Starting phenix.real_space_refine on Thu Mar 14 20:31:27 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7s21_24815/03_2024/7s21_24815.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7s21_24815/03_2024/7s21_24815.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.4 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7s21_24815/03_2024/7s21_24815.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7s21_24815/03_2024/7s21_24815.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7s21_24815/03_2024/7s21_24815.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7s21_24815/03_2024/7s21_24815.pdb" } resolution = 3.4 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs ------------------------------------------------------------------------------- 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= 0.604 sd= 4.484 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 540 5.16 5 C 77580 2.51 5 N 21720 2.21 5 O 22620 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A GLU 15": "OE1" <-> "OE2" Residue "A GLU 21": "OE1" <-> "OE2" Residue "A GLU 54": "OE1" <-> "OE2" Residue "A ARG 79": "NH1" <-> "NH2" Residue "A GLU 126": "OE1" <-> "OE2" Residue "A PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 15": "OE1" <-> "OE2" Residue "B GLU 21": "OE1" <-> "OE2" Residue "B GLU 54": "OE1" <-> "OE2" Residue "B ARG 79": "NH1" <-> "NH2" Residue "B GLU 126": "OE1" <-> "OE2" Residue "B PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 15": "OE1" <-> "OE2" Residue "C GLU 21": "OE1" <-> "OE2" Residue "C TYR 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 54": "OE1" <-> "OE2" Residue "C ARG 79": "NH1" <-> "NH2" Residue "C GLU 126": "OE1" <-> "OE2" Residue "C PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 15": "OE1" <-> "OE2" Residue "D GLU 21": "OE1" <-> "OE2" Residue "D TYR 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 54": "OE1" <-> "OE2" Residue "D ARG 79": "NH1" <-> "NH2" Residue "D GLU 126": "OE1" <-> "OE2" Residue "D PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 15": "OE1" <-> "OE2" Residue "E GLU 21": "OE1" <-> "OE2" Residue "E GLU 54": "OE1" <-> "OE2" Residue "E ARG 79": "NH1" <-> "NH2" Residue "E GLU 126": "OE1" <-> "OE2" Residue "E PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 15": "OE1" <-> "OE2" Residue "F GLU 21": "OE1" <-> "OE2" Residue "F GLU 54": "OE1" <-> "OE2" Residue "F ARG 79": "NH1" <-> "NH2" Residue "F GLU 126": "OE1" <-> "OE2" Residue "F PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 15": "OE1" <-> "OE2" Residue "G GLU 21": "OE1" <-> "OE2" Residue "G GLU 54": "OE1" <-> "OE2" Residue "G ARG 79": "NH1" <-> "NH2" Residue "G GLU 126": "OE1" <-> "OE2" Residue "G PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 15": "OE1" <-> "OE2" Residue "H GLU 21": "OE1" <-> "OE2" Residue "H TYR 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 54": "OE1" <-> "OE2" Residue "H ARG 79": "NH1" <-> "NH2" Residue "H GLU 126": "OE1" <-> "OE2" Residue "H PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 15": "OE1" <-> "OE2" Residue "I GLU 21": "OE1" <-> "OE2" Residue "I TYR 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 54": "OE1" <-> "OE2" Residue "I ARG 79": "NH1" <-> "NH2" Residue "I GLU 126": "OE1" <-> "OE2" Residue "I PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 15": "OE1" <-> "OE2" Residue "J GLU 21": "OE1" <-> "OE2" Residue "J GLU 54": "OE1" <-> "OE2" Residue "J ARG 79": "NH1" <-> "NH2" Residue "J GLU 126": "OE1" <-> "OE2" Residue "J PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 15": "OE1" <-> "OE2" Residue "K GLU 21": "OE1" <-> "OE2" Residue "K GLU 54": "OE1" <-> "OE2" Residue "K ARG 79": "NH1" <-> "NH2" Residue "K GLU 126": "OE1" <-> "OE2" Residue "K PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 15": "OE1" <-> "OE2" Residue "L GLU 21": "OE1" <-> "OE2" Residue "L GLU 54": "OE1" <-> "OE2" Residue "L ARG 79": "NH1" <-> "NH2" Residue "L GLU 126": "OE1" <-> "OE2" Residue "L PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 15": "OE1" <-> "OE2" Residue "M GLU 21": "OE1" <-> "OE2" Residue "M TYR 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 54": "OE1" <-> "OE2" Residue "M ARG 79": "NH1" <-> "NH2" Residue "M GLU 126": "OE1" <-> "OE2" Residue "M PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 15": "OE1" <-> "OE2" Residue "N GLU 21": "OE1" <-> "OE2" Residue "N TYR 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 54": "OE1" <-> "OE2" Residue "N ARG 79": "NH1" <-> "NH2" Residue "N GLU 126": "OE1" <-> "OE2" Residue "N PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 15": "OE1" <-> "OE2" Residue "O GLU 21": "OE1" <-> "OE2" Residue "O GLU 54": "OE1" <-> "OE2" Residue "O ARG 79": "NH1" <-> "NH2" Residue "O GLU 126": "OE1" <-> "OE2" Residue "O PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 15": "OE1" <-> "OE2" Residue "P GLU 21": "OE1" <-> "OE2" Residue "P GLU 54": "OE1" <-> "OE2" Residue "P ARG 79": "NH1" <-> "NH2" Residue "P GLU 126": "OE1" <-> "OE2" Residue "P PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 15": "OE1" <-> "OE2" Residue "Q GLU 21": "OE1" <-> "OE2" Residue "Q GLU 54": "OE1" <-> "OE2" Residue "Q ARG 79": "NH1" <-> "NH2" Residue "Q GLU 126": "OE1" <-> "OE2" Residue "Q PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 15": "OE1" <-> "OE2" Residue "R GLU 21": "OE1" <-> "OE2" Residue "R TYR 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 54": "OE1" <-> "OE2" Residue "R ARG 79": "NH1" <-> "NH2" Residue "R GLU 126": "OE1" <-> "OE2" Residue "R PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 15": "OE1" <-> "OE2" Residue "S GLU 21": "OE1" <-> "OE2" Residue "S TYR 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 54": "OE1" <-> "OE2" Residue "S ARG 79": "NH1" <-> "NH2" Residue "S GLU 126": "OE1" <-> "OE2" Residue "S PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 15": "OE1" <-> "OE2" Residue "T GLU 21": "OE1" <-> "OE2" Residue "T GLU 54": "OE1" <-> "OE2" Residue "T ARG 79": "NH1" <-> "NH2" Residue "T GLU 126": "OE1" <-> "OE2" Residue "T PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 15": "OE1" <-> "OE2" Residue "U GLU 21": "OE1" <-> "OE2" Residue "U GLU 54": "OE1" <-> "OE2" Residue "U ARG 79": "NH1" <-> "NH2" Residue "U GLU 126": "OE1" <-> "OE2" Residue "U PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 15": "OE1" <-> "OE2" Residue "V GLU 21": "OE1" <-> "OE2" Residue "V GLU 54": "OE1" <-> "OE2" Residue "V ARG 79": "NH1" <-> "NH2" Residue "V GLU 126": "OE1" <-> "OE2" Residue "V PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 15": "OE1" <-> "OE2" Residue "W GLU 21": "OE1" <-> "OE2" Residue "W TYR 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 54": "OE1" <-> "OE2" Residue "W ARG 79": "NH1" <-> "NH2" Residue "W GLU 126": "OE1" <-> "OE2" Residue "W PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 15": "OE1" <-> "OE2" Residue "X GLU 21": "OE1" <-> "OE2" Residue "X TYR 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 54": "OE1" <-> "OE2" Residue "X ARG 79": "NH1" <-> "NH2" Residue "X GLU 126": "OE1" <-> "OE2" Residue "X PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y GLU 15": "OE1" <-> "OE2" Residue "Y GLU 21": "OE1" <-> "OE2" Residue "Y GLU 54": "OE1" <-> "OE2" Residue "Y ARG 79": "NH1" <-> "NH2" Residue "Y GLU 126": "OE1" <-> "OE2" Residue "Y PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 15": "OE1" <-> "OE2" Residue "Z GLU 21": "OE1" <-> "OE2" Residue "Z GLU 54": "OE1" <-> "OE2" Residue "Z ARG 79": "NH1" <-> "NH2" Residue "Z GLU 126": "OE1" <-> "OE2" Residue "Z PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 GLU 15": "OE1" <-> "OE2" Residue "0 GLU 21": "OE1" <-> "OE2" Residue "0 GLU 54": "OE1" <-> "OE2" Residue "0 ARG 79": "NH1" <-> "NH2" Residue "0 GLU 126": "OE1" <-> "OE2" Residue "0 PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 GLU 15": "OE1" <-> "OE2" Residue "1 GLU 21": "OE1" <-> "OE2" Residue "1 TYR 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 GLU 54": "OE1" <-> "OE2" Residue "1 ARG 79": "NH1" <-> "NH2" Residue "1 GLU 126": "OE1" <-> "OE2" Residue "1 PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 GLU 15": "OE1" <-> "OE2" Residue "2 GLU 21": "OE1" <-> "OE2" Residue "2 TYR 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 GLU 54": "OE1" <-> "OE2" Residue "2 ARG 79": "NH1" <-> "NH2" Residue "2 GLU 126": "OE1" <-> "OE2" Residue "2 PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 GLU 15": "OE1" <-> "OE2" Residue "3 GLU 21": "OE1" <-> "OE2" Residue "3 GLU 54": "OE1" <-> "OE2" Residue "3 ARG 79": "NH1" <-> "NH2" Residue "3 GLU 126": "OE1" <-> "OE2" Residue "3 PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 GLU 15": "OE1" <-> "OE2" Residue "4 GLU 21": "OE1" <-> "OE2" Residue "4 GLU 54": "OE1" <-> "OE2" Residue "4 ARG 79": "NH1" <-> "NH2" Residue "4 GLU 126": "OE1" <-> "OE2" Residue "4 PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 GLU 15": "OE1" <-> "OE2" Residue "5 GLU 21": "OE1" <-> "OE2" Residue "5 GLU 54": "OE1" <-> "OE2" Residue "5 ARG 79": "NH1" <-> "NH2" Residue "5 GLU 126": "OE1" <-> "OE2" Residue "5 PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 GLU 15": "OE1" <-> "OE2" Residue "6 GLU 21": "OE1" <-> "OE2" Residue "6 TYR 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 GLU 54": "OE1" <-> "OE2" Residue "6 ARG 79": "NH1" <-> "NH2" Residue "6 GLU 126": "OE1" <-> "OE2" Residue "6 PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 GLU 15": "OE1" <-> "OE2" Residue "7 GLU 21": "OE1" <-> "OE2" Residue "7 TYR 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 GLU 54": "OE1" <-> "OE2" Residue "7 ARG 79": "NH1" <-> "NH2" Residue "7 GLU 126": "OE1" <-> "OE2" Residue "7 PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 GLU 15": "OE1" <-> "OE2" Residue "8 GLU 21": "OE1" <-> "OE2" Residue "8 GLU 54": "OE1" <-> "OE2" Residue "8 ARG 79": "NH1" <-> "NH2" Residue "8 GLU 126": "OE1" <-> "OE2" Residue "8 PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 GLU 15": "OE1" <-> "OE2" Residue "9 GLU 21": "OE1" <-> "OE2" Residue "9 GLU 54": "OE1" <-> "OE2" Residue "9 ARG 79": "NH1" <-> "NH2" Residue "9 GLU 126": "OE1" <-> "OE2" Residue "9 PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 15": "OE1" <-> "OE2" Residue "a GLU 21": "OE1" <-> "OE2" Residue "a GLU 54": "OE1" <-> "OE2" Residue "a ARG 79": "NH1" <-> "NH2" Residue "a GLU 126": "OE1" <-> "OE2" Residue "a PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 15": "OE1" <-> "OE2" Residue "b GLU 21": "OE1" <-> "OE2" Residue "b TYR 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 54": "OE1" <-> "OE2" Residue "b ARG 79": "NH1" <-> "NH2" Residue "b GLU 126": "OE1" <-> "OE2" Residue "b PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c GLU 15": "OE1" <-> "OE2" Residue "c GLU 21": "OE1" <-> "OE2" Residue "c TYR 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c GLU 54": "OE1" <-> "OE2" Residue "c ARG 79": "NH1" <-> "NH2" Residue "c GLU 126": "OE1" <-> "OE2" Residue "c PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d GLU 15": "OE1" <-> "OE2" Residue "d GLU 21": "OE1" <-> "OE2" Residue "d GLU 54": "OE1" <-> "OE2" Residue "d ARG 79": "NH1" <-> "NH2" Residue "d GLU 126": "OE1" <-> "OE2" Residue "d PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 15": "OE1" <-> "OE2" Residue "e GLU 21": "OE1" <-> "OE2" Residue "e GLU 54": "OE1" <-> "OE2" Residue "e ARG 79": "NH1" <-> "NH2" Residue "e GLU 126": "OE1" <-> "OE2" Residue "e PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f GLU 15": "OE1" <-> "OE2" Residue "f GLU 21": "OE1" <-> "OE2" Residue "f GLU 54": "OE1" <-> "OE2" Residue "f ARG 79": "NH1" <-> "NH2" Residue "f GLU 126": "OE1" <-> "OE2" Residue "f PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 15": "OE1" <-> "OE2" Residue "g GLU 21": "OE1" <-> "OE2" Residue "g TYR 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 54": "OE1" <-> "OE2" Residue "g ARG 79": "NH1" <-> "NH2" Residue "g GLU 126": "OE1" <-> "OE2" Residue "g PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 15": "OE1" <-> "OE2" Residue "h GLU 21": "OE1" <-> "OE2" Residue "h TYR 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 54": "OE1" <-> "OE2" Residue "h ARG 79": "NH1" <-> "NH2" Residue "h GLU 126": "OE1" <-> "OE2" Residue "h PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 15": "OE1" <-> "OE2" Residue "i GLU 21": "OE1" <-> "OE2" Residue "i GLU 54": "OE1" <-> "OE2" Residue "i ARG 79": "NH1" <-> "NH2" Residue "i GLU 126": "OE1" <-> "OE2" Residue "i PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 15": "OE1" <-> "OE2" Residue "j GLU 21": "OE1" <-> "OE2" Residue "j GLU 54": "OE1" <-> "OE2" Residue "j ARG 79": "NH1" <-> "NH2" Residue "j GLU 126": "OE1" <-> "OE2" Residue "j PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k GLU 15": "OE1" <-> "OE2" Residue "k GLU 21": "OE1" <-> "OE2" Residue "k GLU 54": "OE1" <-> "OE2" Residue "k ARG 79": "NH1" <-> "NH2" Residue "k GLU 126": "OE1" <-> "OE2" Residue "k PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l GLU 15": "OE1" <-> "OE2" Residue "l GLU 21": "OE1" <-> "OE2" Residue "l TYR 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l GLU 54": "OE1" <-> "OE2" Residue "l ARG 79": "NH1" <-> "NH2" Residue "l GLU 126": "OE1" <-> "OE2" Residue "l PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 15": "OE1" <-> "OE2" Residue "m GLU 21": "OE1" <-> "OE2" Residue "m TYR 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 54": "OE1" <-> "OE2" Residue "m ARG 79": "NH1" <-> "NH2" Residue "m GLU 126": "OE1" <-> "OE2" Residue "m PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n GLU 15": "OE1" <-> "OE2" Residue "n GLU 21": "OE1" <-> "OE2" Residue "n GLU 54": "OE1" <-> "OE2" Residue "n ARG 79": "NH1" <-> "NH2" Residue "n GLU 126": "OE1" <-> "OE2" Residue "n PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 15": "OE1" <-> "OE2" Residue "o GLU 21": "OE1" <-> "OE2" Residue "o GLU 54": "OE1" <-> "OE2" Residue "o ARG 79": "NH1" <-> "NH2" Residue "o GLU 126": "OE1" <-> "OE2" Residue "o PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p GLU 15": "OE1" <-> "OE2" Residue "p GLU 21": "OE1" <-> "OE2" Residue "p GLU 54": "OE1" <-> "OE2" Residue "p ARG 79": "NH1" <-> "NH2" Residue "p GLU 126": "OE1" <-> "OE2" Residue "p PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 15": "OE1" <-> "OE2" Residue "q GLU 21": "OE1" <-> "OE2" Residue "q TYR 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 54": "OE1" <-> "OE2" Residue "q ARG 79": "NH1" <-> "NH2" Residue "q GLU 126": "OE1" <-> "OE2" Residue "q PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r GLU 15": "OE1" <-> "OE2" Residue "r GLU 21": "OE1" <-> "OE2" Residue "r TYR 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r GLU 54": "OE1" <-> "OE2" Residue "r ARG 79": "NH1" <-> "NH2" Residue "r GLU 126": "OE1" <-> "OE2" Residue "r PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s GLU 15": "OE1" <-> "OE2" Residue "s GLU 21": "OE1" <-> "OE2" Residue "s GLU 54": "OE1" <-> "OE2" Residue "s ARG 79": "NH1" <-> "NH2" Residue "s GLU 126": "OE1" <-> "OE2" Residue "s PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t GLU 15": "OE1" <-> "OE2" Residue "t GLU 21": "OE1" <-> "OE2" Residue "t GLU 54": "OE1" <-> "OE2" Residue "t ARG 79": "NH1" <-> "NH2" Residue "t GLU 126": "OE1" <-> "OE2" Residue "t PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u GLU 15": "OE1" <-> "OE2" Residue "u GLU 21": "OE1" <-> "OE2" Residue "u GLU 54": "OE1" <-> "OE2" Residue "u ARG 79": "NH1" <-> "NH2" Residue "u GLU 126": "OE1" <-> "OE2" Residue "u PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v GLU 15": "OE1" <-> "OE2" Residue "v GLU 21": "OE1" <-> "OE2" Residue "v TYR 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v GLU 54": "OE1" <-> "OE2" Residue "v ARG 79": "NH1" <-> "NH2" Residue "v GLU 126": "OE1" <-> "OE2" Residue "v PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w GLU 15": "OE1" <-> "OE2" Residue "w GLU 21": "OE1" <-> "OE2" Residue "w TYR 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w GLU 54": "OE1" <-> "OE2" Residue "w ARG 79": "NH1" <-> "NH2" Residue "w GLU 126": "OE1" <-> "OE2" Residue "w PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x GLU 15": "OE1" <-> "OE2" Residue "x GLU 21": "OE1" <-> "OE2" Residue "x GLU 54": "OE1" <-> "OE2" Residue "x ARG 79": "NH1" <-> "NH2" Residue "x GLU 126": "OE1" <-> "OE2" Residue "x PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.27s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 122460 Number of models: 1 Model: "" Number of chains: 60 Chain: "A" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "B" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "C" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "D" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "E" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "F" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "G" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "H" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "I" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "J" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "K" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "L" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "M" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "N" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "O" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "P" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "Q" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "R" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "S" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "T" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "U" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "V" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "W" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "X" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "Y" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "Z" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "0" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "1" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "2" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "3" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "4" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "5" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "6" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "7" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "8" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "9" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "a" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "b" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "c" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "d" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "e" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "f" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "g" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "h" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "i" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "j" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "k" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "l" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "m" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "n" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "o" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "p" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "q" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "r" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "s" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "t" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "u" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "v" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "w" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "x" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2041 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 1 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 22 Time building chain proxies: 44.77, per 1000 atoms: 0.37 Number of scatterers: 122460 At special positions: 0 Unit cell: (240.62, 240.62, 240.62, 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 540 16.00 O 22620 8.00 N 21720 7.00 C 77580 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: 32.23 Conformation dependent library (CDL) restraints added in 15.6 seconds 31320 Ramachandran restraints generated. 15660 Oldfield, 0 Emsley, 15660 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 29040 Finding SS restraints... Secondary structure from input PDB file: 420 helices and 180 sheets defined 34.7% alpha, 15.