All-atom Clashscore : 15.55 Ramachandran Plot: Outliers : 2.38 % Allowed : 18.27 % Favored : 79.35 % Rotamer Outliers : 1.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.65 % Twisted General : 0.13 % 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: -3.98 (0.05), residues: 24978 helix: -1.04 (0.09), residues: 3252 sheet: -2.47 (0.10), residues: 2622 loop : -3.26 (0.04), residues: 19104 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 49956 Ramachandran restraints generated. 24978 Oldfield, 0 Emsley, 24978 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 49956 Ramachandran restraints generated. 24978 Oldfield, 0 Emsley, 24978 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3499 residues out of total 21888 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 157 poor density : 3342 time to evaluate : 13.960 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 157 outliers final: 86 residues processed: 3402 average time/residue: 1.2636 time to fit residues: 7808.3560 Evaluate side-chains 3198 residues out of total 21888 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 86 poor density : 3112 time to evaluate : 13.206 Switching outliers to nearest non-outliers outliers start: 86 outliers final: 0 residues processed: 86 average time/residue: 1.1117 time to fit residues: 199.3512 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 2502 random chunks: chunk 2239 optimal weight: 1.9990 chunk 1475 optimal weight: 7.9990 chunk 2376 optimal weight: 3.9990 chunk 1450 optimal weight: 0.9980 chunk 1127 optimal weight: 2.9990 chunk 1651 optimal weight: 20.0000 chunk 2492 optimal weight: 30.0000 chunk 2294 optimal weight: 0.7980 chunk 1984 optimal weight: 20.0000 chunk 206 optimal weight: 0.7980 chunk 1533 optimal weight: 4.9990 overall best weight: 1.5184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 447 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 914 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 50 ASN C 23 ASN ** C 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 271 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 32 ASN ** D 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 427 ASN ** D 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 68 GLN ** E 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 490 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 103 ASN J 20 GLN ** J 428 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 684 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 685 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 814 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 908 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 979 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 233 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 266 ASN ** M 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 513 ASN ** N 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 107 GLN ** O 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 163 ASN ** S 447 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 684 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 266 ASN ** U 271 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 107 GLN ** V 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 427 ASN ** W 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 388 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 503 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 90 GLN ** 1 447 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 914 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 50 ASN 3 23 ASN ** 3 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 271 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 32 ASN 4 427 ASN ** 4 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 68 GLN ** 5 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 107 GLN ** 5 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 490 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 103 ASN a 20 GLN ** a 428 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 684 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 685 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 814 HIS ** a 979 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 266 ASN ** d 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 427 ASN ** e 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 107 GLN ** f 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 163 ASN ** j 19 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 174 HIS ** j 684 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 26 ASN ** l 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 266 ASN ** l 271 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 107 GLN m 196 GLN ** m 336 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 427 ASN ** n 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 503 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 90 GLN Total number of N/Q/H flips: 35 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6663 moved from start: 0.5076 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.006 0.165 174960 Z= 0.374 Angle : 0.890 20.275 239778 Z= 0.463 Chirality : 0.052 0.473 28038 Planarity : 0.006 0.159 31842 Dihedral : 6.383 41.897 26820 Min Nonbonded Distance : 2.065 Molprobity Statistics. All-atom Clashscore : 18.90 Ramachandran Plot: Outliers : 2.41 % Allowed : 19.73 % Favored : 77.86 % Rotamer Outliers : 1.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.49 % Twisted General : 0.12 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.07 (0.05), residues: 24978 helix: -1.06 (0.09), residues: 3282 sheet: -2.72 (0.09), residues: 2946 loop : -3.30 (0.04), residues: 18750 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 49956 Ramachandran restraints generated. 24978 Oldfield, 0 Emsley, 24978 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 49956 Ramachandran restraints generated. 24978 Oldfield, 0 Emsley, 24978 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3258 residues out of total 21888 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 183 poor density : 3075 time to evaluate : 13.059 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 183 outliers final: 98 residues processed: 3160 average time/residue: 1.2134 time to fit residues: 6974.6334 Evaluate side-chains 3072 residues out of total 21888 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 98 poor density : 2974 time to evaluate : 13.145 Switching outliers to nearest non-outliers outliers start: 98 outliers final: 0 residues processed: 98 average time/residue: 1.1047 time to fit residues: 223.9409 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 2502 random chunks: chunk 1217 optimal weight: 0.0970 chunk 1576 optimal weight: 20.0000 chunk 2114 optimal weight: 0.9990 chunk 608 optimal weight: 0.5980 chunk 1830 optimal weight: 0.8980 chunk 293 optimal weight: 2.9990 chunk 551 optimal weight: 0.5980 chunk 1988 optimal weight: 20.0000 chunk 832 optimal weight: 30.0000 chunk 2041 optimal weight: 20.0000 chunk 251 optimal weight: 0.9980 overall best weight: 0.6378 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 914 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 23 ASN ** C 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 271 GLN ** C 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 32 ASN ** D 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 427 ASN ** D 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 90 GLN F 103 ASN ** J 684 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 685 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 814 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 2 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 233 GLN ** M 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 447 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 684 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 232 GLN ** V 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 388 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 90 GLN ** 1 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 914 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 23 ASN ** 3 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 271 GLN ** 3 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 32 ASN 4 427 ASN ** 4 578 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 90 GLN 6 103 ASN ** a 428 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 684 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 685 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 2 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 684 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 336 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 90 GLN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3819 r_free = 0.3819 target = 0.147035 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3300 r_free = 0.3300 target = 0.111759 restraints weight = 344431.841| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.3352 r_free = 0.3352 target = 0.115302 restraints weight = 175820.800| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 28)----------------| | r_work = 0.3381 r_free = 0.3381 target = 0.117264 restraints weight = 97524.674| |-----------------------------------------------------------------------------| r_work (final): 0.3348 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7850 moved from start: 0.5227 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.004 0.168 174960 Z= 0.253 Angle : 0.859 19.982 239778 Z= 0.442 Chirality : 0.051 0.468 28038 Planarity : 0.006 0.151 31842 Dihedral : 6.263 41.478 26820 Min Nonbonded Distance : 2.080 Molprobity Statistics. All-atom Clashscore : 17.01 Ramachandran Plot: Outliers : 2.35 % Allowed : 18.66 % Favored : 78.99 % Rotamer Outliers : 0.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.49 % Twisted General : 0.12 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.00 (0.05), residues: 24978 helix: -0.98 (0.09), residues: 3228 sheet: -2.60 (0.09), residues: 2820 loop : -3.26 (0.04), residues: 18930 =============================================================================== Job complete usr+sys time: 98766.33 seconds wall clock time: 1684 minutes 8.22 seconds (101048.22 seconds total)