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 8.11 Creating SS restraints... Processing helix chain 'A' and resid 12 through 31 Processing helix chain 'A' and resid 32 through 36 Processing helix chain 'A' and resid 94 through 104 removed outlier: 4.058A pdb=" N ILE A 98 " --> pdb=" O HIS A 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU A 99 " --> pdb=" O TRP A 95 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N THR A 103 " --> pdb=" O GLU A 99 " (cutoff:3.500A) Processing helix chain 'A' and resid 110 through 130 Processing helix chain 'A' and resid 160 through 174 Processing helix chain 'A' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE A 195 " --> pdb=" O GLN A 191 " (cutoff:3.500A) Processing helix chain 'A' and resid 204 through 212 Processing helix chain 'B' and resid 12 through 31 Processing helix chain 'B' and resid 32 through 36 Processing helix chain 'B' and resid 94 through 104 removed outlier: 4.057A pdb=" N ILE B 98 " --> pdb=" O HIS B 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU B 99 " --> pdb=" O TRP B 95 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N THR B 103 " --> pdb=" O GLU B 99 " (cutoff:3.500A) Processing helix chain 'B' and resid 110 through 130 Processing helix chain 'B' and resid 160 through 174 Processing helix chain 'B' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE B 195 " --> pdb=" O GLN B 191 " (cutoff:3.500A) Processing helix chain 'B' and resid 204 through 212 Processing helix chain 'C' and resid 12 through 31 Processing helix chain 'C' and resid 32 through 36 Processing helix chain 'C' and resid 94 through 104 removed outlier: 4.057A pdb=" N ILE C 98 " --> pdb=" O HIS C 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU C 99 " --> pdb=" O TRP C 95 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N THR C 103 " --> pdb=" O GLU C 99 " (cutoff:3.500A) Processing helix chain 'C' and resid 110 through 130 Processing helix chain 'C' and resid 160 through 174 Processing helix chain 'C' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE C 195 " --> pdb=" O GLN C 191 " (cutoff:3.500A) Processing helix chain 'C' and resid 204 through 212 Processing helix chain 'D' and resid 12 through 31 Processing helix chain 'D' and resid 32 through 36 Processing helix chain 'D' and resid 94 through 104 removed outlier: 4.057A pdb=" N ILE D 98 " --> pdb=" O HIS D 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU D 99 " --> pdb=" O TRP D 95 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N THR D 103 " --> pdb=" O GLU D 99 " (cutoff:3.500A) Processing helix chain 'D' and resid 110 through 130 Processing helix chain 'D' and resid 160 through 174 Processing helix chain 'D' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE D 195 " --> pdb=" O GLN D 191 " (cutoff:3.500A) Processing helix chain 'D' and resid 204 through 212 Processing helix chain 'E' and resid 12 through 31 Processing helix chain 'E' and resid 32 through 36 Processing helix chain 'E' and resid 94 through 104 removed outlier: 4.058A pdb=" N ILE E 98 " --> pdb=" O HIS E 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU E 99 " --> pdb=" O TRP E 95 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N THR E 103 " --> pdb=" O GLU E 99 " (cutoff:3.500A) Processing helix chain 'E' and resid 110 through 130 Processing helix chain 'E' and resid 160 through 174 Processing helix chain 'E' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE E 195 " --> pdb=" O GLN E 191 " (cutoff:3.500A) Processing helix chain 'E' and resid 204 through 212 Processing helix chain 'F' and resid 12 through 31 Processing helix chain 'F' and resid 32 through 36 Processing helix chain 'F' and resid 94 through 104 removed outlier: 4.058A pdb=" N ILE F 98 " --> pdb=" O HIS F 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU F 99 " --> pdb=" O TRP F 95 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N THR F 103 " --> pdb=" O GLU F 99 " (cutoff:3.500A) Processing helix chain 'F' and resid 110 through 130 Processing helix chain 'F' and resid 160 through 174 Processing helix chain 'F' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE F 195 " --> pdb=" O GLN F 191 " (cutoff:3.500A) Processing helix chain 'F' and resid 204 through 212 Processing helix chain 'G' and resid 12 through 31 Processing helix chain 'G' and resid 32 through 36 Processing helix chain 'G' and resid 94 through 104 removed outlier: 4.057A pdb=" N ILE G 98 " --> pdb=" O HIS G 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU G 99 " --> pdb=" O TRP G 95 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N THR G 103 " --> pdb=" O GLU G 99 " (cutoff:3.500A) Processing helix chain 'G' and resid 110 through 130 Processing helix chain 'G' and resid 160 through 174 Processing helix chain 'G' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE G 195 " --> pdb=" O GLN G 191 " (cutoff:3.500A) Processing helix chain 'G' and resid 204 through 212 Processing helix chain 'H' and resid 12 through 31 Processing helix chain 'H' and resid 32 through 36 Processing helix chain 'H' and resid 94 through 104 removed outlier: 4.057A pdb=" N ILE H 98 " --> pdb=" O HIS H 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU H 99 " --> pdb=" O TRP H 95 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N THR H 103 " --> pdb=" O GLU H 99 " (cutoff:3.500A) Processing helix chain 'H' and resid 110 through 130 Processing helix chain 'H' and resid 160 through 174 Processing helix chain 'H' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE H 195 " --> pdb=" O GLN H 191 " (cutoff:3.500A) Processing helix chain 'H' and resid 204 through 212 Processing helix chain 'I' and resid 12 through 31 Processing helix chain 'I' and resid 32 through 36 Processing helix chain 'I' and resid 94 through 104 removed outlier: 4.057A pdb=" N ILE I 98 " --> pdb=" O HIS I 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU I 99 " --> pdb=" O TRP I 95 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N THR I 103 " --> pdb=" O GLU I 99 " (cutoff:3.500A) Processing helix chain 'I' and resid 110 through 130 Processing helix chain 'I' and resid 160 through 174 Processing helix chain 'I' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE I 195 " --> pdb=" O GLN I 191 " (cutoff:3.500A) Processing helix chain 'I' and resid 204 through 212 Processing helix chain 'J' and resid 12 through 31 Processing helix chain 'J' and resid 32 through 36 Processing helix chain 'J' and resid 94 through 104 removed outlier: 4.058A pdb=" N ILE J 98 " --> pdb=" O HIS J 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU J 99 " --> pdb=" O TRP J 95 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N THR J 103 " --> pdb=" O GLU J 99 " (cutoff:3.500A) Processing helix chain 'J' and resid 110 through 130 Processing helix chain 'J' and resid 160 through 174 Processing helix chain 'J' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE J 195 " --> pdb=" O GLN J 191 " (cutoff:3.500A) Processing helix chain 'J' and resid 204 through 212 Processing helix chain 'K' and resid 12 through 31 Processing helix chain 'K' and resid 32 through 36 Processing helix chain 'K' and resid 94 through 104 removed outlier: 4.058A pdb=" N ILE K 98 " --> pdb=" O HIS K 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU K 99 " --> pdb=" O TRP K 95 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N THR K 103 " --> pdb=" O GLU K 99 " (cutoff:3.500A) Processing helix chain 'K' and resid 110 through 130 Processing helix chain 'K' and resid 160 through 174 Processing helix chain 'K' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE K 195 " --> pdb=" O GLN K 191 " (cutoff:3.500A) Processing helix chain 'K' and resid 204 through 212 Processing helix chain 'L' and resid 12 through 31 Processing helix chain 'L' and resid 32 through 36 Processing helix chain 'L' and resid 94 through 104 removed outlier: 4.057A pdb=" N ILE L 98 " --> pdb=" O HIS L 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU L 99 " --> pdb=" O TRP L 95 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N THR L 103 " --> pdb=" O GLU L 99 " (cutoff:3.500A) Processing helix chain 'L' and resid 110 through 130 Processing helix chain 'L' and resid 160 through 174 Processing helix chain 'L' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE L 195 " --> pdb=" O GLN L 191 " (cutoff:3.500A) Processing helix chain 'L' and resid 204 through 212 Processing helix chain 'M' and resid 12 through 31 Processing helix chain 'M' and resid 32 through 36 Processing helix chain 'M' and resid 94 through 104 removed outlier: 4.057A pdb=" N ILE M 98 " --> pdb=" O HIS M 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU M 99 " --> pdb=" O TRP M 95 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N THR M 103 " --> pdb=" O GLU M 99 " (cutoff:3.500A) Processing helix chain 'M' and resid 110 through 130 Processing helix chain 'M' and resid 160 through 174 Processing helix chain 'M' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE M 195 " --> pdb=" O GLN M 191 " (cutoff:3.500A) Processing helix chain 'M' and resid 204 through 212 Processing helix chain 'N' and resid 12 through 31 Processing helix chain 'N' and resid 32 through 36 Processing helix chain 'N' and resid 94 through 104 removed outlier: 4.057A pdb=" N ILE N 98 " --> pdb=" O HIS N 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU N 99 " --> pdb=" O TRP N 95 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N THR N 103 " --> pdb=" O GLU N 99 " (cutoff:3.500A) Processing helix chain 'N' and resid 110 through 130 Processing helix chain 'N' and resid 160 through 174 Processing helix chain 'N' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE N 195 " --> pdb=" O GLN N 191 " (cutoff:3.500A) Processing helix chain 'N' and resid 204 through 212 Processing helix chain 'O' and resid 12 through 31 Processing helix chain 'O' and resid 32 through 36 Processing helix chain 'O' and resid 94 through 104 removed outlier: 4.058A pdb=" N ILE O 98 " --> pdb=" O HIS O 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU O 99 " --> pdb=" O TRP O 95 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N THR O 103 " --> pdb=" O GLU O 99 " (cutoff:3.500A) Processing helix chain 'O' and resid 110 through 130 Processing helix chain 'O' and resid 160 through 174 Processing helix chain 'O' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE O 195 " --> pdb=" O GLN O 191 " (cutoff:3.500A) Processing helix chain 'O' and resid 204 through 212 Processing helix chain 'P' and resid 12 through 31 Processing helix chain 'P' and resid 32 through 36 Processing helix chain 'P' and resid 94 through 104 removed outlier: 4.058A pdb=" N ILE P 98 " --> pdb=" O HIS P 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU P 99 " --> pdb=" O TRP P 95 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N THR P 103 " --> pdb=" O GLU P 99 " (cutoff:3.500A) Processing helix chain 'P' and resid 110 through 130 Processing helix chain 'P' and resid 160 through 174 Processing helix chain 'P' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE P 195 " --> pdb=" O GLN P 191 " (cutoff:3.500A) Processing helix chain 'P' and resid 204 through 212 Processing helix chain 'Q' and resid 12 through 31 Processing helix chain 'Q' and resid 32 through 36 Processing helix chain 'Q' and resid 94 through 104 removed outlier: 4.057A pdb=" N ILE Q 98 " --> pdb=" O HIS Q 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU Q 99 " --> pdb=" O TRP Q 95 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N THR Q 103 " --> pdb=" O GLU Q 99 " (cutoff:3.500A) Processing helix chain 'Q' and resid 110 through 130 Processing helix chain 'Q' and resid 160 through 174 Processing helix chain 'Q' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE Q 195 " --> pdb=" O GLN Q 191 " (cutoff:3.500A) Processing helix chain 'Q' and resid 204 through 212 Processing helix chain 'R' and resid 12 through 31 Processing helix chain 'R' and resid 32 through 36 Processing helix chain 'R' and resid 94 through 104 removed outlier: 4.057A pdb=" N ILE R 98 " --> pdb=" O HIS R 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU R 99 " --> pdb=" O TRP R 95 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N THR R 103 " --> pdb=" O GLU R 99 " (cutoff:3.500A) Processing helix chain 'R' and resid 110 through 130 Processing helix chain 'R' and resid 160 through 174 Processing helix chain 'R' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE R 195 " --> pdb=" O GLN R 191 " (cutoff:3.500A) Processing helix chain 'R' and resid 204 through 212 Processing helix chain 'S' and resid 12 through 31 Processing helix chain 'S' and resid 32 through 36 Processing helix chain 'S' and resid 94 through 104 removed outlier: 4.057A pdb=" N ILE S 98 " --> pdb=" O HIS S 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU S 99 " --> pdb=" O TRP S 95 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N THR S 103 " --> pdb=" O GLU S 99 " (cutoff:3.500A) Processing helix chain 'S' and resid 110 through 130 Processing helix chain 'S' and resid 160 through 174 Processing helix chain 'S' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE S 195 " --> pdb=" O GLN S 191 " (cutoff:3.500A) Processing helix chain 'S' and resid 204 through 212 Processing helix chain 'T' and resid 12 through 31 Processing helix chain 'T' and resid 32 through 36 Processing helix chain 'T' and resid 94 through 104 removed outlier: 4.058A pdb=" N ILE T 98 " --> pdb=" O HIS T 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU T 99 " --> pdb=" O TRP T 95 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N THR T 103 " --> pdb=" O GLU T 99 " (cutoff:3.500A) Processing helix chain 'T' and resid 110 through 130 Processing helix chain 'T' and resid 160 through 174 Processing helix chain 'T' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE T 195 " --> pdb=" O GLN T 191 " (cutoff:3.500A) Processing helix chain 'T' and resid 204 through 212 Processing helix chain 'U' and resid 12 through 31 Processing helix chain 'U' and resid 32 through 36 Processing helix chain 'U' and resid 94 through 104 removed outlier: 4.058A pdb=" N ILE U 98 " --> pdb=" O HIS U 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU U 99 " --> pdb=" O TRP U 95 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N THR U 103 " --> pdb=" O GLU U 99 " (cutoff:3.500A) Processing helix chain 'U' and resid 110 through 130 Processing helix chain 'U' and resid 160 through 174 Processing helix chain 'U' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE U 195 " --> pdb=" O GLN U 191 " (cutoff:3.500A) Processing helix chain 'U' and resid 204 through 212 Processing helix chain 'V' and resid 12 through 31 Processing helix chain 'V' and resid 32 through 36 Processing helix chain 'V' and resid 94 through 104 removed outlier: 4.057A pdb=" N ILE V 98 " --> pdb=" O HIS V 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU V 99 " --> pdb=" O TRP V 95 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N THR V 103 " --> pdb=" O GLU V 99 " (cutoff:3.500A) Processing helix chain 'V' and resid 110 through 130 Processing helix chain 'V' and resid 160 through 174 Processing helix chain 'V' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE V 195 " --> pdb=" O GLN V 191 " (cutoff:3.500A) Processing helix chain 'V' and resid 204 through 212 Processing helix chain 'W' and resid 12 through 31 Processing helix chain 'W' and resid 32 through 36 Processing helix chain 'W' and resid 94 through 104 removed outlier: 4.057A pdb=" N ILE W 98 " --> pdb=" O HIS W 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU W 99 " --> pdb=" O TRP W 95 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N THR W 103 " --> pdb=" O GLU W 99 " (cutoff:3.500A) Processing helix chain 'W' and resid 110 through 130 Processing helix chain 'W' and resid 160 through 174 Processing helix chain 'W' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE W 195 " --> pdb=" O GLN W 191 " (cutoff:3.500A) Processing helix chain 'W' and resid 204 through 212 Processing helix chain 'X' and resid 12 through 31 Processing helix chain 'X' and resid 32 through 36 Processing helix chain 'X' and resid 94 through 104 removed outlier: 4.057A pdb=" N ILE X 98 " --> pdb=" O HIS X 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU X 99 " --> pdb=" O TRP X 95 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N THR X 103 " --> pdb=" O GLU X 99 " (cutoff:3.500A) Processing helix chain 'X' and resid 110 through 130 Processing helix chain 'X' and resid 160 through 174 Processing helix chain 'X' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE X 195 " --> pdb=" O GLN X 191 " (cutoff:3.500A) Processing helix chain 'X' and resid 204 through 212 Processing helix chain 'Y' and resid 12 through 31 Processing helix chain 'Y' and resid 32 through 36 Processing helix chain 'Y' and resid 94 through 104 removed outlier: 4.058A pdb=" N ILE Y 98 " --> pdb=" O HIS Y 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU Y 99 " --> pdb=" O TRP Y 95 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N THR Y 103 " --> pdb=" O GLU Y 99 " (cutoff:3.500A) Processing helix chain 'Y' and resid 110 through 130 Processing helix chain 'Y' and resid 160 through 174 Processing helix chain 'Y' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE Y 195 " --> pdb=" O GLN Y 191 " (cutoff:3.500A) Processing helix chain 'Y' and resid 204 through 212 Processing helix chain 'Z' and resid 12 through 31 Processing helix chain 'Z' and resid 32 through 36 Processing helix chain 'Z' and resid 94 through 104 removed outlier: 4.058A pdb=" N ILE Z 98 " --> pdb=" O HIS Z 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU Z 99 " --> pdb=" O TRP Z 95 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N THR Z 103 " --> pdb=" O GLU Z 99 " (cutoff:3.500A) Processing helix chain 'Z' and resid 110 through 130 Processing helix chain 'Z' and resid 160 through 174 Processing helix chain 'Z' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE Z 195 " --> pdb=" O GLN Z 191 " (cutoff:3.500A) Processing helix chain 'Z' and resid 204 through 212 Processing helix chain '0' and resid 12 through 31 Processing helix chain '0' and resid 32 through 36 Processing helix chain '0' and resid 94 through 104 removed outlier: 4.057A pdb=" N ILE 0 98 " --> pdb=" O HIS 0 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU 0 99 " --> pdb=" O TRP 0 95 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N THR 0 103 " --> pdb=" O GLU 0 99 " (cutoff:3.500A) Processing helix chain '0' and resid 110 through 130 Processing helix chain '0' and resid 160 through 174 Processing helix chain '0' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE 0 195 " --> pdb=" O GLN 0 191 " (cutoff:3.500A) Processing helix chain '0' and resid 204 through 212 Processing helix chain '1' and resid 12 through 31 Processing helix chain '1' and resid 32 through 36 Processing helix chain '1' and resid 94 through 104 removed outlier: 4.057A pdb=" N ILE 1 98 " --> pdb=" O HIS 1 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU 1 99 " --> pdb=" O TRP 1 95 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N THR 1 103 " --> pdb=" O GLU 1 99 " (cutoff:3.500A) Processing helix chain '1' and resid 110 through 130 Processing helix chain '1' and resid 160 through 174 Processing helix chain '1' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE 1 195 " --> pdb=" O GLN 1 191 " (cutoff:3.500A) Processing helix chain '1' and resid 204 through 212 Processing helix chain '2' and resid 12 through 31 Processing helix chain '2' and resid 32 through 36 Processing helix chain '2' and resid 94 through 104 removed outlier: 4.057A pdb=" N ILE 2 98 " --> pdb=" O HIS 2 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU 2 99 " --> pdb=" O TRP 2 95 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N THR 2 103 " --> pdb=" O GLU 2 99 " (cutoff:3.500A) Processing helix chain '2' and resid 110 through 130 Processing helix chain '2' and resid 160 through 174 Processing helix chain '2' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE 2 195 " --> pdb=" O GLN 2 191 " (cutoff:3.500A) Processing helix chain '2' and resid 204 through 212 Processing helix chain '3' and resid 12 through 31 Processing helix chain '3' and resid 32 through 36 Processing helix chain '3' and resid 94 through 104 removed outlier: 4.058A pdb=" N ILE 3 98 " --> pdb=" O HIS 3 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU 3 99 " --> pdb=" O TRP 3 95 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N THR 3 103 " --> pdb=" O GLU 3 99 " (cutoff:3.500A) Processing helix chain '3' and resid 110 through 130 Processing helix chain '3' and resid 160 through 174 Processing helix chain '3' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE 3 195 " --> pdb=" O GLN 3 191 " (cutoff:3.500A) Processing helix chain '3' and resid 204 through 212 Processing helix chain '4' and resid 12 through 31 Processing helix chain '4' and resid 32 through 36 Processing helix chain '4' and resid 94 through 104 removed outlier: 4.058A pdb=" N ILE 4 98 " --> pdb=" O HIS 4 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU 4 99 " --> pdb=" O TRP 4 95 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N THR 4 103 " --> pdb=" O GLU 4 99 " (cutoff:3.500A) Processing helix chain '4' and resid 110 through 130 Processing helix chain '4' and resid 160 through 174 Processing helix chain '4' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE 4 195 " --> pdb=" O GLN 4 191 " (cutoff:3.500A) Processing helix chain '4' and resid 204 through 212 Processing helix chain '5' and resid 12 through 31 Processing helix chain '5' and resid 32 through 36 Processing helix chain '5' and resid 94 through 104 removed outlier: 4.057A pdb=" N ILE 5 98 " --> pdb=" O HIS 5 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU 5 99 " --> pdb=" O TRP 5 95 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N THR 5 103 " --> pdb=" O GLU 5 99 " (cutoff:3.500A) Processing helix chain '5' and resid 110 through 130 Processing helix chain '5' and resid 160 through 174 Processing helix chain '5' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE 5 195 " --> pdb=" O GLN 5 191 " (cutoff:3.500A) Processing helix chain '5' and resid 204 through 212 Processing helix chain '6' and resid 12 through 31 Processing helix chain '6' and resid 32 through 36 Processing helix chain '6' and resid 94 through 104 removed outlier: 4.057A pdb=" N ILE 6 98 " --> pdb=" O HIS 6 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU 6 99 " --> pdb=" O TRP 6 95 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N THR 6 103 " --> pdb=" O GLU 6 99 " (cutoff:3.500A) Processing helix chain '6' and resid 110 through 130 Processing helix chain '6' and resid 160 through 174 Processing helix chain '6' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE 6 195 " --> pdb=" O GLN 6 191 " (cutoff:3.500A) Processing helix chain '6' and resid 204 through 212 Processing helix chain '7' and resid 12 through 31 Processing helix chain '7' and resid 32 through 36 Processing helix chain '7' and resid 94 through 104 removed outlier: 4.057A pdb=" N ILE 7 98 " --> pdb=" O HIS 7 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU 7 99 " --> pdb=" O TRP 7 95 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N THR 7 103 " --> pdb=" O GLU 7 99 " (cutoff:3.500A) Processing helix chain '7' and resid 110 through 130 Processing helix chain '7' and resid 160 through 174 Processing helix chain '7' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE 7 195 " --> pdb=" O GLN 7 191 " (cutoff:3.500A) Processing helix chain '7' and resid 204 through 212 Processing helix chain '8' and resid 12 through 31 Processing helix chain '8' and resid 32 through 36 Processing helix chain '8' and resid 94 through 104 removed outlier: 4.058A pdb=" N ILE 8 98 " --> pdb=" O HIS 8 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU 8 99 " --> pdb=" O TRP 8 95 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N THR 8 103 " --> pdb=" O GLU 8 99 " (cutoff:3.500A) Processing helix chain '8' and resid 110 through 130 Processing helix chain '8' and resid 160 through 174 Processing helix chain '8' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE 8 195 " --> pdb=" O GLN 8 191 " (cutoff:3.500A) Processing helix chain '8' and resid 204 through 212 Processing helix chain '9' and resid 12 through 31 Processing helix chain '9' and resid 32 through 36 Processing helix chain '9' and resid 94 through 104 removed outlier: 4.058A pdb=" N ILE 9 98 " --> pdb=" O HIS 9 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU 9 99 " --> pdb=" O TRP 9 95 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N THR 9 103 " --> pdb=" O GLU 9 99 " (cutoff:3.500A) Processing helix chain '9' and resid 110 through 130 Processing helix chain '9' and resid 160 through 174 Processing helix chain '9' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE 9 195 " --> pdb=" O GLN 9 191 " (cutoff:3.500A) Processing helix chain '9' and resid 204 through 212 Processing helix chain 'a' and resid 12 through 31 Processing helix chain 'a' and resid 32 through 36 Processing helix chain 'a' and resid 94 through 104 removed outlier: 4.057A pdb=" N ILE a 98 " --> pdb=" O HIS a 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU a 99 " --> pdb=" O TRP a 95 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N THR a 103 " --> pdb=" O GLU a 99 " (cutoff:3.500A) Processing helix chain 'a' and resid 110 through 130 Processing helix chain 'a' and resid 160 through 174 Processing helix chain 'a' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE a 195 " --> pdb=" O GLN a 191 " (cutoff:3.500A) Processing helix chain 'a' and resid 204 through 212 Processing helix chain 'b' and resid 12 through 31 Processing helix chain 'b' and resid 32 through 36 Processing helix chain 'b' and resid 94 through 104 removed outlier: 4.057A pdb=" N ILE b 98 " --> pdb=" O HIS b 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU b 99 " --> pdb=" O TRP b 95 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N THR b 103 " --> pdb=" O GLU b 99 " (cutoff:3.500A) Processing helix chain 'b' and resid 110 through 130 Processing helix chain 'b' and resid 160 through 174 Processing helix chain 'b' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE b 195 " --> pdb=" O GLN b 191 " (cutoff:3.500A) Processing helix chain 'b' and resid 204 through 212 Processing helix chain 'c' and resid 12 through 31 Processing helix chain 'c' and resid 32 through 36 Processing helix chain 'c' and resid 94 through 104 removed outlier: 4.057A pdb=" N ILE c 98 " --> pdb=" O HIS c 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU c 99 " --> pdb=" O TRP c 95 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N THR c 103 " --> pdb=" O GLU c 99 " (cutoff:3.500A) Processing helix chain 'c' and resid 110 through 130 Processing helix chain 'c' and resid 160 through 174 Processing helix chain 'c' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE c 195 " --> pdb=" O GLN c 191 " (cutoff:3.500A) Processing helix chain 'c' and resid 204 through 212 Processing helix chain 'd' and resid 12 through 31 Processing helix chain 'd' and resid 32 through 36 Processing helix chain 'd' and resid 94 through 104 removed outlier: 4.058A pdb=" N ILE d 98 " --> pdb=" O HIS d 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU d 99 " --> pdb=" O TRP d 95 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N THR d 103 " --> pdb=" O GLU d 99 " (cutoff:3.500A) Processing helix chain 'd' and resid 110 through 130 Processing helix chain 'd' and resid 160 through 174 Processing helix chain 'd' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE d 195 " --> pdb=" O GLN d 191 " (cutoff:3.500A) Processing helix chain 'd' and resid 204 through 212 Processing helix chain 'e' and resid 12 through 31 Processing helix chain 'e' and resid 32 through 36 Processing helix chain 'e' and resid 94 through 104 removed outlier: 4.058A pdb=" N ILE e 98 " --> pdb=" O HIS e 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU e 99 " --> pdb=" O TRP e 95 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N THR e 103 " --> pdb=" O GLU e 99 " (cutoff:3.500A) Processing helix chain 'e' and resid 110 through 130 Processing helix chain 'e' and resid 160 through 174 Processing helix chain 'e' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE e 195 " --> pdb=" O GLN e 191 " (cutoff:3.500A) Processing helix chain 'e' and resid 204 through 212 Processing helix chain 'f' and resid 12 through 31 Processing helix chain 'f' and resid 32 through 36 Processing helix chain 'f' and resid 94 through 104 removed outlier: 4.057A pdb=" N ILE f 98 " --> pdb=" O HIS f 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU f 99 " --> pdb=" O TRP f 95 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N THR f 103 " --> pdb=" O GLU f 99 " (cutoff:3.500A) Processing helix chain 'f' and resid 110 through 130 Processing helix chain 'f' and resid 160 through 174 Processing helix chain 'f' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE f 195 " --> pdb=" O GLN f 191 " (cutoff:3.500A) Processing helix chain 'f' and resid 204 through 212 Processing helix chain 'g' and resid 12 through 31 Processing helix chain 'g' and resid 32 through 36 Processing helix chain 'g' and resid 94 through 104 removed outlier: 4.057A pdb=" N ILE g 98 " --> pdb=" O HIS g 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU g 99 " --> pdb=" O TRP g 95 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N THR g 103 " --> pdb=" O GLU g 99 " (cutoff:3.500A) Processing helix chain 'g' and resid 110 through 130 Processing helix chain 'g' and resid 160 through 174 Processing helix chain 'g' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE g 195 " --> pdb=" O GLN g 191 " (cutoff:3.500A) Processing helix chain 'g' and resid 204 through 212 Processing helix chain 'h' and resid 12 through 31 Processing helix chain 'h' and resid 32 through 36 Processing helix chain 'h' and resid 94 through 104 removed outlier: 4.057A pdb=" N ILE h 98 " --> pdb=" O HIS h 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU h 99 " --> pdb=" O TRP h 95 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N THR h 103 " --> pdb=" O GLU h 99 " (cutoff:3.500A) Processing helix chain 'h' and resid 110 through 130 Processing helix chain 'h' and resid 160 through 174 Processing helix chain 'h' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE h 195 " --> pdb=" O GLN h 191 " (cutoff:3.500A) Processing helix chain 'h' and resid 204 through 212 Processing helix chain 'i' and resid 12 through 31 Processing helix chain 'i' and resid 32 through 36 Processing helix chain 'i' and resid 94 through 104 removed outlier: 4.058A pdb=" N ILE i 98 " --> pdb=" O HIS i 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU i 99 " --> pdb=" O TRP i 95 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N THR i 103 " --> pdb=" O GLU i 99 " (cutoff:3.500A) Processing helix chain 'i' and resid 110 through 130 Processing helix chain 'i' and resid 160 through 174 Processing helix chain 'i' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE i 195 " --> pdb=" O GLN i 191 " (cutoff:3.500A) Processing helix chain 'i' and resid 204 through 212 Processing helix chain 'j' and resid 12 through 31 Processing helix chain 'j' and resid 32 through 36 Processing helix chain 'j' and resid 94 through 104 removed outlier: 4.058A pdb=" N ILE j 98 " --> pdb=" O HIS j 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU j 99 " --> pdb=" O TRP j 95 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N THR j 103 " --> pdb=" O GLU j 99 " (cutoff:3.500A) Processing helix chain 'j' and resid 110 through 130 Processing helix chain 'j' and resid 160 through 174 Processing helix chain 'j' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE j 195 " --> pdb=" O GLN j 191 " (cutoff:3.500A) Processing helix chain 'j' and resid 204 through 212 Processing helix chain 'k' and resid 12 through 31 Processing helix chain 'k' and resid 32 through 36 Processing helix chain 'k' and resid 94 through 104 removed outlier: 4.057A pdb=" N ILE k 98 " --> pdb=" O HIS k 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU k 99 " --> pdb=" O TRP k 95 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N THR k 103 " --> pdb=" O GLU k 99 " (cutoff:3.500A) Processing helix chain 'k' and resid 110 through 130 Processing helix chain 'k' and resid 160 through 174 Processing helix chain 'k' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE k 195 " --> pdb=" O GLN k 191 " (cutoff:3.500A) Processing helix chain 'k' and resid 204 through 212 Processing helix chain 'l' and resid 12 through 31 Processing helix chain 'l' and resid 32 through 36 Processing helix chain 'l' and resid 94 through 104 removed outlier: 4.057A pdb=" N ILE l 98 " --> pdb=" O HIS l 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU l 99 " --> pdb=" O TRP l 95 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N THR l 103 " --> pdb=" O GLU l 99 " (cutoff:3.500A) Processing helix chain 'l' and resid 110 through 130 Processing helix chain 'l' and resid 160 through 174 Processing helix chain 'l' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE l 195 " --> pdb=" O GLN l 191 " (cutoff:3.500A) Processing helix chain 'l' and resid 204 through 212 Processing helix chain 'm' and resid 12 through 31 Processing helix chain 'm' and resid 32 through 36 Processing helix chain 'm' and resid 94 through 104 removed outlier: 4.057A pdb=" N ILE m 98 " --> pdb=" O HIS m 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU m 99 " --> pdb=" O TRP m 95 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N THR m 103 " --> pdb=" O GLU m 99 " (cutoff:3.500A) Processing helix chain 'm' and resid 110 through 130 Processing helix chain 'm' and resid 160 through 174 Processing helix chain 'm' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE m 195 " --> pdb=" O GLN m 191 " (cutoff:3.500A) Processing helix chain 'm' and resid 204 through 212 Processing helix chain 'n' and resid 12 through 31 Processing helix chain 'n' and resid 32 through 36 Processing helix chain 'n' and resid 94 through 104 removed outlier: 4.058A pdb=" N ILE n 98 " --> pdb=" O HIS n 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU n 99 " --> pdb=" O TRP n 95 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N THR n 103 " --> pdb=" O GLU n 99 " (cutoff:3.500A) Processing helix chain 'n' and resid 110 through 130 Processing helix chain 'n' and resid 160 through 174 Processing helix chain 'n' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE n 195 " --> pdb=" O GLN n 191 " (cutoff:3.500A) Processing helix chain 'n' and resid 204 through 212 Processing helix chain 'o' and resid 12 through 31 Processing helix chain 'o' and resid 32 through 36 Processing helix chain 'o' and resid 94 through 104 removed outlier: 4.058A pdb=" N ILE o 98 " --> pdb=" O HIS o 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU o 99 " --> pdb=" O TRP o 95 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N THR o 103 " --> pdb=" O GLU o 99 " (cutoff:3.500A) Processing helix chain 'o' and resid 110 through 130 Processing helix chain 'o' and resid 160 through 174 Processing helix chain 'o' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE o 195 " --> pdb=" O GLN o 191 " (cutoff:3.500A) Processing helix chain 'o' and resid 204 through 212 Processing helix chain 'p' and resid 12 through 31 Processing helix chain 'p' and resid 32 through 36 Processing helix chain 'p' and resid 94 through 104 removed outlier: 4.057A pdb=" N ILE p 98 " --> pdb=" O HIS p 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU p 99 " --> pdb=" O TRP p 95 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N THR p 103 " --> pdb=" O GLU p 99 " (cutoff:3.500A) Processing helix chain 'p' and resid 110 through 130 Processing helix chain 'p' and resid 160 through 174 Processing helix chain 'p' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE p 195 " --> pdb=" O GLN p 191 " (cutoff:3.500A) Processing helix chain 'p' and resid 204 through 212 Processing helix chain 'q' and resid 12 through 31 Processing helix chain 'q' and resid 32 through 36 Processing helix chain 'q' and resid 94 through 104 removed outlier: 4.057A pdb=" N ILE q 98 " --> pdb=" O HIS q 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU q 99 " --> pdb=" O TRP q 95 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N THR q 103 " --> pdb=" O GLU q 99 " (cutoff:3.500A) Processing helix chain 'q' and resid 110 through 130 Processing helix chain 'q' and resid 160 through 174 Processing helix chain 'q' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE q 195 " --> pdb=" O GLN q 191 " (cutoff:3.500A) Processing helix chain 'q' and resid 204 through 212 Processing helix chain 'r' and resid 12 through 31 Processing helix chain 'r' and resid 32 through 36 Processing helix chain 'r' and resid 94 through 104 removed outlier: 4.057A pdb=" N ILE r 98 " --> pdb=" O HIS r 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU r 99 " --> pdb=" O TRP r 95 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N THR r 103 " --> pdb=" O GLU r 99 " (cutoff:3.500A) Processing helix chain 'r' and resid 110 through 130 Processing helix chain 'r' and resid 160 through 174 Processing helix chain 'r' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE r 195 " --> pdb=" O GLN r 191 " (cutoff:3.500A) Processing helix chain 'r' and resid 204 through 212 Processing helix chain 's' and resid 12 through 31 Processing helix chain 's' and resid 32 through 36 Processing helix chain 's' and resid 94 through 104 removed outlier: 4.058A pdb=" N ILE s 98 " --> pdb=" O HIS s 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU s 99 " --> pdb=" O TRP s 95 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N THR s 103 " --> pdb=" O GLU s 99 " (cutoff:3.500A) Processing helix chain 's' and resid 110 through 130 Processing helix chain 's' and resid 160 through 174 Processing helix chain 's' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE s 195 " --> pdb=" O GLN s 191 " (cutoff:3.500A) Processing helix chain 's' and resid 204 through 212 Processing helix chain 't' and resid 12 through 31 Processing helix chain 't' and resid 32 through 36 Processing helix chain 't' and resid 94 through 104 removed outlier: 4.058A pdb=" N ILE t 98 " --> pdb=" O HIS t 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU t 99 " --> pdb=" O TRP t 95 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N THR t 103 " --> pdb=" O GLU t 99 " (cutoff:3.500A) Processing helix chain 't' and resid 110 through 130 Processing helix chain 't' and resid 160 through 174 Processing helix chain 't' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE t 195 " --> pdb=" O GLN t 191 " (cutoff:3.500A) Processing helix chain 't' and resid 204 through 212 Processing helix chain 'u' and resid 12 through 31 Processing helix chain 'u' and resid 32 through 36 Processing helix chain 'u' and resid 94 through 104 removed outlier: 4.057A pdb=" N ILE u 98 " --> pdb=" O HIS u 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU u 99 " --> pdb=" O TRP u 95 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N THR u 103 " --> pdb=" O GLU u 99 " (cutoff:3.500A) Processing helix chain 'u' and resid 110 through 130 Processing helix chain 'u' and resid 160 through 174 Processing helix chain 'u' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE u 195 " --> pdb=" O GLN u 191 " (cutoff:3.500A) Processing helix chain 'u' and resid 204 through 212 Processing helix chain 'v' and resid 12 through 31 Processing helix chain 'v' and resid 32 through 36 Processing helix chain 'v' and resid 94 through 104 removed outlier: 4.057A pdb=" N ILE v 98 " --> pdb=" O HIS v 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU v 99 " --> pdb=" O TRP v 95 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N THR v 103 " --> pdb=" O GLU v 99 " (cutoff:3.500A) Processing helix chain 'v' and resid 110 through 130 Processing helix chain 'v' and resid 160 through 174 Processing helix chain 'v' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE v 195 " --> pdb=" O GLN v 191 " (cutoff:3.500A) Processing helix chain 'v' and resid 204 through 212 Processing helix chain 'w' and resid 12 through 31 Processing helix chain 'w' and resid 32 through 36 Processing helix chain 'w' and resid 94 through 104 removed outlier: 4.057A pdb=" N ILE w 98 " --> pdb=" O HIS w 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU w 99 " --> pdb=" O TRP w 95 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N THR w 103 " --> pdb=" O GLU w 99 " (cutoff:3.500A) Processing helix chain 'w' and resid 110 through 130 Processing helix chain 'w' and resid 160 through 174 Processing helix chain 'w' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE w 195 " --> pdb=" O GLN w 191 " (cutoff:3.500A) Processing helix chain 'w' and resid 204 through 212 Processing helix chain 'x' and resid 12 through 31 Processing helix chain 'x' and resid 32 through 36 Processing helix chain 'x' and resid 94 through 104 removed outlier: 4.058A pdb=" N ILE x 98 " --> pdb=" O HIS x 94 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU x 99 " --> pdb=" O TRP x 95 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N THR x 103 " --> pdb=" O GLU x 99 " (cutoff:3.500A) Processing helix chain 'x' and resid 110 through 130 Processing helix chain 'x' and resid 160 through 174 Processing helix chain 'x' and resid 185 through 195 removed outlier: 3.919A pdb=" N ILE x 195 " --> pdb=" O GLN x 191 " (cutoff:3.500A) Processing helix chain 'x' and resid 204 through 212 Processing sheet with id= 1, first strand: chain 'A' and resid 49 through 51 Processing sheet with id= 2, first strand: chain 'A' and resid 87 through 93 removed outlier: 3.530A pdb=" N LYS A 89 " --> pdb=" O VAL A 260 " (cutoff:3.500A) removed outlier: 5.546A pdb=" N ALA A 263 " --> pdb=" O ASP A 243 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ASP A 243 " --> pdb=" O ALA A 263 " (cutoff:3.500A) removed outlier: 9.197A pdb=" N LEU A 265 " --> pdb=" O SER A 241 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N SER A 241 " --> pdb=" O LEU A 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG A 267 " --> pdb=" O ALA A 239 " (cutoff:3.500A) removed outlier: 6.889A pdb=" N ALA A 239 " --> pdb=" O ARG A 267 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'A' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR A 216 " --> pdb=" O TYR A 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL A 182 " --> pdb=" O TYR A 216 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'B' and resid 49 through 51 Processing sheet with id= 5, first strand: chain 'B' and resid 87 through 93 removed outlier: 3.530A pdb=" N LYS B 89 " --> pdb=" O VAL B 260 " (cutoff:3.500A) removed outlier: 5.546A pdb=" N ALA B 263 " --> pdb=" O ASP B 243 " (cutoff:3.500A) removed outlier: 5.982A pdb=" N ASP B 243 " --> pdb=" O ALA B 263 " (cutoff:3.500A) removed outlier: 9.198A pdb=" N LEU B 265 " --> pdb=" O SER B 241 " (cutoff:3.500A) removed outlier: 7.338A pdb=" N SER B 241 " --> pdb=" O LEU B 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG B 267 " --> pdb=" O ALA B 239 " (cutoff:3.500A) removed outlier: 6.890A pdb=" N ALA B 239 " --> pdb=" O ARG B 267 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'B' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR B 216 " --> pdb=" O TYR B 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL B 182 " --> pdb=" O TYR B 216 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'C' and resid 49 through 51 Processing sheet with id= 8, first strand: chain 'C' and resid 87 through 93 removed outlier: 3.529A pdb=" N LYS C 89 " --> pdb=" O VAL C 260 " (cutoff:3.500A) removed outlier: 5.545A pdb=" N ALA C 263 " --> pdb=" O ASP C 243 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ASP C 243 " --> pdb=" O ALA C 263 " (cutoff:3.500A) removed outlier: 9.197A pdb=" N LEU C 265 " --> pdb=" O SER C 241 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N SER C 241 " --> pdb=" O LEU C 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG C 267 " --> pdb=" O ALA C 239 " (cutoff:3.500A) removed outlier: 6.890A pdb=" N ALA C 239 " --> pdb=" O ARG C 267 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'C' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR C 216 " --> pdb=" O TYR C 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL C 182 " --> pdb=" O TYR C 216 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'D' and resid 49 through 51 Processing sheet with id= 11, first strand: chain 'D' and resid 87 through 93 removed outlier: 3.530A pdb=" N LYS D 89 " --> pdb=" O VAL D 260 " (cutoff:3.500A) removed outlier: 5.545A pdb=" N ALA D 263 " --> pdb=" O ASP D 243 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ASP D 243 " --> pdb=" O ALA D 263 " (cutoff:3.500A) removed outlier: 9.197A pdb=" N LEU D 265 " --> pdb=" O SER D 241 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N SER D 241 " --> pdb=" O LEU D 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG D 267 " --> pdb=" O ALA D 239 " (cutoff:3.500A) removed outlier: 6.890A pdb=" N ALA D 239 " --> pdb=" O ARG D 267 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'D' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR D 216 " --> pdb=" O TYR D 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL D 182 " --> pdb=" O TYR D 216 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'E' and resid 49 through 51 Processing sheet with id= 14, first strand: chain 'E' and resid 87 through 93 removed outlier: 3.529A pdb=" N LYS E 89 " --> pdb=" O VAL E 260 " (cutoff:3.500A) removed outlier: 5.546A pdb=" N ALA E 263 " --> pdb=" O ASP E 243 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ASP E 243 " --> pdb=" O ALA E 263 " (cutoff:3.500A) removed outlier: 9.198A pdb=" N LEU E 265 " --> pdb=" O SER E 241 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N SER E 241 " --> pdb=" O LEU E 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG E 267 " --> pdb=" O ALA E 239 " (cutoff:3.500A) removed outlier: 6.889A pdb=" N ALA E 239 " --> pdb=" O ARG E 267 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'E' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR E 216 " --> pdb=" O TYR E 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL E 182 " --> pdb=" O TYR E 216 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'F' and resid 49 through 51 Processing sheet with id= 17, first strand: chain 'F' and resid 87 through 93 removed outlier: 3.530A pdb=" N LYS F 89 " --> pdb=" O VAL F 260 " (cutoff:3.500A) removed outlier: 5.546A pdb=" N ALA F 263 " --> pdb=" O ASP F 243 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ASP F 243 " --> pdb=" O ALA F 263 " (cutoff:3.500A) removed outlier: 9.197A pdb=" N LEU F 265 " --> pdb=" O SER F 241 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N SER F 241 " --> pdb=" O LEU F 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG F 267 " --> pdb=" O ALA F 239 " (cutoff:3.500A) removed outlier: 6.889A pdb=" N ALA F 239 " --> pdb=" O ARG F 267 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'F' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR F 216 " --> pdb=" O TYR F 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL F 182 " --> pdb=" O TYR F 216 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'G' and resid 49 through 51 Processing sheet with id= 20, first strand: chain 'G' and resid 87 through 93 removed outlier: 3.530A pdb=" N LYS G 89 " --> pdb=" O VAL G 260 " (cutoff:3.500A) removed outlier: 5.546A pdb=" N ALA G 263 " --> pdb=" O ASP G 243 " (cutoff:3.500A) removed outlier: 5.982A pdb=" N ASP G 243 " --> pdb=" O ALA G 263 " (cutoff:3.500A) removed outlier: 9.198A pdb=" N LEU G 265 " --> pdb=" O SER G 241 " (cutoff:3.500A) removed outlier: 7.338A pdb=" N SER G 241 " --> pdb=" O LEU G 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG G 267 " --> pdb=" O ALA G 239 " (cutoff:3.500A) removed outlier: 6.890A pdb=" N ALA G 239 " --> pdb=" O ARG G 267 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'G' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR G 216 " --> pdb=" O TYR G 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL G 182 " --> pdb=" O TYR G 216 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'H' and resid 49 through 51 Processing sheet with id= 23, first strand: chain 'H' and resid 87 through 93 removed outlier: 3.529A pdb=" N LYS H 89 " --> pdb=" O VAL H 260 " (cutoff:3.500A) removed outlier: 5.545A pdb=" N ALA H 263 " --> pdb=" O ASP H 243 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ASP H 243 " --> pdb=" O ALA H 263 " (cutoff:3.500A) removed outlier: 9.197A pdb=" N LEU H 265 " --> pdb=" O SER H 241 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N SER H 241 " --> pdb=" O LEU H 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG H 267 " --> pdb=" O ALA H 239 " (cutoff:3.500A) removed outlier: 6.890A pdb=" N ALA H 239 " --> pdb=" O ARG H 267 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'H' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR H 216 " --> pdb=" O TYR H 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL H 182 " --> pdb=" O TYR H 216 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'I' and resid 49 through 51 Processing sheet with id= 26, first strand: chain 'I' and resid 87 through 93 removed outlier: 3.530A pdb=" N LYS I 89 " --> pdb=" O VAL I 260 " (cutoff:3.500A) removed outlier: 5.545A pdb=" N ALA I 263 " --> pdb=" O ASP I 243 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ASP I 243 " --> pdb=" O ALA I 263 " (cutoff:3.500A) removed outlier: 9.197A pdb=" N LEU I 265 " --> pdb=" O SER I 241 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N SER I 241 " --> pdb=" O LEU I 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG I 267 " --> pdb=" O ALA I 239 " (cutoff:3.500A) removed outlier: 6.890A pdb=" N ALA I 239 " --> pdb=" O ARG I 267 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'I' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR I 216 " --> pdb=" O TYR I 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL I 182 " --> pdb=" O TYR I 216 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'J' and resid 49 through 51 Processing sheet with id= 29, first strand: chain 'J' and resid 87 through 93 removed outlier: 3.529A pdb=" N LYS J 89 " --> pdb=" O VAL J 260 " (cutoff:3.500A) removed outlier: 5.546A pdb=" N ALA J 263 " --> pdb=" O ASP J 243 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ASP J 243 " --> pdb=" O ALA J 263 " (cutoff:3.500A) removed outlier: 9.198A pdb=" N LEU J 265 " --> pdb=" O SER J 241 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N SER J 241 " --> pdb=" O LEU J 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG J 267 " --> pdb=" O ALA J 239 " (cutoff:3.500A) removed outlier: 6.889A pdb=" N ALA J 239 " --> pdb=" O ARG J 267 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'J' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR J 216 " --> pdb=" O TYR J 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL J 182 " --> pdb=" O TYR J 216 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'K' and resid 49 through 51 Processing sheet with id= 32, first strand: chain 'K' and resid 87 through 93 removed outlier: 3.530A pdb=" N LYS K 89 " --> pdb=" O VAL K 260 " (cutoff:3.500A) removed outlier: 5.546A pdb=" N ALA K 263 " --> pdb=" O ASP K 243 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ASP K 243 " --> pdb=" O ALA K 263 " (cutoff:3.500A) removed outlier: 9.197A pdb=" N LEU K 265 " --> pdb=" O SER K 241 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N SER K 241 " --> pdb=" O LEU K 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG K 267 " --> pdb=" O ALA K 239 " (cutoff:3.500A) removed outlier: 6.889A pdb=" N ALA K 239 " --> pdb=" O ARG K 267 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'K' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR K 216 " --> pdb=" O TYR K 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL K 182 " --> pdb=" O TYR K 216 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'L' and resid 49 through 51 Processing sheet with id= 35, first strand: chain 'L' and resid 87 through 93 removed outlier: 3.530A pdb=" N LYS L 89 " --> pdb=" O VAL L 260 " (cutoff:3.500A) removed outlier: 5.546A pdb=" N ALA L 263 " --> pdb=" O ASP L 243 " (cutoff:3.500A) removed outlier: 5.982A pdb=" N ASP L 243 " --> pdb=" O ALA L 263 " (cutoff:3.500A) removed outlier: 9.198A pdb=" N LEU L 265 " --> pdb=" O SER L 241 " (cutoff:3.500A) removed outlier: 7.338A pdb=" N SER L 241 " --> pdb=" O LEU L 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG L 267 " --> pdb=" O ALA L 239 " (cutoff:3.500A) removed outlier: 6.890A pdb=" N ALA L 239 " --> pdb=" O ARG L 267 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'L' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR L 216 " --> pdb=" O TYR L 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL L 182 " --> pdb=" O TYR L 216 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'M' and resid 49 through 51 Processing sheet with id= 38, first strand: chain 'M' and resid 87 through 93 removed outlier: 3.529A pdb=" N LYS M 89 " --> pdb=" O VAL M 260 " (cutoff:3.500A) removed outlier: 5.545A pdb=" N ALA M 263 " --> pdb=" O ASP M 243 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ASP M 243 " --> pdb=" O ALA M 263 " (cutoff:3.500A) removed outlier: 9.197A pdb=" N LEU M 265 " --> pdb=" O SER M 241 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N SER M 241 " --> pdb=" O LEU M 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG M 267 " --> pdb=" O ALA M 239 " (cutoff:3.500A) removed outlier: 6.890A pdb=" N ALA M 239 " --> pdb=" O ARG M 267 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'M' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR M 216 " --> pdb=" O TYR M 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL M 182 " --> pdb=" O TYR M 216 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'N' and resid 49 through 51 Processing sheet with id= 41, first strand: chain 'N' and resid 87 through 93 removed outlier: 3.530A pdb=" N LYS N 89 " --> pdb=" O VAL N 260 " (cutoff:3.500A) removed outlier: 5.545A pdb=" N ALA N 263 " --> pdb=" O ASP N 243 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ASP N 243 " --> pdb=" O ALA N 263 " (cutoff:3.500A) removed outlier: 9.197A pdb=" N LEU N 265 " --> pdb=" O SER N 241 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N SER N 241 " --> pdb=" O LEU N 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG N 267 " --> pdb=" O ALA N 239 " (cutoff:3.500A) removed outlier: 6.890A pdb=" N ALA N 239 " --> pdb=" O ARG N 267 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'N' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR N 216 " --> pdb=" O TYR N 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL N 182 " --> pdb=" O TYR N 216 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'O' and resid 49 through 51 Processing sheet with id= 44, first strand: chain 'O' and resid 87 through 93 removed outlier: 3.529A pdb=" N LYS O 89 " --> pdb=" O VAL O 260 " (cutoff:3.500A) removed outlier: 5.546A pdb=" N ALA O 263 " --> pdb=" O ASP O 243 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ASP O 243 " --> pdb=" O ALA O 263 " (cutoff:3.500A) removed outlier: 9.198A pdb=" N LEU O 265 " --> pdb=" O SER O 241 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N SER O 241 " --> pdb=" O LEU O 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG O 267 " --> pdb=" O ALA O 239 " (cutoff:3.500A) removed outlier: 6.889A pdb=" N ALA O 239 " --> pdb=" O ARG O 267 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'O' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR O 216 " --> pdb=" O TYR O 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL O 182 " --> pdb=" O TYR O 216 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'P' and resid 49 through 51 Processing sheet with id= 47, first strand: chain 'P' and resid 87 through 93 removed outlier: 3.530A pdb=" N LYS P 89 " --> pdb=" O VAL P 260 " (cutoff:3.500A) removed outlier: 5.546A pdb=" N ALA P 263 " --> pdb=" O ASP P 243 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ASP P 243 " --> pdb=" O ALA P 263 " (cutoff:3.500A) removed outlier: 9.197A pdb=" N LEU P 265 " --> pdb=" O SER P 241 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N SER P 241 " --> pdb=" O LEU P 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG P 267 " --> pdb=" O ALA P 239 " (cutoff:3.500A) removed outlier: 6.889A pdb=" N ALA P 239 " --> pdb=" O ARG P 267 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'P' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR P 216 " --> pdb=" O TYR P 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL P 182 " --> pdb=" O TYR P 216 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'Q' and resid 49 through 51 Processing sheet with id= 50, first strand: chain 'Q' and resid 87 through 93 removed outlier: 3.530A pdb=" N LYS Q 89 " --> pdb=" O VAL Q 260 " (cutoff:3.500A) removed outlier: 5.546A pdb=" N ALA Q 263 " --> pdb=" O ASP Q 243 " (cutoff:3.500A) removed outlier: 5.982A pdb=" N ASP Q 243 " --> pdb=" O ALA Q 263 " (cutoff:3.500A) removed outlier: 9.198A pdb=" N LEU Q 265 " --> pdb=" O SER Q 241 " (cutoff:3.500A) removed outlier: 7.338A pdb=" N SER Q 241 " --> pdb=" O LEU Q 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG Q 267 " --> pdb=" O ALA Q 239 " (cutoff:3.500A) removed outlier: 6.890A pdb=" N ALA Q 239 " --> pdb=" O ARG Q 267 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'Q' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR Q 216 " --> pdb=" O TYR Q 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL Q 182 " --> pdb=" O TYR Q 216 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'R' and resid 49 through 51 Processing sheet with id= 53, first strand: chain 'R' and resid 87 through 93 removed outlier: 3.529A pdb=" N LYS R 89 " --> pdb=" O VAL R 260 " (cutoff:3.500A) removed outlier: 5.545A pdb=" N ALA R 263 " --> pdb=" O ASP R 243 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ASP R 243 " --> pdb=" O ALA R 263 " (cutoff:3.500A) removed outlier: 9.197A pdb=" N LEU R 265 " --> pdb=" O SER R 241 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N SER R 241 " --> pdb=" O LEU R 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG R 267 " --> pdb=" O ALA R 239 " (cutoff:3.500A) removed outlier: 6.890A pdb=" N ALA R 239 " --> pdb=" O ARG R 267 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'R' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR R 216 " --> pdb=" O TYR R 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL R 182 " --> pdb=" O TYR R 216 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'S' and resid 49 through 51 Processing sheet with id= 56, first strand: chain 'S' and resid 87 through 93 removed outlier: 3.530A pdb=" N LYS S 89 " --> pdb=" O VAL S 260 " (cutoff:3.500A) removed outlier: 5.545A pdb=" N ALA S 263 " --> pdb=" O ASP S 243 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ASP S 243 " --> pdb=" O ALA S 263 " (cutoff:3.500A) removed outlier: 9.197A pdb=" N LEU S 265 " --> pdb=" O SER S 241 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N SER S 241 " --> pdb=" O LEU S 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG S 267 " --> pdb=" O ALA S 239 " (cutoff:3.500A) removed outlier: 6.890A pdb=" N ALA S 239 " --> pdb=" O ARG S 267 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'S' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR S 216 " --> pdb=" O TYR S 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL S 182 " --> pdb=" O TYR S 216 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'T' and resid 49 through 51 Processing sheet with id= 59, first strand: chain 'T' and resid 87 through 93 removed outlier: 3.529A pdb=" N LYS T 89 " --> pdb=" O VAL T 260 " (cutoff:3.500A) removed outlier: 5.546A pdb=" N ALA T 263 " --> pdb=" O ASP T 243 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ASP T 243 " --> pdb=" O ALA T 263 " (cutoff:3.500A) removed outlier: 9.198A pdb=" N LEU T 265 " --> pdb=" O SER T 241 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N SER T 241 " --> pdb=" O LEU T 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG T 267 " --> pdb=" O ALA T 239 " (cutoff:3.500A) removed outlier: 6.889A pdb=" N ALA T 239 " --> pdb=" O ARG T 267 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'T' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR T 216 " --> pdb=" O TYR T 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL T 182 " --> pdb=" O TYR T 216 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'U' and resid 49 through 51 Processing sheet with id= 62, first strand: chain 'U' and resid 87 through 93 removed outlier: 3.530A pdb=" N LYS U 89 " --> pdb=" O VAL U 260 " (cutoff:3.500A) removed outlier: 5.546A pdb=" N ALA U 263 " --> pdb=" O ASP U 243 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ASP U 243 " --> pdb=" O ALA U 263 " (cutoff:3.500A) removed outlier: 9.197A pdb=" N LEU U 265 " --> pdb=" O SER U 241 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N SER U 241 " --> pdb=" O LEU U 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG U 267 " --> pdb=" O ALA U 239 " (cutoff:3.500A) removed outlier: 6.889A pdb=" N ALA U 239 " --> pdb=" O ARG U 267 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'U' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR U 216 " --> pdb=" O TYR U 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL U 182 " --> pdb=" O TYR U 216 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'V' and resid 49 through 51 Processing sheet with id= 65, first strand: chain 'V' and resid 87 through 93 removed outlier: 3.530A pdb=" N LYS V 89 " --> pdb=" O VAL V 260 " (cutoff:3.500A) removed outlier: 5.546A pdb=" N ALA V 263 " --> pdb=" O ASP V 243 " (cutoff:3.500A) removed outlier: 5.982A pdb=" N ASP V 243 " --> pdb=" O ALA V 263 " (cutoff:3.500A) removed outlier: 9.198A pdb=" N LEU V 265 " --> pdb=" O SER V 241 " (cutoff:3.500A) removed outlier: 7.338A pdb=" N SER V 241 " --> pdb=" O LEU V 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG V 267 " --> pdb=" O ALA V 239 " (cutoff:3.500A) removed outlier: 6.890A pdb=" N ALA V 239 " --> pdb=" O ARG V 267 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'V' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR V 216 " --> pdb=" O TYR V 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL V 182 " --> pdb=" O TYR V 216 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'W' and resid 49 through 51 Processing sheet with id= 68, first strand: chain 'W' and resid 87 through 93 removed outlier: 3.529A pdb=" N LYS W 89 " --> pdb=" O VAL W 260 " (cutoff:3.500A) removed outlier: 5.545A pdb=" N ALA W 263 " --> pdb=" O ASP W 243 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ASP W 243 " --> pdb=" O ALA W 263 " (cutoff:3.500A) removed outlier: 9.197A pdb=" N LEU W 265 " --> pdb=" O SER W 241 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N SER W 241 " --> pdb=" O LEU W 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG W 267 " --> pdb=" O ALA W 239 " (cutoff:3.500A) removed outlier: 6.890A pdb=" N ALA W 239 " --> pdb=" O ARG W 267 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'W' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR W 216 " --> pdb=" O TYR W 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL W 182 " --> pdb=" O TYR W 216 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'X' and resid 49 through 51 Processing sheet with id= 71, first strand: chain 'X' and resid 87 through 93 removed outlier: 3.530A pdb=" N LYS X 89 " --> pdb=" O VAL X 260 " (cutoff:3.500A) removed outlier: 5.545A pdb=" N ALA X 263 " --> pdb=" O ASP X 243 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ASP X 243 " --> pdb=" O ALA X 263 " (cutoff:3.500A) removed outlier: 9.197A pdb=" N LEU X 265 " --> pdb=" O SER X 241 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N SER X 241 " --> pdb=" O LEU X 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG X 267 " --> pdb=" O ALA X 239 " (cutoff:3.500A) removed outlier: 6.890A pdb=" N ALA X 239 " --> pdb=" O ARG X 267 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'X' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR X 216 " --> pdb=" O TYR X 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL X 182 " --> pdb=" O TYR X 216 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain 'Y' and resid 49 through 51 Processing sheet with id= 74, first strand: chain 'Y' and resid 87 through 93 removed outlier: 3.529A pdb=" N LYS Y 89 " --> pdb=" O VAL Y 260 " (cutoff:3.500A) removed outlier: 5.546A pdb=" N ALA Y 263 " --> pdb=" O ASP Y 243 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ASP Y 243 " --> pdb=" O ALA Y 263 " (cutoff:3.500A) removed outlier: 9.198A pdb=" N LEU Y 265 " --> pdb=" O SER Y 241 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N SER Y 241 " --> pdb=" O LEU Y 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG Y 267 " --> pdb=" O ALA Y 239 " (cutoff:3.500A) removed outlier: 6.889A pdb=" N ALA Y 239 " --> pdb=" O ARG Y 267 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain 'Y' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR Y 216 " --> pdb=" O TYR Y 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL Y 182 " --> pdb=" O TYR Y 216 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain 'Z' and resid 49 through 51 Processing sheet with id= 77, first strand: chain 'Z' and resid 87 through 93 removed outlier: 3.530A pdb=" N LYS Z 89 " --> pdb=" O VAL Z 260 " (cutoff:3.500A) removed outlier: 5.546A pdb=" N ALA Z 263 " --> pdb=" O ASP Z 243 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ASP Z 243 " --> pdb=" O ALA Z 263 " (cutoff:3.500A) removed outlier: 9.197A pdb=" N LEU Z 265 " --> pdb=" O SER Z 241 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N SER Z 241 " --> pdb=" O LEU Z 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG Z 267 " --> pdb=" O ALA Z 239 " (cutoff:3.500A) removed outlier: 6.889A pdb=" N ALA Z 239 " --> pdb=" O ARG Z 267 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain 'Z' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR Z 216 " --> pdb=" O TYR Z 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL Z 182 " --> pdb=" O TYR Z 216 " (cutoff:3.500A) Processing sheet with id= 79, first strand: chain '0' and resid 49 through 51 Processing sheet with id= 80, first strand: chain '0' and resid 87 through 93 removed outlier: 3.530A pdb=" N LYS 0 89 " --> pdb=" O VAL 0 260 " (cutoff:3.500A) removed outlier: 5.546A pdb=" N ALA 0 263 " --> pdb=" O ASP 0 243 " (cutoff:3.500A) removed outlier: 5.982A pdb=" N ASP 0 243 " --> pdb=" O ALA 0 263 " (cutoff:3.500A) removed outlier: 9.198A pdb=" N LEU 0 265 " --> pdb=" O SER 0 241 " (cutoff:3.500A) removed outlier: 7.338A pdb=" N SER 0 241 " --> pdb=" O LEU 0 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG 0 267 " --> pdb=" O ALA 0 239 " (cutoff:3.500A) removed outlier: 6.890A pdb=" N ALA 0 239 " --> pdb=" O ARG 0 267 " (cutoff:3.500A) Processing sheet with id= 81, first strand: chain '0' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR 0 216 " --> pdb=" O TYR 0 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL 0 182 " --> pdb=" O TYR 0 216 " (cutoff:3.500A) Processing sheet with id= 82, first strand: chain '1' and resid 49 through 51 Processing sheet with id= 83, first strand: chain '1' and resid 87 through 93 removed outlier: 3.529A pdb=" N LYS 1 89 " --> pdb=" O VAL 1 260 " (cutoff:3.500A) removed outlier: 5.545A pdb=" N ALA 1 263 " --> pdb=" O ASP 1 243 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ASP 1 243 " --> pdb=" O ALA 1 263 " (cutoff:3.500A) removed outlier: 9.197A pdb=" N LEU 1 265 " --> pdb=" O SER 1 241 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N SER 1 241 " --> pdb=" O LEU 1 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG 1 267 " --> pdb=" O ALA 1 239 " (cutoff:3.500A) removed outlier: 6.890A pdb=" N ALA 1 239 " --> pdb=" O ARG 1 267 " (cutoff:3.500A) Processing sheet with id= 84, first strand: chain '1' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR 1 216 " --> pdb=" O TYR 1 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL 1 182 " --> pdb=" O TYR 1 216 " (cutoff:3.500A) Processing sheet with id= 85, first strand: chain '2' and resid 49 through 51 Processing sheet with id= 86, first strand: chain '2' and resid 87 through 93 removed outlier: 3.530A pdb=" N LYS 2 89 " --> pdb=" O VAL 2 260 " (cutoff:3.500A) removed outlier: 5.545A pdb=" N ALA 2 263 " --> pdb=" O ASP 2 243 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ASP 2 243 " --> pdb=" O ALA 2 263 " (cutoff:3.500A) removed outlier: 9.197A pdb=" N LEU 2 265 " --> pdb=" O SER 2 241 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N SER 2 241 " --> pdb=" O LEU 2 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG 2 267 " --> pdb=" O ALA 2 239 " (cutoff:3.500A) removed outlier: 6.890A pdb=" N ALA 2 239 " --> pdb=" O ARG 2 267 " (cutoff:3.500A) Processing sheet with id= 87, first strand: chain '2' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR 2 216 " --> pdb=" O TYR 2 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL 2 182 " --> pdb=" O TYR 2 216 " (cutoff:3.500A) Processing sheet with id= 88, first strand: chain '3' and resid 49 through 51 Processing sheet with id= 89, first strand: chain '3' and resid 87 through 93 removed outlier: 3.529A pdb=" N LYS 3 89 " --> pdb=" O VAL 3 260 " (cutoff:3.500A) removed outlier: 5.546A pdb=" N ALA 3 263 " --> pdb=" O ASP 3 243 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ASP 3 243 " --> pdb=" O ALA 3 263 " (cutoff:3.500A) removed outlier: 9.198A pdb=" N LEU 3 265 " --> pdb=" O SER 3 241 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N SER 3 241 " --> pdb=" O LEU 3 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG 3 267 " --> pdb=" O ALA 3 239 " (cutoff:3.500A) removed outlier: 6.889A pdb=" N ALA 3 239 " --> pdb=" O ARG 3 267 " (cutoff:3.500A) Processing sheet with id= 90, first strand: chain '3' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR 3 216 " --> pdb=" O TYR 3 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL 3 182 " --> pdb=" O TYR 3 216 " (cutoff:3.500A) Processing sheet with id= 91, first strand: chain '4' and resid 49 through 51 Processing sheet with id= 92, first strand: chain '4' and resid 87 through 93 removed outlier: 3.530A pdb=" N LYS 4 89 " --> pdb=" O VAL 4 260 " (cutoff:3.500A) removed outlier: 5.546A pdb=" N ALA 4 263 " --> pdb=" O ASP 4 243 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ASP 4 243 " --> pdb=" O ALA 4 263 " (cutoff:3.500A) removed outlier: 9.197A pdb=" N LEU 4 265 " --> pdb=" O SER 4 241 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N SER 4 241 " --> pdb=" O LEU 4 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG 4 267 " --> pdb=" O ALA 4 239 " (cutoff:3.500A) removed outlier: 6.889A pdb=" N ALA 4 239 " --> pdb=" O ARG 4 267 " (cutoff:3.500A) Processing sheet with id= 93, first strand: chain '4' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR 4 216 " --> pdb=" O TYR 4 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL 4 182 " --> pdb=" O TYR 4 216 " (cutoff:3.500A) Processing sheet with id= 94, first strand: chain '5' and resid 49 through 51 Processing sheet with id= 95, first strand: chain '5' and resid 87 through 93 removed outlier: 3.530A pdb=" N LYS 5 89 " --> pdb=" O VAL 5 260 " (cutoff:3.500A) removed outlier: 5.546A pdb=" N ALA 5 263 " --> pdb=" O ASP 5 243 " (cutoff:3.500A) removed outlier: 5.982A pdb=" N ASP 5 243 " --> pdb=" O ALA 5 263 " (cutoff:3.500A) removed outlier: 9.198A pdb=" N LEU 5 265 " --> pdb=" O SER 5 241 " (cutoff:3.500A) removed outlier: 7.338A pdb=" N SER 5 241 " --> pdb=" O LEU 5 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG 5 267 " --> pdb=" O ALA 5 239 " (cutoff:3.500A) removed outlier: 6.890A pdb=" N ALA 5 239 " --> pdb=" O ARG 5 267 " (cutoff:3.500A) Processing sheet with id= 96, first strand: chain '5' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR 5 216 " --> pdb=" O TYR 5 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL 5 182 " --> pdb=" O TYR 5 216 " (cutoff:3.500A) Processing sheet with id= 97, first strand: chain '6' and resid 49 through 51 Processing sheet with id= 98, first strand: chain '6' and resid 87 through 93 removed outlier: 3.529A pdb=" N LYS 6 89 " --> pdb=" O VAL 6 260 " (cutoff:3.500A) removed outlier: 5.545A pdb=" N ALA 6 263 " --> pdb=" O ASP 6 243 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ASP 6 243 " --> pdb=" O ALA 6 263 " (cutoff:3.500A) removed outlier: 9.197A pdb=" N LEU 6 265 " --> pdb=" O SER 6 241 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N SER 6 241 " --> pdb=" O LEU 6 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG 6 267 " --> pdb=" O ALA 6 239 " (cutoff:3.500A) removed outlier: 6.890A pdb=" N ALA 6 239 " --> pdb=" O ARG 6 267 " (cutoff:3.500A) Processing sheet with id= 99, first strand: chain '6' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR 6 216 " --> pdb=" O TYR 6 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL 6 182 " --> pdb=" O TYR 6 216 " (cutoff:3.500A) Processing sheet with id=100, first strand: chain '7' and resid 49 through 51 Processing sheet with id=101, first strand: chain '7' and resid 87 through 93 removed outlier: 3.530A pdb=" N LYS 7 89 " --> pdb=" O VAL 7 260 " (cutoff:3.500A) removed outlier: 5.545A pdb=" N ALA 7 263 " --> pdb=" O ASP 7 243 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ASP 7 243 " --> pdb=" O ALA 7 263 " (cutoff:3.500A) removed outlier: 9.197A pdb=" N LEU 7 265 " --> pdb=" O SER 7 241 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N SER 7 241 " --> pdb=" O LEU 7 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG 7 267 " --> pdb=" O ALA 7 239 " (cutoff:3.500A) removed outlier: 6.890A pdb=" N ALA 7 239 " --> pdb=" O ARG 7 267 " (cutoff:3.500A) Processing sheet with id=102, first strand: chain '7' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR 7 216 " --> pdb=" O TYR 7 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL 7 182 " --> pdb=" O TYR 7 216 " (cutoff:3.500A) Processing sheet with id=103, first strand: chain '8' and resid 49 through 51 Processing sheet with id=104, first strand: chain '8' and resid 87 through 93 removed outlier: 3.529A pdb=" N LYS 8 89 " --> pdb=" O VAL 8 260 " (cutoff:3.500A) removed outlier: 5.546A pdb=" N ALA 8 263 " --> pdb=" O ASP 8 243 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ASP 8 243 " --> pdb=" O ALA 8 263 " (cutoff:3.500A) removed outlier: 9.198A pdb=" N LEU 8 265 " --> pdb=" O SER 8 241 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N SER 8 241 " --> pdb=" O LEU 8 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG 8 267 " --> pdb=" O ALA 8 239 " (cutoff:3.500A) removed outlier: 6.889A pdb=" N ALA 8 239 " --> pdb=" O ARG 8 267 " (cutoff:3.500A) Processing sheet with id=105, first strand: chain '8' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR 8 216 " --> pdb=" O TYR 8 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL 8 182 " --> pdb=" O TYR 8 216 " (cutoff:3.500A) Processing sheet with id=106, first strand: chain '9' and resid 49 through 51 Processing sheet with id=107, first strand: chain '9' and resid 87 through 93 removed outlier: 3.530A pdb=" N LYS 9 89 " --> pdb=" O VAL 9 260 " (cutoff:3.500A) removed outlier: 5.546A pdb=" N ALA 9 263 " --> pdb=" O ASP 9 243 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ASP 9 243 " --> pdb=" O ALA 9 263 " (cutoff:3.500A) removed outlier: 9.197A pdb=" N LEU 9 265 " --> pdb=" O SER 9 241 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N SER 9 241 " --> pdb=" O LEU 9 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG 9 267 " --> pdb=" O ALA 9 239 " (cutoff:3.500A) removed outlier: 6.889A pdb=" N ALA 9 239 " --> pdb=" O ARG 9 267 " (cutoff:3.500A) Processing sheet with id=108, first strand: chain '9' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR 9 216 " --> pdb=" O TYR 9 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL 9 182 " --> pdb=" O TYR 9 216 " (cutoff:3.500A) Processing sheet with id=109, first strand: chain 'a' and resid 49 through 51 Processing sheet with id=110, first strand: chain 'a' and resid 87 through 93 removed outlier: 3.530A pdb=" N LYS a 89 " --> pdb=" O VAL a 260 " (cutoff:3.500A) removed outlier: 5.546A pdb=" N ALA a 263 " --> pdb=" O ASP a 243 " (cutoff:3.500A) removed outlier: 5.982A pdb=" N ASP a 243 " --> pdb=" O ALA a 263 " (cutoff:3.500A) removed outlier: 9.198A pdb=" N LEU a 265 " --> pdb=" O SER a 241 " (cutoff:3.500A) removed outlier: 7.338A pdb=" N SER a 241 " --> pdb=" O LEU a 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG a 267 " --> pdb=" O ALA a 239 " (cutoff:3.500A) removed outlier: 6.890A pdb=" N ALA a 239 " --> pdb=" O ARG a 267 " (cutoff:3.500A) Processing sheet with id=111, first strand: chain 'a' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR a 216 " --> pdb=" O TYR a 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL a 182 " --> pdb=" O TYR a 216 " (cutoff:3.500A) Processing sheet with id=112, first strand: chain 'b' and resid 49 through 51 Processing sheet with id=113, first strand: chain 'b' and resid 87 through 93 removed outlier: 3.529A pdb=" N LYS b 89 " --> pdb=" O VAL b 260 " (cutoff:3.500A) removed outlier: 5.545A pdb=" N ALA b 263 " --> pdb=" O ASP b 243 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ASP b 243 " --> pdb=" O ALA b 263 " (cutoff:3.500A) removed outlier: 9.197A pdb=" N LEU b 265 " --> pdb=" O SER b 241 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N SER b 241 " --> pdb=" O LEU b 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG b 267 " --> pdb=" O ALA b 239 " (cutoff:3.500A) removed outlier: 6.890A pdb=" N ALA b 239 " --> pdb=" O ARG b 267 " (cutoff:3.500A) Processing sheet with id=114, first strand: chain 'b' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR b 216 " --> pdb=" O TYR b 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL b 182 " --> pdb=" O TYR b 216 " (cutoff:3.500A) Processing sheet with id=115, first strand: chain 'c' and resid 49 through 51 Processing sheet with id=116, first strand: chain 'c' and resid 87 through 93 removed outlier: 3.530A pdb=" N LYS c 89 " --> pdb=" O VAL c 260 " (cutoff:3.500A) removed outlier: 5.545A pdb=" N ALA c 263 " --> pdb=" O ASP c 243 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ASP c 243 " --> pdb=" O ALA c 263 " (cutoff:3.500A) removed outlier: 9.197A pdb=" N LEU c 265 " --> pdb=" O SER c 241 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N SER c 241 " --> pdb=" O LEU c 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG c 267 " --> pdb=" O ALA c 239 " (cutoff:3.500A) removed outlier: 6.890A pdb=" N ALA c 239 " --> pdb=" O ARG c 267 " (cutoff:3.500A) Processing sheet with id=117, first strand: chain 'c' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR c 216 " --> pdb=" O TYR c 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL c 182 " --> pdb=" O TYR c 216 " (cutoff:3.500A) Processing sheet with id=118, first strand: chain 'd' and resid 49 through 51 Processing sheet with id=119, first strand: chain 'd' and resid 87 through 93 removed outlier: 3.529A pdb=" N LYS d 89 " --> pdb=" O VAL d 260 " (cutoff:3.500A) removed outlier: 5.546A pdb=" N ALA d 263 " --> pdb=" O ASP d 243 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ASP d 243 " --> pdb=" O ALA d 263 " (cutoff:3.500A) removed outlier: 9.198A pdb=" N LEU d 265 " --> pdb=" O SER d 241 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N SER d 241 " --> pdb=" O LEU d 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG d 267 " --> pdb=" O ALA d 239 " (cutoff:3.500A) removed outlier: 6.889A pdb=" N ALA d 239 " --> pdb=" O ARG d 267 " (cutoff:3.500A) Processing sheet with id=120, first strand: chain 'd' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR d 216 " --> pdb=" O TYR d 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL d 182 " --> pdb=" O TYR d 216 " (cutoff:3.500A) Processing sheet with id=121, first strand: chain 'e' and resid 49 through 51 Processing sheet with id=122, first strand: chain 'e' and resid 87 through 93 removed outlier: 3.530A pdb=" N LYS e 89 " --> pdb=" O VAL e 260 " (cutoff:3.500A) removed outlier: 5.546A pdb=" N ALA e 263 " --> pdb=" O ASP e 243 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ASP e 243 " --> pdb=" O ALA e 263 " (cutoff:3.500A) removed outlier: 9.197A pdb=" N LEU e 265 " --> pdb=" O SER e 241 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N SER e 241 " --> pdb=" O LEU e 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG e 267 " --> pdb=" O ALA e 239 " (cutoff:3.500A) removed outlier: 6.889A pdb=" N ALA e 239 " --> pdb=" O ARG e 267 " (cutoff:3.500A) Processing sheet with id=123, first strand: chain 'e' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR e 216 " --> pdb=" O TYR e 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL e 182 " --> pdb=" O TYR e 216 " (cutoff:3.500A) Processing sheet with id=124, first strand: chain 'f' and resid 49 through 51 Processing sheet with id=125, first strand: chain 'f' and resid 87 through 93 removed outlier: 3.530A pdb=" N LYS f 89 " --> pdb=" O VAL f 260 " (cutoff:3.500A) removed outlier: 5.546A pdb=" N ALA f 263 " --> pdb=" O ASP f 243 " (cutoff:3.500A) removed outlier: 5.982A pdb=" N ASP f 243 " --> pdb=" O ALA f 263 " (cutoff:3.500A) removed outlier: 9.198A pdb=" N LEU f 265 " --> pdb=" O SER f 241 " (cutoff:3.500A) removed outlier: 7.338A pdb=" N SER f 241 " --> pdb=" O LEU f 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG f 267 " --> pdb=" O ALA f 239 " (cutoff:3.500A) removed outlier: 6.890A pdb=" N ALA f 239 " --> pdb=" O ARG f 267 " (cutoff:3.500A) Processing sheet with id=126, first strand: chain 'f' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR f 216 " --> pdb=" O TYR f 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL f 182 " --> pdb=" O TYR f 216 " (cutoff:3.500A) Processing sheet with id=127, first strand: chain 'g' and resid 49 through 51 Processing sheet with id=128, first strand: chain 'g' and resid 87 through 93 removed outlier: 3.529A pdb=" N LYS g 89 " --> pdb=" O VAL g 260 " (cutoff:3.500A) removed outlier: 5.545A pdb=" N ALA g 263 " --> pdb=" O ASP g 243 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ASP g 243 " --> pdb=" O ALA g 263 " (cutoff:3.500A) removed outlier: 9.197A pdb=" N LEU g 265 " --> pdb=" O SER g 241 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N SER g 241 " --> pdb=" O LEU g 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG g 267 " --> pdb=" O ALA g 239 " (cutoff:3.500A) removed outlier: 6.890A pdb=" N ALA g 239 " --> pdb=" O ARG g 267 " (cutoff:3.500A) Processing sheet with id=129, first strand: chain 'g' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR g 216 " --> pdb=" O TYR g 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL g 182 " --> pdb=" O TYR g 216 " (cutoff:3.500A) Processing sheet with id=130, first strand: chain 'h' and resid 49 through 51 Processing sheet with id=131, first strand: chain 'h' and resid 87 through 93 removed outlier: 3.530A pdb=" N LYS h 89 " --> pdb=" O VAL h 260 " (cutoff:3.500A) removed outlier: 5.545A pdb=" N ALA h 263 " --> pdb=" O ASP h 243 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ASP h 243 " --> pdb=" O ALA h 263 " (cutoff:3.500A) removed outlier: 9.197A pdb=" N LEU h 265 " --> pdb=" O SER h 241 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N SER h 241 " --> pdb=" O LEU h 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG h 267 " --> pdb=" O ALA h 239 " (cutoff:3.500A) removed outlier: 6.890A pdb=" N ALA h 239 " --> pdb=" O ARG h 267 " (cutoff:3.500A) Processing sheet with id=132, first strand: chain 'h' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR h 216 " --> pdb=" O TYR h 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL h 182 " --> pdb=" O TYR h 216 " (cutoff:3.500A) Processing sheet with id=133, first strand: chain 'i' and resid 49 through 51 Processing sheet with id=134, first strand: chain 'i' and resid 87 through 93 removed outlier: 3.529A pdb=" N LYS i 89 " --> pdb=" O VAL i 260 " (cutoff:3.500A) removed outlier: 5.546A pdb=" N ALA i 263 " --> pdb=" O ASP i 243 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ASP i 243 " --> pdb=" O ALA i 263 " (cutoff:3.500A) removed outlier: 9.198A pdb=" N LEU i 265 " --> pdb=" O SER i 241 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N SER i 241 " --> pdb=" O LEU i 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG i 267 " --> pdb=" O ALA i 239 " (cutoff:3.500A) removed outlier: 6.889A pdb=" N ALA i 239 " --> pdb=" O ARG i 267 " (cutoff:3.500A) Processing sheet with id=135, first strand: chain 'i' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR i 216 " --> pdb=" O TYR i 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL i 182 " --> pdb=" O TYR i 216 " (cutoff:3.500A) Processing sheet with id=136, first strand: chain 'j' and resid 49 through 51 Processing sheet with id=137, first strand: chain 'j' and resid 87 through 93 removed outlier: 3.530A pdb=" N LYS j 89 " --> pdb=" O VAL j 260 " (cutoff:3.500A) removed outlier: 5.546A pdb=" N ALA j 263 " --> pdb=" O ASP j 243 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ASP j 243 " --> pdb=" O ALA j 263 " (cutoff:3.500A) removed outlier: 9.197A pdb=" N LEU j 265 " --> pdb=" O SER j 241 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N SER j 241 " --> pdb=" O LEU j 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG j 267 " --> pdb=" O ALA j 239 " (cutoff:3.500A) removed outlier: 6.889A pdb=" N ALA j 239 " --> pdb=" O ARG j 267 " (cutoff:3.500A) Processing sheet with id=138, first strand: chain 'j' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR j 216 " --> pdb=" O TYR j 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL j 182 " --> pdb=" O TYR j 216 " (cutoff:3.500A) Processing sheet with id=139, first strand: chain 'k' and resid 49 through 51 Processing sheet with id=140, first strand: chain 'k' and resid 87 through 93 removed outlier: 3.530A pdb=" N LYS k 89 " --> pdb=" O VAL k 260 " (cutoff:3.500A) removed outlier: 5.546A pdb=" N ALA k 263 " --> pdb=" O ASP k 243 " (cutoff:3.500A) removed outlier: 5.982A pdb=" N ASP k 243 " --> pdb=" O ALA k 263 " (cutoff:3.500A) removed outlier: 9.198A pdb=" N LEU k 265 " --> pdb=" O SER k 241 " (cutoff:3.500A) removed outlier: 7.338A pdb=" N SER k 241 " --> pdb=" O LEU k 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG k 267 " --> pdb=" O ALA k 239 " (cutoff:3.500A) removed outlier: 6.890A pdb=" N ALA k 239 " --> pdb=" O ARG k 267 " (cutoff:3.500A) Processing sheet with id=141, first strand: chain 'k' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR k 216 " --> pdb=" O TYR k 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL k 182 " --> pdb=" O TYR k 216 " (cutoff:3.500A) Processing sheet with id=142, first strand: chain 'l' and resid 49 through 51 Processing sheet with id=143, first strand: chain 'l' and resid 87 through 93 removed outlier: 3.529A pdb=" N LYS l 89 " --> pdb=" O VAL l 260 " (cutoff:3.500A) removed outlier: 5.545A pdb=" N ALA l 263 " --> pdb=" O ASP l 243 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ASP l 243 " --> pdb=" O ALA l 263 " (cutoff:3.500A) removed outlier: 9.197A pdb=" N LEU l 265 " --> pdb=" O SER l 241 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N SER l 241 " --> pdb=" O LEU l 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG l 267 " --> pdb=" O ALA l 239 " (cutoff:3.500A) removed outlier: 6.890A pdb=" N ALA l 239 " --> pdb=" O ARG l 267 " (cutoff:3.500A) Processing sheet with id=144, first strand: chain 'l' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR l 216 " --> pdb=" O TYR l 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL l 182 " --> pdb=" O TYR l 216 " (cutoff:3.500A) Processing sheet with id=145, first strand: chain 'm' and resid 49 through 51 Processing sheet with id=146, first strand: chain 'm' and resid 87 through 93 removed outlier: 3.530A pdb=" N LYS m 89 " --> pdb=" O VAL m 260 " (cutoff:3.500A) removed outlier: 5.545A pdb=" N ALA m 263 " --> pdb=" O ASP m 243 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ASP m 243 " --> pdb=" O ALA m 263 " (cutoff:3.500A) removed outlier: 9.197A pdb=" N LEU m 265 " --> pdb=" O SER m 241 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N SER m 241 " --> pdb=" O LEU m 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG m 267 " --> pdb=" O ALA m 239 " (cutoff:3.500A) removed outlier: 6.890A pdb=" N ALA m 239 " --> pdb=" O ARG m 267 " (cutoff:3.500A) Processing sheet with id=147, first strand: chain 'm' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR m 216 " --> pdb=" O TYR m 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL m 182 " --> pdb=" O TYR m 216 " (cutoff:3.500A) Processing sheet with id=148, first strand: chain 'n' and resid 49 through 51 Processing sheet with id=149, first strand: chain 'n' and resid 87 through 93 removed outlier: 3.529A pdb=" N LYS n 89 " --> pdb=" O VAL n 260 " (cutoff:3.500A) removed outlier: 5.546A pdb=" N ALA n 263 " --> pdb=" O ASP n 243 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ASP n 243 " --> pdb=" O ALA n 263 " (cutoff:3.500A) removed outlier: 9.198A pdb=" N LEU n 265 " --> pdb=" O SER n 241 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N SER n 241 " --> pdb=" O LEU n 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG n 267 " --> pdb=" O ALA n 239 " (cutoff:3.500A) removed outlier: 6.889A pdb=" N ALA n 239 " --> pdb=" O ARG n 267 " (cutoff:3.500A) Processing sheet with id=150, first strand: chain 'n' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR n 216 " --> pdb=" O TYR n 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL n 182 " --> pdb=" O TYR n 216 " (cutoff:3.500A) Processing sheet with id=151, first strand: chain 'o' and resid 49 through 51 Processing sheet with id=152, first strand: chain 'o' and resid 87 through 93 removed outlier: 3.530A pdb=" N LYS o 89 " --> pdb=" O VAL o 260 " (cutoff:3.500A) removed outlier: 5.546A pdb=" N ALA o 263 " --> pdb=" O ASP o 243 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ASP o 243 " --> pdb=" O ALA o 263 " (cutoff:3.500A) removed outlier: 9.197A pdb=" N LEU o 265 " --> pdb=" O SER o 241 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N SER o 241 " --> pdb=" O LEU o 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG o 267 " --> pdb=" O ALA o 239 " (cutoff:3.500A) removed outlier: 6.889A pdb=" N ALA o 239 " --> pdb=" O ARG o 267 " (cutoff:3.500A) Processing sheet with id=153, first strand: chain 'o' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR o 216 " --> pdb=" O TYR o 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL o 182 " --> pdb=" O TYR o 216 " (cutoff:3.500A) Processing sheet with id=154, first strand: chain 'p' and resid 49 through 51 Processing sheet with id=155, first strand: chain 'p' and resid 87 through 93 removed outlier: 3.530A pdb=" N LYS p 89 " --> pdb=" O VAL p 260 " (cutoff:3.500A) removed outlier: 5.546A pdb=" N ALA p 263 " --> pdb=" O ASP p 243 " (cutoff:3.500A) removed outlier: 5.982A pdb=" N ASP p 243 " --> pdb=" O ALA p 263 " (cutoff:3.500A) removed outlier: 9.198A pdb=" N LEU p 265 " --> pdb=" O SER p 241 " (cutoff:3.500A) removed outlier: 7.338A pdb=" N SER p 241 " --> pdb=" O LEU p 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG p 267 " --> pdb=" O ALA p 239 " (cutoff:3.500A) removed outlier: 6.890A pdb=" N ALA p 239 " --> pdb=" O ARG p 267 " (cutoff:3.500A) Processing sheet with id=156, first strand: chain 'p' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR p 216 " --> pdb=" O TYR p 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL p 182 " --> pdb=" O TYR p 216 " (cutoff:3.500A) Processing sheet with id=157, first strand: chain 'q' and resid 49 through 51 Processing sheet with id=158, first strand: chain 'q' and resid 87 through 93 removed outlier: 3.529A pdb=" N LYS q 89 " --> pdb=" O VAL q 260 " (cutoff:3.500A) removed outlier: 5.545A pdb=" N ALA q 263 " --> pdb=" O ASP q 243 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ASP q 243 " --> pdb=" O ALA q 263 " (cutoff:3.500A) removed outlier: 9.197A pdb=" N LEU q 265 " --> pdb=" O SER q 241 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N SER q 241 " --> pdb=" O LEU q 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG q 267 " --> pdb=" O ALA q 239 " (cutoff:3.500A) removed outlier: 6.890A pdb=" N ALA q 239 " --> pdb=" O ARG q 267 " (cutoff:3.500A) Processing sheet with id=159, first strand: chain 'q' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR q 216 " --> pdb=" O TYR q 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL q 182 " --> pdb=" O TYR q 216 " (cutoff:3.500A) Processing sheet with id=160, first strand: chain 'r' and resid 49 through 51 Processing sheet with id=161, first strand: chain 'r' and resid 87 through 93 removed outlier: 3.530A pdb=" N LYS r 89 " --> pdb=" O VAL r 260 " (cutoff:3.500A) removed outlier: 5.545A pdb=" N ALA r 263 " --> pdb=" O ASP r 243 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ASP r 243 " --> pdb=" O ALA r 263 " (cutoff:3.500A) removed outlier: 9.197A pdb=" N LEU r 265 " --> pdb=" O SER r 241 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N SER r 241 " --> pdb=" O LEU r 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG r 267 " --> pdb=" O ALA r 239 " (cutoff:3.500A) removed outlier: 6.890A pdb=" N ALA r 239 " --> pdb=" O ARG r 267 " (cutoff:3.500A) Processing sheet with id=162, first strand: chain 'r' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR r 216 " --> pdb=" O TYR r 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL r 182 " --> pdb=" O TYR r 216 " (cutoff:3.500A) Processing sheet with id=163, first strand: chain 's' and resid 49 through 51 Processing sheet with id=164, first strand: chain 's' and resid 87 through 93 removed outlier: 3.529A pdb=" N LYS s 89 " --> pdb=" O VAL s 260 " (cutoff:3.500A) removed outlier: 5.546A pdb=" N ALA s 263 " --> pdb=" O ASP s 243 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ASP s 243 " --> pdb=" O ALA s 263 " (cutoff:3.500A) removed outlier: 9.198A pdb=" N LEU s 265 " --> pdb=" O SER s 241 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N SER s 241 " --> pdb=" O LEU s 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG s 267 " --> pdb=" O ALA s 239 " (cutoff:3.500A) removed outlier: 6.889A pdb=" N ALA s 239 " --> pdb=" O ARG s 267 " (cutoff:3.500A) Processing sheet with id=165, first strand: chain 's' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR s 216 " --> pdb=" O TYR s 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL s 182 " --> pdb=" O TYR s 216 " (cutoff:3.500A) Processing sheet with id=166, first strand: chain 't' and resid 49 through 51 Processing sheet with id=167, first strand: chain 't' and resid 87 through 93 removed outlier: 3.530A pdb=" N LYS t 89 " --> pdb=" O VAL t 260 " (cutoff:3.500A) removed outlier: 5.546A pdb=" N ALA t 263 " --> pdb=" O ASP t 243 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ASP t 243 " --> pdb=" O ALA t 263 " (cutoff:3.500A) removed outlier: 9.197A pdb=" N LEU t 265 " --> pdb=" O SER t 241 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N SER t 241 " --> pdb=" O LEU t 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG t 267 " --> pdb=" O ALA t 239 " (cutoff:3.500A) removed outlier: 6.889A pdb=" N ALA t 239 " --> pdb=" O ARG t 267 " (cutoff:3.500A) Processing sheet with id=168, first strand: chain 't' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR t 216 " --> pdb=" O TYR t 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL t 182 " --> pdb=" O TYR t 216 " (cutoff:3.500A) Processing sheet with id=169, first strand: chain 'u' and resid 49 through 51 Processing sheet with id=170, first strand: chain 'u' and resid 87 through 93 removed outlier: 3.530A pdb=" N LYS u 89 " --> pdb=" O VAL u 260 " (cutoff:3.500A) removed outlier: 5.546A pdb=" N ALA u 263 " --> pdb=" O ASP u 243 " (cutoff:3.500A) removed outlier: 5.982A pdb=" N ASP u 243 " --> pdb=" O ALA u 263 " (cutoff:3.500A) removed outlier: 9.198A pdb=" N LEU u 265 " --> pdb=" O SER u 241 " (cutoff:3.500A) removed outlier: 7.338A pdb=" N SER u 241 " --> pdb=" O LEU u 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG u 267 " --> pdb=" O ALA u 239 " (cutoff:3.500A) removed outlier: 6.890A pdb=" N ALA u 239 " --> pdb=" O ARG u 267 " (cutoff:3.500A) Processing sheet with id=171, first strand: chain 'u' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR u 216 " --> pdb=" O TYR u 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL u 182 " --> pdb=" O TYR u 216 " (cutoff:3.500A) Processing sheet with id=172, first strand: chain 'v' and resid 49 through 51 Processing sheet with id=173, first strand: chain 'v' and resid 87 through 93 removed outlier: 3.529A pdb=" N LYS v 89 " --> pdb=" O VAL v 260 " (cutoff:3.500A) removed outlier: 5.545A pdb=" N ALA v 263 " --> pdb=" O ASP v 243 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ASP v 243 " --> pdb=" O ALA v 263 " (cutoff:3.500A) removed outlier: 9.197A pdb=" N LEU v 265 " --> pdb=" O SER v 241 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N SER v 241 " --> pdb=" O LEU v 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG v 267 " --> pdb=" O ALA v 239 " (cutoff:3.500A) removed outlier: 6.890A pdb=" N ALA v 239 " --> pdb=" O ARG v 267 " (cutoff:3.500A) Processing sheet with id=174, first strand: chain 'v' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR v 216 " --> pdb=" O TYR v 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL v 182 " --> pdb=" O TYR v 216 " (cutoff:3.500A) Processing sheet with id=175, first strand: chain 'w' and resid 49 through 51 Processing sheet with id=176, first strand: chain 'w' and resid 87 through 93 removed outlier: 3.530A pdb=" N LYS w 89 " --> pdb=" O VAL w 260 " (cutoff:3.500A) removed outlier: 5.545A pdb=" N ALA w 263 " --> pdb=" O ASP w 243 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ASP w 243 " --> pdb=" O ALA w 263 " (cutoff:3.500A) removed outlier: 9.197A pdb=" N LEU w 265 " --> pdb=" O SER w 241 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N SER w 241 " --> pdb=" O LEU w 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG w 267 " --> pdb=" O ALA w 239 " (cutoff:3.500A) removed outlier: 6.890A pdb=" N ALA w 239 " --> pdb=" O ARG w 267 " (cutoff:3.500A) Processing sheet with id=177, first strand: chain 'w' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR w 216 " --> pdb=" O TYR w 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL w 182 " --> pdb=" O TYR w 216 " (cutoff:3.500A) Processing sheet with id=178, first strand: chain 'x' and resid 49 through 51 Processing sheet with id=179, first strand: chain 'x' and resid 87 through 93 removed outlier: 3.529A pdb=" N LYS x 89 " --> pdb=" O VAL x 260 " (cutoff:3.500A) removed outlier: 5.546A pdb=" N ALA x 263 " --> pdb=" O ASP x 243 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ASP x 243 " --> pdb=" O ALA x 263 " (cutoff:3.500A) removed outlier: 9.198A pdb=" N LEU x 265 " --> pdb=" O SER x 241 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N SER x 241 " --> pdb=" O LEU x 265 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ARG x 267 " --> pdb=" O ALA x 239 " (cutoff:3.500A) removed outlier: 6.889A pdb=" N ALA x 239 " --> pdb=" O ARG x 267 " (cutoff:3.500A) Processing sheet with id=180, first strand: chain 'x' and resid 215 through 217 removed outlier: 8.668A pdb=" N TYR x 216 " --> pdb=" O TYR x 180 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL x 182 " --> pdb=" O TYR x 216 " (cutoff:3.500A) 4560 hydrogen bonds defined for protein. 12960 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 46.70 Time building geometry restraints manager: 35.92 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 41580 1.34 - 1.46: 20340 1.46 - 1.57: 62040 1.57 - 1.69: 0 1.69 - 1.80: 960 Bond restraints: 124920 Sorted by residual: bond pdb=" CB VAL V 227 " pdb=" CG1 VAL V 227 " ideal model delta sigma weight residual 1.521 1.472 0.049 3.30e-02 9.18e+02 2.18e+00 bond pdb=" CB VAL B 227 " pdb=" CG1 VAL B 227 " ideal model delta sigma weight residual 1.521 1.472 0.049 3.30e-02 9.18e+02 2.18e+00 bond pdb=" CB VAL 5 227 " pdb=" CG1 VAL 5 227 " ideal model delta sigma weight residual 1.521 1.472 0.049 3.30e-02 9.18e+02 2.18e+00 bond pdb=" CB VAL k 227 " pdb=" CG1 VAL k 227 " ideal model delta sigma weight residual 1.521 1.472 0.049 3.30e-02 9.18e+02 2.18e+00 bond pdb=" CB VAL a 227 " pdb=" CG1 VAL a 227 " ideal model delta sigma weight residual 1.521 1.472 0.049 3.30e-02 9.18e+02 2.18e+00 ... (remaining 124915 not shown) Histogram of bond angle deviations from ideal: 98.83 - 105.86: 2700 105.86 - 112.88: 66816 112.88 - 119.91: 41388 119.91 - 126.94: 57216 126.94 - 133.96: 1440 Bond angle restraints: 169560 Sorted by residual: angle pdb=" C GLU k 197 " pdb=" N LYS k 198 " pdb=" CA LYS k 198 " ideal model delta sigma weight residual 121.90 114.98 6.92 1.26e+00 6.30e-01 3.01e+01 angle pdb=" C GLU V 197 " pdb=" N LYS V 198 " pdb=" CA LYS V 198 " ideal model delta sigma weight residual 121.90 114.98 6.92 1.26e+00 6.30e-01 3.01e+01 angle pdb=" C GLU B 197 " pdb=" N LYS B 198 " pdb=" CA LYS B 198 " ideal model delta sigma weight residual 121.90 114.98 6.92 1.26e+00 6.30e-01 3.01e+01 angle pdb=" C GLU L 197 " pdb=" N LYS L 198 " pdb=" CA LYS L 198 " ideal model delta sigma weight residual 121.90 114.98 6.92 1.26e+00 6.30e-01 3.01e+01 angle pdb=" C GLU G 197 " pdb=" N LYS G 198 " pdb=" CA LYS G 198 " ideal model delta sigma weight residual 121.90 114.98 6.92 1.26e+00 6.30e-01 3.01e+01 ... (remaining 169555 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 15.14: 64704 15.14 - 30.28: 6756 30.28 - 45.42: 2100 45.42 - 60.56: 600 60.56 - 75.69: 240 Dihedral angle restraints: 74400 sinusoidal: 28980 harmonic: 45420 Sorted by residual: dihedral pdb=" CA HIS s 6 " pdb=" C HIS s 6 " pdb=" N ALA s 7 " pdb=" CA ALA s 7 " ideal model delta harmonic sigma weight residual 180.00 -150.40 -29.60 0 5.00e+00 4.00e-02 3.51e+01 dihedral pdb=" CA HIS J 6 " pdb=" C HIS J 6 " pdb=" N ALA J 7 " pdb=" CA ALA J 7 " ideal model delta harmonic sigma weight residual -180.00 -150.40 -29.60 0 5.00e+00 4.00e-02 3.51e+01 dihedral pdb=" CA HIS x 6 " pdb=" C HIS x 6 " pdb=" N ALA x 7 " pdb=" CA ALA x 7 " ideal model delta harmonic sigma weight residual -180.00 -150.40 -29.60 0 5.00e+00 4.00e-02 3.51e+01 ... (remaining 74397 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.024: 8112 0.024 - 0.048: 6420 0.048 - 0.073: 2544 0.073 - 0.097: 1176 0.097 - 0.121: 828 Chirality restraints: 19080 Sorted by residual: chirality pdb=" CA ILE V 84 " pdb=" N ILE V 84 " pdb=" C ILE V 84 " pdb=" CB ILE V 84 " both_signs ideal model delta sigma weight residual False 2.43 2.55 -0.12 2.00e-01 2.50e+01 3.66e-01 chirality pdb=" CA ILE k 84 " pdb=" N ILE k 84 " pdb=" C ILE k 84 " pdb=" CB ILE k 84 " both_signs ideal model delta sigma weight residual False 2.43 2.55 -0.12 2.00e-01 2.50e+01 3.66e-01 chirality pdb=" CA ILE Q 84 " pdb=" N ILE Q 84 " pdb=" C ILE Q 84 " pdb=" CB ILE Q 84 " both_signs ideal model delta sigma weight residual False 2.43 2.55 -0.12 2.00e-01 2.50e+01 3.66e-01 ... (remaining 19077 not shown) Planarity restraints: 22140 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C MET 4 106 " 0.069 5.00e-02 4.00e+02 1.04e-01 1.71e+01 pdb=" N PRO 4 107 " -0.179 5.00e-02 4.00e+02 pdb=" CA PRO 4 107 " 0.053 5.00e-02 4.00e+02 pdb=" CD PRO 4 107 " 0.057 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C MET F 106 " 0.069 5.00e-02 4.00e+02 1.04e-01 1.71e+01 pdb=" N PRO F 107 " -0.179 5.00e-02 4.00e+02 pdb=" CA PRO F 107 " 0.053 5.00e-02 4.00e+02 pdb=" CD PRO F 107 " 0.057 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C MET Z 106 " 0.069 5.00e-02 4.00e+02 1.04e-01 1.71e+01 pdb=" N PRO Z 107 " -0.179 5.00e-02 4.00e+02 pdb=" CA PRO Z 107 " 0.053 5.00e-02 4.00e+02 pdb=" CD PRO Z 107 " 0.057 5.00e-02 4.00e+02 ... (remaining 22137 not shown) Histogram of nonbonded interaction distances: 0.83 - 1.64: 180 1.64 - 2.46: 840 2.46 - 3.27: 132288 3.27 - 4.09: 283542 4.09 - 4.90: 526746 Warning: very small nonbonded interaction distances. Nonbonded interactions: 943596 Sorted by model distance: nonbonded pdb=" CE MET C 73 " pdb=" OH TYR f 88 " model vdw 0.827 3.460 nonbonded pdb=" CE MET R 73 " pdb=" OH TYR p 88 " model vdw 0.827 3.460 nonbonded pdb=" OH TYR 0 88 " pdb=" CE MET q 73 " model vdw 0.827 3.460 nonbonded pdb=" CE MET M 73 " pdb=" OH TYR k 88 " model vdw 0.827 3.460 nonbonded pdb=" OH TYR V 88 " pdb=" CE MET g 73 " model vdw 0.827 3.460 ... (remaining 943591 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 '1' selection = chain '2' selection = chain '3' selection = chain '4' selection = chain '5' selection = chain '6' selection = chain '7' selection = chain '8' selection = chain '9' selection = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = chain 'W' selection = chain 'X' selection = chain 'Y' selection = chain 'Z' selection = chain 'a' selection = chain 'b' selection = chain 'c' selection = chain 'd' selection = chain 'e' selection = chain 'f' selection = chain 'g' selection = chain 'h' selection = chain 'i' selection = chain 'j' selection = chain 'k' selection = chain 'l' selection = chain 'm' selection = chain 'n' selection = chain 'o' selection = chain 'p' selection = chain 'q' selection = chain 'r' selection = chain 's' selection = chain 't' selection = chain 'u' selection = chain 'v' selection = chain 'w' selection = chain 'x' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 0.410 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.070 Extract box with map and model: 2.240 Check model and map are aligned: 1.250 Set scattering table: 0.740 Process input model: 229.330 Find NCS groups from input model: 6.640 Set up NCS constraints: 1.580 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.550 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 244.830 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8235 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 : 0.006 0.049 124920 Z= 0.391 Angle : 0.778 6.917 169560 Z= 0.457 Chirality : 0.044 0.121 19080 Planarity : 0.007 0.104 22140 Dihedral : 15.498 75.694 45360 Min Nonbonded Distance : 0.827 Molprobity Statistics. All-atom Clashscore : 18.73 Ramachandran Plot: Outliers : 0.00 % Allowed : 14.56 % Favored : 85.44 % Rotamer: Outliers : 0.00 % Allowed : 0.48 % Favored : 99.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.41 (0.06), residues: 15660 helix: 1.08 (0.07), residues: 4980 sheet: -2.79 (0.08), residues: 3000 loop : -3.03 (0.06), residues: 7680 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP B 95 HIS 0.007 0.001 HIS s 6 PHE 0.047 0.003 PHE e 161 TYR 0.021 0.002 TYR g 52 ARG 0.004 0.001 ARG C 259 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31320 Ramachandran restraints generated. 15660 Oldfield, 0 Emsley, 15660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31320 Ramachandran restraints generated. 15660 Oldfield, 0 Emsley, 15660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3504 residues out of total 12900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 3504 time to evaluate : 9.859 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: A 2 ASP cc_start: 0.7386 (t70) cc_final: 0.7172 (t70) REVERT: A 124 GLU cc_start: 0.7568 (tp30) cc_final: 0.7329 (tp30) REVERT: A 126 GLU cc_start: 0.8712 (tm-30) cc_final: 0.8291 (tm-30) REVERT: A 132 ASP cc_start: 0.8314 (t70) cc_final: 0.7933 (t0) REVERT: A 205 GLU cc_start: 0.8099 (tp30) cc_final: 0.7627 (tp30) REVERT: B 124 GLU cc_start: 0.7686 (tp30) cc_final: 0.7124 (tp30) REVERT: B 126 GLU cc_start: 0.8776 (tm-30) cc_final: 0.8370 (tm-30) REVERT: B 264 LEU cc_start: 0.8668 (mt) cc_final: 0.8434 (mt) REVERT: C 125 ASP cc_start: 0.8875 (m-30) cc_final: 0.8638 (m-30) REVERT: C 126 GLU cc_start: 0.8770 (tm-30) cc_final: 0.7956 (tp30) REVERT: D 124 GLU cc_start: 0.7629 (tp30) cc_final: 0.7363 (tp30) REVERT: D 126 GLU cc_start: 0.8771 (tm-30) cc_final: 0.7935 (tp30) REVERT: E 106 MET cc_start: 0.7205 (mmp) cc_final: 0.6897 (mmp) REVERT: E 126 GLU cc_start: 0.8807 (tm-30) cc_final: 0.8257 (tp30) REVERT: E 245 VAL cc_start: 0.9392 (t) cc_final: 0.9157 (m) REVERT: E 264 LEU cc_start: 0.8665 (mt) cc_final: 0.8461 (mt) REVERT: F 2 ASP cc_start: 0.7386 (t70) cc_final: 0.7172 (t70) REVERT: F 124 GLU cc_start: 0.7568 (tp30) cc_final: 0.7331 (tp30) REVERT: F 126 GLU cc_start: 0.8713 (tm-30) cc_final: 0.8290 (tm-30) REVERT: F 132 ASP cc_start: 0.8319 (t70) cc_final: 0.7937 (t0) REVERT: F 205 GLU cc_start: 0.8099 (tp30) cc_final: 0.7627 (tp30) REVERT: G 124 GLU cc_start: 0.7684 (tp30) cc_final: 0.7119 (tp30) REVERT: G 126 GLU cc_start: 0.8778 (tm-30) cc_final: 0.8371 (tm-30) REVERT: G 264 LEU cc_start: 0.8672 (mt) cc_final: 0.8438 (mt) REVERT: H 125 ASP cc_start: 0.8875 (m-30) cc_final: 0.8641 (m-30) REVERT: H 126 GLU cc_start: 0.8772 (tm-30) cc_final: 0.7961 (tp30) REVERT: I 124 GLU cc_start: 0.7626 (tp30) cc_final: 0.7362 (tp30) REVERT: I 126 GLU cc_start: 0.8771 (tm-30) cc_final: 0.7934 (tp30) REVERT: J 106 MET cc_start: 0.7206 (mmp) cc_final: 0.6900 (mmp) REVERT: J 126 GLU cc_start: 0.8806 (tm-30) cc_final: 0.8257 (tp30) REVERT: J 245 VAL cc_start: 0.9395 (t) cc_final: 0.9159 (m) REVERT: J 264 LEU cc_start: 0.8662 (mt) cc_final: 0.8459 (mt) REVERT: K 2 ASP cc_start: 0.7381 (t70) cc_final: 0.7169 (t70) REVERT: K 124 GLU cc_start: 0.7563 (tp30) cc_final: 0.7328 (tp30) REVERT: K 126 GLU cc_start: 0.8712 (tm-30) cc_final: 0.8293 (tm-30) REVERT: K 132 ASP cc_start: 0.8318 (t70) cc_final: 0.7934 (t0) REVERT: K 205 GLU cc_start: 0.8098 (tp30) cc_final: 0.7627 (tp30) REVERT: L 124 GLU cc_start: 0.7685 (tp30) cc_final: 0.7121 (tp30) REVERT: L 126 GLU cc_start: 0.8778 (tm-30) cc_final: 0.8372 (tm-30) REVERT: L 264 LEU cc_start: 0.8670 (mt) cc_final: 0.8439 (mt) REVERT: M 125 ASP cc_start: 0.8876 (m-30) cc_final: 0.8640 (m-30) REVERT: M 126 GLU cc_start: 0.8768 (tm-30) cc_final: 0.7953 (tp30) REVERT: N 124 GLU cc_start: 0.7628 (tp30) cc_final: 0.7361 (tp30) REVERT: N 126 GLU cc_start: 0.8771 (tm-30) cc_final: 0.7935 (tp30) REVERT: O 106 MET cc_start: 0.7206 (mmp) cc_final: 0.6898 (mmp) REVERT: O 126 GLU cc_start: 0.8807 (tm-30) cc_final: 0.8256 (tp30) REVERT: O 245 VAL cc_start: 0.9393 (t) cc_final: 0.9156 (m) REVERT: O 264 LEU cc_start: 0.8661 (mt) cc_final: 0.8455 (mt) REVERT: P 2 ASP cc_start: 0.7385 (t70) cc_final: 0.7172 (t70) REVERT: P 124 GLU cc_start: 0.7566 (tp30) cc_final: 0.7327 (tp30) REVERT: P 126 GLU cc_start: 0.8713 (tm-30) cc_final: 0.8292 (tm-30) REVERT: P 132 ASP cc_start: 0.8319 (t70) cc_final: 0.7935 (t0) REVERT: P 205 GLU cc_start: 0.8104 (tp30) cc_final: 0.7633 (tp30) REVERT: Q 124 GLU cc_start: 0.7680 (tp30) cc_final: 0.7119 (tp30) REVERT: Q 126 GLU cc_start: 0.8777 (tm-30) cc_final: 0.8369 (tm-30) REVERT: Q 264 LEU cc_start: 0.8666 (mt) cc_final: 0.8435 (mt) REVERT: R 125 ASP cc_start: 0.8874 (m-30) cc_final: 0.8639 (m-30) REVERT: R 126 GLU cc_start: 0.8770 (tm-30) cc_final: 0.7957 (tp30) REVERT: S 124 GLU cc_start: 0.7625 (tp30) cc_final: 0.7361 (tp30) REVERT: S 126 GLU cc_start: 0.8772 (tm-30) cc_final: 0.7939 (tp30) REVERT: T 106 MET cc_start: 0.7205 (mmp) cc_final: 0.6897 (mmp) REVERT: T 126 GLU cc_start: 0.8807 (tm-30) cc_final: 0.8258 (tp30) REVERT: T 245 VAL cc_start: 0.9392 (t) cc_final: 0.9158 (m) REVERT: T 264 LEU cc_start: 0.8661 (mt) cc_final: 0.8456 (mt) REVERT: U 2 ASP cc_start: 0.7385 (t70) cc_final: 0.7172 (t70) REVERT: U 124 GLU cc_start: 0.7566 (tp30) cc_final: 0.7327 (tp30) REVERT: U 126 GLU cc_start: 0.8713 (tm-30) cc_final: 0.8292 (tm-30) REVERT: U 132 ASP cc_start: 0.8319 (t70) cc_final: 0.7935 (t0) REVERT: U 205 GLU cc_start: 0.8105 (tp30) cc_final: 0.7634 (tp30) REVERT: V 124 GLU cc_start: 0.7680 (tp30) cc_final: 0.7119 (tp30) REVERT: V 126 GLU cc_start: 0.8777 (tm-30) cc_final: 0.8369 (tm-30) REVERT: V 264 LEU cc_start: 0.8666 (mt) cc_final: 0.8435 (mt) REVERT: W 125 ASP cc_start: 0.8874 (m-30) cc_final: 0.8639 (m-30) REVERT: W 126 GLU cc_start: 0.8770 (tm-30) cc_final: 0.7957 (tp30) REVERT: X 124 GLU cc_start: 0.7626 (tp30) cc_final: 0.7361 (tp30) REVERT: X 126 GLU cc_start: 0.8772 (tm-30) cc_final: 0.7939 (tp30) REVERT: Y 106 MET cc_start: 0.7205 (mmp) cc_final: 0.6897 (mmp) REVERT: Y 126 GLU cc_start: 0.8807 (tm-30) cc_final: 0.8258 (tp30) REVERT: Y 245 VAL cc_start: 0.9392 (t) cc_final: 0.9158 (m) REVERT: Y 264 LEU cc_start: 0.8661 (mt) cc_final: 0.8457 (mt) REVERT: Z 2 ASP cc_start: 0.7381 (t70) cc_final: 0.7169 (t70) REVERT: Z 124 GLU cc_start: 0.7563 (tp30) cc_final: 0.7328 (tp30) REVERT: Z 126 GLU cc_start: 0.8712 (tm-30) cc_final: 0.8293 (tm-30) REVERT: Z 132 ASP cc_start: 0.8318 (t70) cc_final: 0.7934 (t0) REVERT: Z 205 GLU cc_start: 0.8098 (tp30) cc_final: 0.7627 (tp30) REVERT: 0 124 GLU cc_start: 0.7685 (tp30) cc_final: 0.7121 (tp30) REVERT: 0 126 GLU cc_start: 0.8778 (tm-30) cc_final: 0.8372 (tm-30) REVERT: 0 264 LEU cc_start: 0.8670 (mt) cc_final: 0.8439 (mt) REVERT: 1 125 ASP cc_start: 0.8876 (m-30) cc_final: 0.8640 (m-30) REVERT: 1 126 GLU cc_start: 0.8768 (tm-30) cc_final: 0.7953 (tp30) REVERT: 2 124 GLU cc_start: 0.7628 (tp30) cc_final: 0.7361 (tp30) REVERT: 2 126 GLU cc_start: 0.8771 (tm-30) cc_final: 0.7935 (tp30) REVERT: 3 106 MET cc_start: 0.7206 (mmp) cc_final: 0.6898 (mmp) REVERT: 3 126 GLU cc_start: 0.8807 (tm-30) cc_final: 0.8256 (tp30) REVERT: 3 245 VAL cc_start: 0.9393 (t) cc_final: 0.9156 (m) REVERT: 3 264 LEU cc_start: 0.8661 (mt) cc_final: 0.8456 (mt) REVERT: 4 2 ASP cc_start: 0.7386 (t70) cc_final: 0.7172 (t70) REVERT: 4 124 GLU cc_start: 0.7568 (tp30) cc_final: 0.7331 (tp30) REVERT: 4 126 GLU cc_start: 0.8713 (tm-30) cc_final: 0.8290 (tm-30) REVERT: 4 132 ASP cc_start: 0.8319 (t70) cc_final: 0.7937 (t0) REVERT: 4 205 GLU cc_start: 0.8099 (tp30) cc_final: 0.7627 (tp30) REVERT: 5 124 GLU cc_start: 0.7684 (tp30) cc_final: 0.7119 (tp30) REVERT: 5 126 GLU cc_start: 0.8778 (tm-30) cc_final: 0.8371 (tm-30) REVERT: 5 264 LEU cc_start: 0.8672 (mt) cc_final: 0.8438 (mt) REVERT: 6 125 ASP cc_start: 0.8875 (m-30) cc_final: 0.8641 (m-30) REVERT: 6 126 GLU cc_start: 0.8772 (tm-30) cc_final: 0.7960 (tp30) REVERT: 7 124 GLU cc_start: 0.7626 (tp30) cc_final: 0.7362 (tp30) REVERT: 7 126 GLU cc_start: 0.8771 (tm-30) cc_final: 0.7934 (tp30) REVERT: 8 106 MET cc_start: 0.7206 (mmp) cc_final: 0.6900 (mmp) REVERT: 8 126 GLU cc_start: 0.8806 (tm-30) cc_final: 0.8257 (tp30) REVERT: 8 245 VAL cc_start: 0.9395 (t) cc_final: 0.9159 (m) REVERT: 8 264 LEU cc_start: 0.8663 (mt) cc_final: 0.8459 (mt) REVERT: 9 2 ASP cc_start: 0.7386 (t70) cc_final: 0.7172 (t70) REVERT: 9 124 GLU cc_start: 0.7568 (tp30) cc_final: 0.7329 (tp30) REVERT: 9 126 GLU cc_start: 0.8712 (tm-30) cc_final: 0.8291 (tm-30) REVERT: 9 132 ASP cc_start: 0.8314 (t70) cc_final: 0.7933 (t0) REVERT: 9 205 GLU cc_start: 0.8099 (tp30) cc_final: 0.7627 (tp30) REVERT: a 124 GLU cc_start: 0.7686 (tp30) cc_final: 0.7124 (tp30) REVERT: a 126 GLU cc_start: 0.8776 (tm-30) cc_final: 0.8370 (tm-30) REVERT: a 264 LEU cc_start: 0.8668 (mt) cc_final: 0.8434 (mt) REVERT: b 125 ASP cc_start: 0.8875 (m-30) cc_final: 0.8639 (m-30) REVERT: b 126 GLU cc_start: 0.8770 (tm-30) cc_final: 0.7956 (tp30) REVERT: c 124 GLU cc_start: 0.7629 (tp30) cc_final: 0.7363 (tp30) REVERT: c 126 GLU cc_start: 0.8771 (tm-30) cc_final: 0.7935 (tp30) REVERT: d 106 MET cc_start: 0.7205 (mmp) cc_final: 0.6897 (mmp) REVERT: d 126 GLU cc_start: 0.8807 (tm-30) cc_final: 0.8257 (tp30) REVERT: d 245 VAL cc_start: 0.9392 (t) cc_final: 0.9157 (m) REVERT: d 264 LEU cc_start: 0.8665 (mt) cc_final: 0.8461 (mt) REVERT: e 2 ASP cc_start: 0.7381 (t70) cc_final: 0.7169 (t70) REVERT: e 124 GLU cc_start: 0.7563 (tp30) cc_final: 0.7328 (tp30) REVERT: e 126 GLU cc_start: 0.8712 (tm-30) cc_final: 0.8293 (tm-30) REVERT: e 132 ASP cc_start: 0.8318 (t70) cc_final: 0.7934 (t0) REVERT: e 205 GLU cc_start: 0.8098 (tp30) cc_final: 0.7627 (tp30) REVERT: f 124 GLU cc_start: 0.7685 (tp30) cc_final: 0.7121 (tp30) REVERT: f 126 GLU cc_start: 0.8778 (tm-30) cc_final: 0.8372 (tm-30) REVERT: f 264 LEU cc_start: 0.8670 (mt) cc_final: 0.8439 (mt) REVERT: g 125 ASP cc_start: 0.8876 (m-30) cc_final: 0.8640 (m-30) REVERT: g 126 GLU cc_start: 0.8768 (tm-30) cc_final: 0.7953 (tp30) REVERT: h 124 GLU cc_start: 0.7628 (tp30) cc_final: 0.7361 (tp30) REVERT: h 126 GLU cc_start: 0.8771 (tm-30) cc_final: 0.7935 (tp30) REVERT: i 106 MET cc_start: 0.7206 (mmp) cc_final: 0.6898 (mmp) REVERT: i 126 GLU cc_start: 0.8807 (tm-30) cc_final: 0.8256 (tp30) REVERT: i 245 VAL cc_start: 0.9393 (t) cc_final: 0.9156 (m) REVERT: i 264 LEU cc_start: 0.8661 (mt) cc_final: 0.8455 (mt) REVERT: j 2 ASP cc_start: 0.7385 (t70) cc_final: 0.7172 (t70) REVERT: j 124 GLU cc_start: 0.7566 (tp30) cc_final: 0.7327 (tp30) REVERT: j 126 GLU cc_start: 0.8713 (tm-30) cc_final: 0.8292 (tm-30) REVERT: j 132 ASP cc_start: 0.8319 (t70) cc_final: 0.7935 (t0) REVERT: j 205 GLU cc_start: 0.8104 (tp30) cc_final: 0.7633 (tp30) REVERT: k 124 GLU cc_start: 0.7680 (tp30) cc_final: 0.7119 (tp30) REVERT: k 126 GLU cc_start: 0.8777 (tm-30) cc_final: 0.8369 (tm-30) REVERT: k 264 LEU cc_start: 0.8666 (mt) cc_final: 0.8435 (mt) REVERT: l 125 ASP cc_start: 0.8874 (m-30) cc_final: 0.8638 (m-30) REVERT: l 126 GLU cc_start: 0.8770 (tm-30) cc_final: 0.7957 (tp30) REVERT: m 124 GLU cc_start: 0.7626 (tp30) cc_final: 0.7361 (tp30) REVERT: m 126 GLU cc_start: 0.8772 (tm-30) cc_final: 0.7939 (tp30) REVERT: n 106 MET cc_start: 0.7205 (mmp) cc_final: 0.6897 (mmp) REVERT: n 126 GLU cc_start: 0.8807 (tm-30) cc_final: 0.8258 (tp30) REVERT: n 245 VAL cc_start: 0.9392 (t) cc_final: 0.9158 (m) REVERT: n 264 LEU cc_start: 0.8661 (mt) cc_final: 0.8456 (mt) REVERT: o 2 ASP cc_start: 0.7386 (t70) cc_final: 0.7172 (t70) REVERT: o 124 GLU cc_start: 0.7568 (tp30) cc_final: 0.7329 (tp30) REVERT: o 126 GLU cc_start: 0.8712 (tm-30) cc_final: 0.8291 (tm-30) REVERT: o 132 ASP cc_start: 0.8314 (t70) cc_final: 0.7933 (t0) REVERT: o 205 GLU cc_start: 0.8099 (tp30) cc_final: 0.7627 (tp30) REVERT: p 124 GLU cc_start: 0.7686 (tp30) cc_final: 0.7123 (tp30) REVERT: p 126 GLU cc_start: 0.8776 (tm-30) cc_final: 0.8370 (tm-30) REVERT: p 264 LEU cc_start: 0.8668 (mt) cc_final: 0.8434 (mt) REVERT: q 125 ASP cc_start: 0.8875 (m-30) cc_final: 0.8638 (m-30) REVERT: q 126 GLU cc_start: 0.8770 (tm-30) cc_final: 0.7956 (tp30) REVERT: r 124 GLU cc_start: 0.7629 (tp30) cc_final: 0.7363 (tp30) REVERT: r 126 GLU cc_start: 0.8772 (tm-30) cc_final: 0.7935 (tp30) REVERT: s 106 MET cc_start: 0.7205 (mmp) cc_final: 0.6897 (mmp) REVERT: s 126 GLU cc_start: 0.8807 (tm-30) cc_final: 0.8257 (tp30) REVERT: s 245 VAL cc_start: 0.9392 (t) cc_final: 0.9157 (m) REVERT: s 264 LEU cc_start: 0.8665 (mt) cc_final: 0.8461 (mt) REVERT: t 2 ASP cc_start: 0.7386 (t70) cc_final: 0.7172 (t70) REVERT: t 124 GLU cc_start: 0.7568 (tp30) cc_final: 0.7331 (tp30) REVERT: t 126 GLU cc_start: 0.8713 (tm-30) cc_final: 0.8290 (tm-30) REVERT: t 132 ASP cc_start: 0.8319 (t70) cc_final: 0.7937 (t0) REVERT: t 205 GLU cc_start: 0.8099 (tp30) cc_final: 0.7627 (tp30) REVERT: u 124 GLU cc_start: 0.7684 (tp30) cc_final: 0.7119 (tp30) REVERT: u 126 GLU cc_start: 0.8778 (tm-30) cc_final: 0.8371 (tm-30) REVERT: u 264 LEU cc_start: 0.8672 (mt) cc_final: 0.8438 (mt) REVERT: v 125 ASP cc_start: 0.8875 (m-30) cc_final: 0.8641 (m-30) REVERT: v 126 GLU cc_start: 0.8772 (tm-30) cc_final: 0.7960 (tp30) REVERT: w 124 GLU cc_start: 0.7626 (tp30) cc_final: 0.7362 (tp30) REVERT: w 126 GLU cc_start: 0.8771 (tm-30) cc_final: 0.7934 (tp30) REVERT: x 106 MET cc_start: 0.7206 (mmp) cc_final: 0.6900 (mmp) REVERT: x 126 GLU cc_start: 0.8806 (tm-30) cc_final: 0.8257 (tp30) REVERT: x 245 VAL cc_start: 0.9395 (t) cc_final: 0.9159 (m) REVERT: x 264 LEU cc_start: 0.8662 (mt) cc_final: 0.8459 (mt) outliers start: 0 outliers final: 0 residues processed: 3504 average time/residue: 0.9329 time to fit residues: 5800.1056 Evaluate side-chains 2700 residues out of total 12900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2700 time to evaluate : 9.845 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1317 optimal weight: 20.0000 chunk 1182 optimal weight: 1.9990 chunk 656 optimal weight: 0.9980 chunk 403 optimal weight: 0.4980 chunk 797 optimal weight: 20.0000 chunk 631 optimal weight: 1.9990 chunk 1222 optimal weight: 10.0000 chunk 473 optimal weight: 9.9990 chunk 743 optimal weight: 9.9990 chunk 910 optimal weight: 10.0000 chunk 1416 optimal weight: 5.9990 overall best weight: 2.2986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 6 HIS A 105 ASN B 6 HIS B 105 ASN B 193 HIS C 6 HIS C 105 ASN C 193 HIS D 6 HIS ** D 105 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 193 HIS E 6 HIS E 105 ASN E 193 HIS F 6 HIS ** F 105 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 6 HIS G 105 ASN G 193 HIS H 6 HIS ** H 105 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 193 HIS I 6 HIS ** I 105 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 193 HIS J 6 HIS ** J 105 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 193 HIS K 6 HIS ** K 105 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 6 HIS L 105 ASN L 193 HIS M 6 HIS ** M 105 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 193 HIS N 6 HIS ** N 105 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 193 HIS O 6 HIS ** O 105 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 193 HIS P 6 HIS P 105 ASN Q 6 HIS Q 105 ASN Q 193 HIS R 6 HIS ** R 105 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 193 HIS S 6 HIS ** S 105 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 193 HIS T 6 HIS T 105 ASN T 193 HIS U 6 HIS ** U 105 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 6 HIS V 105 ASN V 193 HIS W 6 HIS ** W 105 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 193 HIS X 6 HIS X 105 ASN X 193 HIS Y 6 HIS ** Y 105 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 193 HIS Z 6 HIS ** Z 105 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 6 HIS 0 105 ASN 0 193 HIS 1 6 HIS ** 1 105 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 193 HIS 2 6 HIS ** 2 105 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 193 HIS 3 6 HIS ** 3 105 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 193 HIS 4 6 HIS ** 4 105 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 6 HIS 5 105 ASN 5 193 HIS 6 6 HIS ** 6 105 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 193 HIS 7 6 HIS ** 7 105 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 193 HIS 8 6 HIS 8 105 ASN 8 193 HIS 9 6 HIS 9 105 ASN a 6 HIS a 105 ASN a 193 HIS b 6 HIS ** b 105 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 193 HIS c 6 HIS ** c 105 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 193 HIS d 6 HIS d 105 ASN d 193 HIS e 6 HIS ** e 105 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 6 HIS f 105 ASN f 193 HIS g 6 HIS ** g 105 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 193 HIS h 6 HIS ** h 105 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 193 HIS i 6 HIS ** i 105 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 193 HIS j 6 HIS j 105 ASN k 6 HIS k 105 ASN k 193 HIS l 6 HIS ** l 105 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 193 HIS m 6 HIS ** m 105 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 193 HIS n 6 HIS ** n 105 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 193 HIS o 6 HIS ** o 105 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 6 HIS p 105 ASN p 193 HIS q 6 HIS ** q 105 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 193 HIS r 6 HIS ** r 105 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 193 HIS s 6 HIS ** s 105 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** s 193 HIS t 6 HIS t 105 ASN u 6 HIS u 105 ASN u 193 HIS v 6 HIS ** v 105 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 193 HIS w 6 HIS ** w 105 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 193 HIS x 6 HIS x 105 ASN x 193 HIS Total number of N/Q/H flips: 132 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8156 moved from start: 0.1666 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 124920 Z= 0.210 Angle : 0.661 6.614 169560 Z= 0.349 Chirality : 0.043 0.136 19080 Planarity : 0.005 0.072 22140 Dihedral : 5.611 30.054 17580 Min Nonbonded Distance : 2.228 Molprobity Statistics. All-atom Clashscore : 10.71 Ramachandran Plot: Outliers : 0.00 % Allowed : 12.95 % Favored : 87.05 % Rotamer: Outliers : 1.63 % Allowed : 9.29 % Favored : 89.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.08 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.15 (0.06), residues: 15660 helix: 1.32 (0.07), residues: 4980 sheet: -2.46 (0.08), residues: 3540 loop : -2.97 (0.06), residues: 7140 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP n 95 HIS 0.007 0.002 HIS d 104 PHE 0.027 0.003 PHE h 161 TYR 0.014 0.002 TYR T 88 ARG 0.004 0.000 ARG N 102 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31320 Ramachandran restraints generated. 15660 Oldfield, 0 Emsley, 15660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31320 Ramachandran restraints generated. 15660 Oldfield, 0 Emsley, 15660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3592 residues out of total 12900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 204 poor density : 3388 time to evaluate : 11.308 Fit side-chains REVERT: A 99 GLU cc_start: 0.8272 (tp30) cc_final: 0.7971 (tp30) REVERT: A 102 ARG cc_start: 0.8291 (ttp80) cc_final: 0.7583 (ttp80) REVERT: A 124 GLU cc_start: 0.7361 (tp30) cc_final: 0.6958 (tp30) REVERT: A 126 GLU cc_start: 0.8630 (tm-30) cc_final: 0.8296 (tm-30) REVERT: A 132 ASP cc_start: 0.8190 (t70) cc_final: 0.7808 (t0) REVERT: A 216 TYR cc_start: 0.9352 (m-80) cc_final: 0.8983 (m-80) REVERT: B 124 GLU cc_start: 0.7571 (tp30) cc_final: 0.6984 (tp30) REVERT: B 132 ASP cc_start: 0.8332 (t70) cc_final: 0.8015 (t0) REVERT: B 203 GLU cc_start: 0.7387 (tt0) cc_final: 0.7177 (tt0) REVERT: C 124 GLU cc_start: 0.6848 (tp30) cc_final: 0.6493 (tp30) REVERT: C 262 GLU cc_start: 0.7771 (tt0) cc_final: 0.6638 (tt0) REVERT: C 264 LEU cc_start: 0.8262 (mt) cc_final: 0.7979 (mt) REVERT: D 2 ASP cc_start: 0.6838 (t70) cc_final: 0.6399 (t0) REVERT: D 102 ARG cc_start: 0.8194 (ttp80) cc_final: 0.7917 (ttp-170) REVERT: D 124 GLU cc_start: 0.7623 (tp30) cc_final: 0.7147 (tp30) REVERT: D 132 ASP cc_start: 0.8290 (t70) cc_final: 0.7913 (t0) REVERT: D 191 GLN cc_start: 0.8377 (OUTLIER) cc_final: 0.8157 (mt0) REVERT: D 193 HIS cc_start: 0.8730 (OUTLIER) cc_final: 0.8184 (t-90) REVERT: D 213 ASP cc_start: 0.8279 (t0) cc_final: 0.7752 (t0) REVERT: E 193 HIS cc_start: 0.8664 (OUTLIER) cc_final: 0.8255 (t-90) REVERT: E 245 VAL cc_start: 0.9271 (t) cc_final: 0.9027 (p) REVERT: F 99 GLU cc_start: 0.8273 (tp30) cc_final: 0.7971 (tp30) REVERT: F 102 ARG cc_start: 0.8290 (ttp80) cc_final: 0.7578 (ttp80) REVERT: F 124 GLU cc_start: 0.7363 (tp30) cc_final: 0.6960 (tp30) REVERT: F 126 GLU cc_start: 0.8629 (tm-30) cc_final: 0.8294 (tm-30) REVERT: F 132 ASP cc_start: 0.8194 (t70) cc_final: 0.7813 (t0) REVERT: F 216 TYR cc_start: 0.9352 (m-80) cc_final: 0.8983 (m-80) REVERT: G 124 GLU cc_start: 0.7567 (tp30) cc_final: 0.6982 (tp30) REVERT: G 132 ASP cc_start: 0.8333 (t70) cc_final: 0.8017 (t0) REVERT: G 203 GLU cc_start: 0.7385 (tt0) cc_final: 0.7177 (tt0) REVERT: H 124 GLU cc_start: 0.6847 (tp30) cc_final: 0.6495 (tp30) REVERT: H 262 GLU cc_start: 0.7768 (tt0) cc_final: 0.6634 (tt0) REVERT: H 264 LEU cc_start: 0.8263 (mt) cc_final: 0.7979 (mt) REVERT: I 2 ASP cc_start: 0.6838 (t70) cc_final: 0.6400 (t0) REVERT: I 102 ARG cc_start: 0.8190 (ttp80) cc_final: 0.7914 (ttp-170) REVERT: I 124 GLU cc_start: 0.7623 (tp30) cc_final: 0.7146 (tp30) REVERT: I 132 ASP cc_start: 0.8291 (t70) cc_final: 0.7916 (t0) REVERT: I 191 GLN cc_start: 0.8379 (OUTLIER) cc_final: 0.8158 (mt0) REVERT: I 193 HIS cc_start: 0.8728 (OUTLIER) cc_final: 0.8181 (t-90) REVERT: I 213 ASP cc_start: 0.8278 (t0) cc_final: 0.7748 (t0) REVERT: J 193 HIS cc_start: 0.8668 (OUTLIER) cc_final: 0.8260 (t-90) REVERT: J 245 VAL cc_start: 0.9272 (t) cc_final: 0.9027 (p) REVERT: K 99 GLU cc_start: 0.8275 (tp30) cc_final: 0.7969 (tp30) REVERT: K 102 ARG cc_start: 0.8289 (ttp80) cc_final: 0.7580 (ttp80) REVERT: K 124 GLU cc_start: 0.7362 (tp30) cc_final: 0.6956 (tp30) REVERT: K 126 GLU cc_start: 0.8628 (tm-30) cc_final: 0.8294 (tm-30) REVERT: K 132 ASP cc_start: 0.8187 (t70) cc_final: 0.7805 (t0) REVERT: K 216 TYR cc_start: 0.9352 (m-80) cc_final: 0.8982 (m-80) REVERT: L 124 GLU cc_start: 0.7569 (tp30) cc_final: 0.6983 (tp30) REVERT: L 132 ASP cc_start: 0.8332 (t70) cc_final: 0.8014 (t0) REVERT: L 203 GLU cc_start: 0.7387 (tt0) cc_final: 0.7176 (tt0) REVERT: M 124 GLU cc_start: 0.6842 (tp30) cc_final: 0.6523 (tp30) REVERT: M 264 LEU cc_start: 0.8258 (mt) cc_final: 0.7982 (mt) REVERT: N 2 ASP cc_start: 0.6837 (t70) cc_final: 0.6396 (t0) REVERT: N 102 ARG cc_start: 0.8196 (ttp80) cc_final: 0.7915 (ttp-170) REVERT: N 124 GLU cc_start: 0.7621 (tp30) cc_final: 0.7147 (tp30) REVERT: N 132 ASP cc_start: 0.8289 (t70) cc_final: 0.7913 (t0) REVERT: N 191 GLN cc_start: 0.8379 (OUTLIER) cc_final: 0.8157 (mt0) REVERT: N 193 HIS cc_start: 0.8728 (OUTLIER) cc_final: 0.8182 (t-90) REVERT: N 213 ASP cc_start: 0.8280 (t0) cc_final: 0.7752 (t0) REVERT: O 193 HIS cc_start: 0.8663 (OUTLIER) cc_final: 0.8256 (t-90) REVERT: O 245 VAL cc_start: 0.9270 (t) cc_final: 0.9024 (p) REVERT: P 99 GLU cc_start: 0.8272 (tp30) cc_final: 0.7973 (tp30) REVERT: P 102 ARG cc_start: 0.8294 (ttp80) cc_final: 0.7586 (ttp80) REVERT: P 124 GLU cc_start: 0.7358 (tp30) cc_final: 0.6955 (tp30) REVERT: P 126 GLU cc_start: 0.8628 (tm-30) cc_final: 0.8293 (tm-30) REVERT: P 132 ASP cc_start: 0.8193 (t70) cc_final: 0.7813 (t0) REVERT: P 216 TYR cc_start: 0.9352 (m-80) cc_final: 0.8980 (m-80) REVERT: Q 124 GLU cc_start: 0.7567 (tp30) cc_final: 0.6983 (tp30) REVERT: Q 132 ASP cc_start: 0.8332 (t70) cc_final: 0.8016 (t0) REVERT: Q 203 GLU cc_start: 0.7389 (tt0) cc_final: 0.7180 (tt0) REVERT: R 124 GLU cc_start: 0.6841 (tp30) cc_final: 0.6521 (tp30) REVERT: R 264 LEU cc_start: 0.8259 (mt) cc_final: 0.7983 (mt) REVERT: S 2 ASP cc_start: 0.6842 (t70) cc_final: 0.6403 (t0) REVERT: S 102 ARG cc_start: 0.8193 (ttp80) cc_final: 0.7913 (ttp-170) REVERT: S 124 GLU cc_start: 0.7622 (tp30) cc_final: 0.7146 (tp30) REVERT: S 132 ASP cc_start: 0.8289 (t70) cc_final: 0.7911 (t0) REVERT: S 191 GLN cc_start: 0.8376 (OUTLIER) cc_final: 0.8156 (mt0) REVERT: S 193 HIS cc_start: 0.8730 (OUTLIER) cc_final: 0.8181 (t-90) REVERT: S 213 ASP cc_start: 0.8277 (t0) cc_final: 0.7749 (t0) REVERT: T 193 HIS cc_start: 0.8666 (OUTLIER) cc_final: 0.8257 (t-90) REVERT: T 245 VAL cc_start: 0.9271 (t) cc_final: 0.9028 (p) REVERT: U 99 GLU cc_start: 0.8272 (tp30) cc_final: 0.7973 (tp30) REVERT: U 102 ARG cc_start: 0.8294 (ttp80) cc_final: 0.7585 (ttp80) REVERT: U 124 GLU cc_start: 0.7358 (tp30) cc_final: 0.6955 (tp30) REVERT: U 126 GLU cc_start: 0.8628 (tm-30) cc_final: 0.8293 (tm-30) REVERT: U 132 ASP cc_start: 0.8193 (t70) cc_final: 0.7813 (t0) REVERT: U 216 TYR cc_start: 0.9352 (m-80) cc_final: 0.8980 (m-80) REVERT: V 124 GLU cc_start: 0.7567 (tp30) cc_final: 0.6983 (tp30) REVERT: V 132 ASP cc_start: 0.8332 (t70) cc_final: 0.8016 (t0) REVERT: V 203 GLU cc_start: 0.7389 (tt0) cc_final: 0.7180 (tt0) REVERT: W 124 GLU cc_start: 0.6841 (tp30) cc_final: 0.6521 (tp30) REVERT: W 264 LEU cc_start: 0.8260 (mt) cc_final: 0.7984 (mt) REVERT: X 2 ASP cc_start: 0.6843 (t70) cc_final: 0.6404 (t0) REVERT: X 102 ARG cc_start: 0.8193 (ttp80) cc_final: 0.7914 (ttp-170) REVERT: X 124 GLU cc_start: 0.7622 (tp30) cc_final: 0.7146 (tp30) REVERT: X 132 ASP cc_start: 0.8289 (t70) cc_final: 0.7911 (t0) REVERT: X 191 GLN cc_start: 0.8376 (OUTLIER) cc_final: 0.8156 (mt0) REVERT: X 193 HIS cc_start: 0.8730 (OUTLIER) cc_final: 0.8181 (t-90) REVERT: X 213 ASP cc_start: 0.8277 (t0) cc_final: 0.7749 (t0) REVERT: Y 193 HIS cc_start: 0.8666 (OUTLIER) cc_final: 0.8257 (t-90) REVERT: Y 245 VAL cc_start: 0.9271 (t) cc_final: 0.9028 (p) REVERT: Z 99 GLU cc_start: 0.8275 (tp30) cc_final: 0.7970 (tp30) REVERT: Z 102 ARG cc_start: 0.8289 (ttp80) cc_final: 0.7580 (ttp80) REVERT: Z 124 GLU cc_start: 0.7363 (tp30) cc_final: 0.6955 (tp30) REVERT: Z 126 GLU cc_start: 0.8628 (tm-30) cc_final: 0.8294 (tm-30) REVERT: Z 132 ASP cc_start: 0.8187 (t70) cc_final: 0.7805 (t0) REVERT: Z 216 TYR cc_start: 0.9353 (m-80) cc_final: 0.8982 (m-80) REVERT: 0 124 GLU cc_start: 0.7569 (tp30) cc_final: 0.6983 (tp30) REVERT: 0 132 ASP cc_start: 0.8332 (t70) cc_final: 0.8014 (t0) REVERT: 0 203 GLU cc_start: 0.7387 (tt0) cc_final: 0.7176 (tt0) REVERT: 1 124 GLU cc_start: 0.6842 (tp30) cc_final: 0.6523 (tp30) REVERT: 1 264 LEU cc_start: 0.8258 (mt) cc_final: 0.7982 (mt) REVERT: 2 2 ASP cc_start: 0.6837 (t70) cc_final: 0.6396 (t0) REVERT: 2 102 ARG cc_start: 0.8196 (ttp80) cc_final: 0.7915 (ttp-170) REVERT: 2 124 GLU cc_start: 0.7621 (tp30) cc_final: 0.7147 (tp30) REVERT: 2 132 ASP cc_start: 0.8289 (t70) cc_final: 0.7913 (t0) REVERT: 2 191 GLN cc_start: 0.8379 (OUTLIER) cc_final: 0.8157 (mt0) REVERT: 2 193 HIS cc_start: 0.8728 (OUTLIER) cc_final: 0.8182 (t-90) REVERT: 2 213 ASP cc_start: 0.8280 (t0) cc_final: 0.7752 (t0) REVERT: 3 193 HIS cc_start: 0.8664 (OUTLIER) cc_final: 0.8256 (t-90) REVERT: 3 245 VAL cc_start: 0.9270 (t) cc_final: 0.9024 (p) REVERT: 4 99 GLU cc_start: 0.8273 (tp30) cc_final: 0.7972 (tp30) REVERT: 4 102 ARG cc_start: 0.8290 (ttp80) cc_final: 0.7578 (ttp80) REVERT: 4 124 GLU cc_start: 0.7363 (tp30) cc_final: 0.6960 (tp30) REVERT: 4 126 GLU cc_start: 0.8629 (tm-30) cc_final: 0.8294 (tm-30) REVERT: 4 132 ASP cc_start: 0.8194 (t70) cc_final: 0.7813 (t0) REVERT: 4 216 TYR cc_start: 0.9352 (m-80) cc_final: 0.8982 (m-80) REVERT: 5 124 GLU cc_start: 0.7567 (tp30) cc_final: 0.6982 (tp30) REVERT: 5 132 ASP cc_start: 0.8333 (t70) cc_final: 0.8017 (t0) REVERT: 5 203 GLU cc_start: 0.7385 (tt0) cc_final: 0.7177 (tt0) REVERT: 6 124 GLU cc_start: 0.6844 (tp30) cc_final: 0.6526 (tp30) REVERT: 6 264 LEU cc_start: 0.8261 (mt) cc_final: 0.7985 (mt) REVERT: 7 2 ASP cc_start: 0.6838 (t70) cc_final: 0.6399 (t0) REVERT: 7 102 ARG cc_start: 0.8190 (ttp80) cc_final: 0.7913 (ttp-170) REVERT: 7 124 GLU cc_start: 0.7623 (tp30) cc_final: 0.7146 (tp30) REVERT: 7 132 ASP cc_start: 0.8291 (t70) cc_final: 0.7915 (t0) REVERT: 7 191 GLN cc_start: 0.8379 (OUTLIER) cc_final: 0.8157 (mt0) REVERT: 7 193 HIS cc_start: 0.8729 (OUTLIER) cc_final: 0.8181 (t-90) REVERT: 7 213 ASP cc_start: 0.8278 (t0) cc_final: 0.7748 (t0) REVERT: 8 193 HIS cc_start: 0.8668 (OUTLIER) cc_final: 0.8260 (t-90) REVERT: 8 245 VAL cc_start: 0.9271 (t) cc_final: 0.9027 (p) REVERT: 9 99 GLU cc_start: 0.8272 (tp30) cc_final: 0.7971 (tp30) REVERT: 9 102 ARG cc_start: 0.8291 (ttp80) cc_final: 0.7583 (ttp80) REVERT: 9 124 GLU cc_start: 0.7361 (tp30) cc_final: 0.6957 (tp30) REVERT: 9 126 GLU cc_start: 0.8630 (tm-30) cc_final: 0.8296 (tm-30) REVERT: 9 132 ASP cc_start: 0.8190 (t70) cc_final: 0.7808 (t0) REVERT: 9 216 TYR cc_start: 0.9352 (m-80) cc_final: 0.8983 (m-80) REVERT: a 124 GLU cc_start: 0.7571 (tp30) cc_final: 0.6984 (tp30) REVERT: a 132 ASP cc_start: 0.8332 (t70) cc_final: 0.8015 (t0) REVERT: a 203 GLU cc_start: 0.7387 (tt0) cc_final: 0.7177 (tt0) REVERT: b 124 GLU cc_start: 0.6841 (tp30) cc_final: 0.6520 (tp30) REVERT: b 264 LEU cc_start: 0.8260 (mt) cc_final: 0.7984 (mt) REVERT: c 2 ASP cc_start: 0.6839 (t70) cc_final: 0.6399 (t0) REVERT: c 102 ARG cc_start: 0.8194 (ttp80) cc_final: 0.7917 (ttp-170) REVERT: c 124 GLU cc_start: 0.7623 (tp30) cc_final: 0.7147 (tp30) REVERT: c 132 ASP cc_start: 0.8290 (t70) cc_final: 0.7912 (t0) REVERT: c 191 GLN cc_start: 0.8377 (OUTLIER) cc_final: 0.8157 (mt0) REVERT: c 193 HIS cc_start: 0.8730 (OUTLIER) cc_final: 0.8184 (t-90) REVERT: c 213 ASP cc_start: 0.8279 (t0) cc_final: 0.7752 (t0) REVERT: d 193 HIS cc_start: 0.8664 (OUTLIER) cc_final: 0.8254 (t-90) REVERT: d 245 VAL cc_start: 0.9271 (t) cc_final: 0.9027 (p) REVERT: e 99 GLU cc_start: 0.8275 (tp30) cc_final: 0.7969 (tp30) REVERT: e 102 ARG cc_start: 0.8289 (ttp80) cc_final: 0.7580 (ttp80) REVERT: e 124 GLU cc_start: 0.7362 (tp30) cc_final: 0.6956 (tp30) REVERT: e 126 GLU cc_start: 0.8628 (tm-30) cc_final: 0.8294 (tm-30) REVERT: e 132 ASP cc_start: 0.8187 (t70) cc_final: 0.7805 (t0) REVERT: e 216 TYR cc_start: 0.9353 (m-80) cc_final: 0.8982 (m-80) REVERT: f 124 GLU cc_start: 0.7569 (tp30) cc_final: 0.6983 (tp30) REVERT: f 132 ASP cc_start: 0.8332 (t70) cc_final: 0.8014 (t0) REVERT: f 203 GLU cc_start: 0.7387 (tt0) cc_final: 0.7176 (tt0) REVERT: g 124 GLU cc_start: 0.6842 (tp30) cc_final: 0.6523 (tp30) REVERT: g 264 LEU cc_start: 0.8258 (mt) cc_final: 0.7982 (mt) REVERT: h 2 ASP cc_start: 0.6837 (t70) cc_final: 0.6396 (t0) REVERT: h 102 ARG cc_start: 0.8196 (ttp80) cc_final: 0.7915 (ttp-170) REVERT: h 124 GLU cc_start: 0.7621 (tp30) cc_final: 0.7147 (tp30) REVERT: h 132 ASP cc_start: 0.8289 (t70) cc_final: 0.7913 (t0) REVERT: h 191 GLN cc_start: 0.8379 (OUTLIER) cc_final: 0.8157 (mt0) REVERT: h 193 HIS cc_start: 0.8728 (OUTLIER) cc_final: 0.8182 (t-90) REVERT: h 213 ASP cc_start: 0.8280 (t0) cc_final: 0.7752 (t0) REVERT: i 193 HIS cc_start: 0.8663 (OUTLIER) cc_final: 0.8256 (t-90) REVERT: i 245 VAL cc_start: 0.9270 (t) cc_final: 0.9024 (p) REVERT: j 99 GLU cc_start: 0.8272 (tp30) cc_final: 0.7973 (tp30) REVERT: j 102 ARG cc_start: 0.8294 (ttp80) cc_final: 0.7586 (ttp80) REVERT: j 124 GLU cc_start: 0.7358 (tp30) cc_final: 0.6955 (tp30) REVERT: j 126 GLU cc_start: 0.8628 (tm-30) cc_final: 0.8293 (tm-30) REVERT: j 132 ASP cc_start: 0.8193 (t70) cc_final: 0.7813 (t0) REVERT: j 216 TYR cc_start: 0.9352 (m-80) cc_final: 0.8981 (m-80) REVERT: k 124 GLU cc_start: 0.7567 (tp30) cc_final: 0.6983 (tp30) REVERT: k 132 ASP cc_start: 0.8332 (t70) cc_final: 0.8016 (t0) REVERT: k 203 GLU cc_start: 0.7389 (tt0) cc_final: 0.7180 (tt0) REVERT: l 124 GLU cc_start: 0.6841 (tp30) cc_final: 0.6521 (tp30) REVERT: l 264 LEU cc_start: 0.8259 (mt) cc_final: 0.7983 (mt) REVERT: m 2 ASP cc_start: 0.6842 (t70) cc_final: 0.6404 (t0) REVERT: m 102 ARG cc_start: 0.8193 (ttp80) cc_final: 0.7913 (ttp-170) REVERT: m 124 GLU cc_start: 0.7622 (tp30) cc_final: 0.7146 (tp30) REVERT: m 132 ASP cc_start: 0.8289 (t70) cc_final: 0.7911 (t0) REVERT: m 191 GLN cc_start: 0.8376 (OUTLIER) cc_final: 0.8156 (mt0) REVERT: m 193 HIS cc_start: 0.8730 (OUTLIER) cc_final: 0.8181 (t-90) REVERT: m 213 ASP cc_start: 0.8277 (t0) cc_final: 0.7749 (t0) REVERT: n 193 HIS cc_start: 0.8666 (OUTLIER) cc_final: 0.8257 (t-90) REVERT: n 245 VAL cc_start: 0.9271 (t) cc_final: 0.9028 (p) REVERT: o 99 GLU cc_start: 0.8272 (tp30) cc_final: 0.7971 (tp30) REVERT: o 102 ARG cc_start: 0.8291 (ttp80) cc_final: 0.7582 (ttp80) REVERT: o 124 GLU cc_start: 0.7361 (tp30) cc_final: 0.6957 (tp30) REVERT: o 126 GLU cc_start: 0.8630 (tm-30) cc_final: 0.8296 (tm-30) REVERT: o 132 ASP cc_start: 0.8190 (t70) cc_final: 0.7807 (t0) REVERT: o 216 TYR cc_start: 0.9352 (m-80) cc_final: 0.8983 (m-80) REVERT: p 124 GLU cc_start: 0.7571 (tp30) cc_final: 0.6984 (tp30) REVERT: p 132 ASP cc_start: 0.8332 (t70) cc_final: 0.8015 (t0) REVERT: p 203 GLU cc_start: 0.7387 (tt0) cc_final: 0.7177 (tt0) REVERT: q 124 GLU cc_start: 0.6848 (tp30) cc_final: 0.6492 (tp30) REVERT: q 262 GLU cc_start: 0.7772 (tt0) cc_final: 0.6638 (tt0) REVERT: q 264 LEU cc_start: 0.8262 (mt) cc_final: 0.7979 (mt) REVERT: r 2 ASP cc_start: 0.6839 (t70) cc_final: 0.6399 (t0) REVERT: r 102 ARG cc_start: 0.8194 (ttp80) cc_final: 0.7917 (ttp-170) REVERT: r 124 GLU cc_start: 0.7623 (tp30) cc_final: 0.7147 (tp30) REVERT: r 132 ASP cc_start: 0.8290 (t70) cc_final: 0.7913 (t0) REVERT: r 191 GLN cc_start: 0.8377 (OUTLIER) cc_final: 0.8157 (mt0) REVERT: r 193 HIS cc_start: 0.8730 (OUTLIER) cc_final: 0.8184 (t-90) REVERT: r 213 ASP cc_start: 0.8279 (t0) cc_final: 0.7752 (t0) REVERT: s 193 HIS cc_start: 0.8664 (OUTLIER) cc_final: 0.8254 (t-90) REVERT: s 245 VAL cc_start: 0.9271 (t) cc_final: 0.9027 (p) REVERT: t 99 GLU cc_start: 0.8273 (tp30) cc_final: 0.7972 (tp30) REVERT: t 102 ARG cc_start: 0.8291 (ttp80) cc_final: 0.7579 (ttp80) REVERT: t 124 GLU cc_start: 0.7363 (tp30) cc_final: 0.6960 (tp30) REVERT: t 126 GLU cc_start: 0.8629 (tm-30) cc_final: 0.8294 (tm-30) REVERT: t 132 ASP cc_start: 0.8194 (t70) cc_final: 0.7813 (t0) REVERT: t 216 TYR cc_start: 0.9352 (m-80) cc_final: 0.8983 (m-80) REVERT: u 124 GLU cc_start: 0.7567 (tp30) cc_final: 0.6982 (tp30) REVERT: u 132 ASP cc_start: 0.8333 (t70) cc_final: 0.8017 (t0) REVERT: u 203 GLU cc_start: 0.7385 (tt0) cc_final: 0.7177 (tt0) REVERT: v 124 GLU cc_start: 0.6847 (tp30) cc_final: 0.6495 (tp30) REVERT: v 262 GLU cc_start: 0.7768 (tt0) cc_final: 0.6634 (tt0) REVERT: v 264 LEU cc_start: 0.8263 (mt) cc_final: 0.7979 (mt) REVERT: w 2 ASP cc_start: 0.6838 (t70) cc_final: 0.6400 (t0) REVERT: w 102 ARG cc_start: 0.8190 (ttp80) cc_final: 0.7913 (ttp-170) REVERT: w 124 GLU cc_start: 0.7623 (tp30) cc_final: 0.7146 (tp30) REVERT: w 132 ASP cc_start: 0.8291 (t70) cc_final: 0.7916 (t0) REVERT: w 191 GLN cc_start: 0.8379 (OUTLIER) cc_final: 0.8157 (mt0) REVERT: w 193 HIS cc_start: 0.8729 (OUTLIER) cc_final: 0.8181 (t-90) REVERT: w 213 ASP cc_start: 0.8278 (t0) cc_final: 0.7748 (t0) REVERT: x 193 HIS cc_start: 0.8668 (OUTLIER) cc_final: 0.8260 (t-90) REVERT: x 245 VAL cc_start: 0.9272 (t) cc_final: 0.9027 (p) outliers start: 204 outliers final: 60 residues processed: 3460 average time/residue: 0.9292 time to fit residues: 5757.3364 Evaluate side-chains 2944 residues out of total 12900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 96 poor density : 2848 time to evaluate : 9.967 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 86 ILE Chi-restraints excluded: chain B residue 105 ASN Chi-restraints excluded: chain B residue 165 VAL Chi-restraints excluded: chain C residue 219 ASN Chi-restraints excluded: chain C residue 254 MET Chi-restraints excluded: chain D residue 191 GLN Chi-restraints excluded: chain D residue 193 HIS Chi-restraints excluded: chain E residue 193 HIS Chi-restraints excluded: chain G residue 86 ILE Chi-restraints excluded: chain G residue 105 ASN Chi-restraints excluded: chain G residue 165 VAL Chi-restraints excluded: chain H residue 219 ASN Chi-restraints excluded: chain H residue 254 MET Chi-restraints excluded: chain I residue 191 GLN Chi-restraints excluded: chain I residue 193 HIS Chi-restraints excluded: chain J residue 193 HIS Chi-restraints excluded: chain L residue 86 ILE Chi-restraints excluded: chain L residue 105 ASN Chi-restraints excluded: chain L residue 165 VAL Chi-restraints excluded: chain M residue 219 ASN Chi-restraints excluded: chain M residue 254 MET Chi-restraints excluded: chain N residue 191 GLN Chi-restraints excluded: chain N residue 193 HIS Chi-restraints excluded: chain O residue 193 HIS Chi-restraints excluded: chain Q residue 86 ILE Chi-restraints excluded: chain Q residue 105 ASN Chi-restraints excluded: chain Q residue 165 VAL Chi-restraints excluded: chain R residue 219 ASN Chi-restraints excluded: chain R residue 254 MET Chi-restraints excluded: chain S residue 191 GLN Chi-restraints excluded: chain S residue 193 HIS Chi-restraints excluded: chain T residue 193 HIS Chi-restraints excluded: chain V residue 86 ILE Chi-restraints excluded: chain V residue 105 ASN Chi-restraints excluded: chain V residue 165 VAL Chi-restraints excluded: chain W residue 219 ASN Chi-restraints excluded: chain W residue 254 MET Chi-restraints excluded: chain X residue 191 GLN Chi-restraints excluded: chain X residue 193 HIS Chi-restraints excluded: chain Y residue 193 HIS Chi-restraints excluded: chain 0 residue 86 ILE Chi-restraints excluded: chain 0 residue 105 ASN Chi-restraints excluded: chain 0 residue 165 VAL Chi-restraints excluded: chain 1 residue 219 ASN Chi-restraints excluded: chain 1 residue 254 MET Chi-restraints excluded: chain 2 residue 191 GLN Chi-restraints excluded: chain 2 residue 193 HIS Chi-restraints excluded: chain 3 residue 193 HIS Chi-restraints excluded: chain 5 residue 86 ILE Chi-restraints excluded: chain 5 residue 105 ASN Chi-restraints excluded: chain 5 residue 165 VAL Chi-restraints excluded: chain 6 residue 219 ASN Chi-restraints excluded: chain 6 residue 254 MET Chi-restraints excluded: chain 7 residue 191 GLN Chi-restraints excluded: chain 7 residue 193 HIS Chi-restraints excluded: chain 8 residue 193 HIS Chi-restraints excluded: chain a residue 86 ILE Chi-restraints excluded: chain a residue 105 ASN Chi-restraints excluded: chain a residue 165 VAL Chi-restraints excluded: chain b residue 219 ASN Chi-restraints excluded: chain b residue 254 MET Chi-restraints excluded: chain c residue 191 GLN Chi-restraints excluded: chain c residue 193 HIS Chi-restraints excluded: chain d residue 193 HIS Chi-restraints excluded: chain f residue 86 ILE Chi-restraints excluded: chain f residue 105 ASN Chi-restraints excluded: chain f residue 165 VAL Chi-restraints excluded: chain g residue 219 ASN Chi-restraints excluded: chain g residue 254 MET Chi-restraints excluded: chain h residue 191 GLN Chi-restraints excluded: chain h residue 193 HIS Chi-restraints excluded: chain i residue 193 HIS Chi-restraints excluded: chain k residue 86 ILE Chi-restraints excluded: chain k residue 105 ASN Chi-restraints excluded: chain k residue 165 VAL Chi-restraints excluded: chain l residue 219 ASN Chi-restraints excluded: chain l residue 254 MET Chi-restraints excluded: chain m residue 191 GLN Chi-restraints excluded: chain m residue 193 HIS Chi-restraints excluded: chain n residue 193 HIS Chi-restraints excluded: chain p residue 86 ILE Chi-restraints excluded: chain p residue 105 ASN Chi-restraints excluded: chain p residue 165 VAL Chi-restraints excluded: chain q residue 219 ASN Chi-restraints excluded: chain q residue 254 MET Chi-restraints excluded: chain r residue 191 GLN Chi-restraints excluded: chain r residue 193 HIS Chi-restraints excluded: chain s residue 193 HIS Chi-restraints excluded: chain u residue 86 ILE Chi-restraints excluded: chain u residue 105 ASN Chi-restraints excluded: chain u residue 165 VAL Chi-restraints excluded: chain v residue 219 ASN Chi-restraints excluded: chain v residue 254 MET Chi-restraints excluded: chain w residue 191 GLN Chi-restraints excluded: chain w residue 193 HIS Chi-restraints excluded: chain x residue 193 HIS Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 787 optimal weight: 2.9990 chunk 439 optimal weight: 10.0000 chunk 1179 optimal weight: 10.0000 chunk 964 optimal weight: 6.9990 chunk 390 optimal weight: 20.0000 chunk 1419 optimal weight: 8.9990 chunk 1533 optimal weight: 8.9990 chunk 1263 optimal weight: 5.9990 chunk 1407 optimal weight: 10.0000 chunk 483 optimal weight: 7.9990 chunk 1138 optimal weight: 20.0000 overall best weight: 6.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 193 HIS ** A 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 105 ASN B 219 ASN ** B 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 144 ASN C 174 GLN ** C 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 105 ASN D 193 HIS ** D 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 174 GLN E 193 HIS ** E 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 105 ASN F 193 HIS ** F 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 105 ASN G 219 ASN ** G 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 105 ASN H 144 ASN H 174 GLN ** H 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 105 ASN I 193 HIS ** I 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 105 ASN J 174 GLN J 193 HIS K 105 ASN K 193 HIS ** K 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 105 ASN L 219 ASN ** L 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 105 ASN M 144 ASN M 174 GLN ** M 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 105 ASN N 193 HIS ** N 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 105 ASN O 174 GLN O 193 HIS P 193 HIS ** P 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 105 ASN Q 219 ASN ** Q 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 105 ASN R 144 ASN R 174 GLN ** R 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 105 ASN S 193 HIS ** S 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 174 GLN T 193 HIS ** T 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 105 ASN U 193 HIS ** U 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 105 ASN V 219 ASN ** V 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 105 ASN W 144 ASN W 174 GLN ** W 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 193 HIS ** X 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 105 ASN Y 174 GLN Y 193 HIS ** Y 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 105 ASN Z 193 HIS ** Z 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0 105 ASN 0 219 ASN ** 0 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1 105 ASN 1 144 ASN 1 174 GLN ** 1 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 2 105 ASN 2 193 HIS ** 2 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 3 105 ASN 3 174 GLN 3 193 HIS ** 3 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4 105 ASN 4 193 HIS ** 4 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5 105 ASN 5 219 ASN ** 5 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 6 105 ASN 6 144 ASN 6 174 GLN ** 6 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 7 105 ASN 7 193 HIS ** 7 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 174 GLN 8 193 HIS ** 8 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 9 193 HIS ** 9 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 105 ASN a 219 ASN ** a 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 105 ASN b 144 ASN b 174 GLN ** b 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 105 ASN c 193 HIS ** c 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 174 GLN d 193 HIS ** d 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 105 ASN e 193 HIS ** e 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 105 ASN f 219 ASN ** f 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 105 ASN g 144 ASN g 174 GLN h 105 ASN h 193 HIS i 105 ASN i 174 GLN i 193 HIS ** i 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 193 HIS ** j 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 105 ASN k 219 ASN ** k 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 105 ASN l 144 ASN l 174 GLN ** l 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 105 ASN m 193 HIS ** m 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 105 ASN n 174 GLN n 193 HIS ** n 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 105 ASN o 193 HIS ** o 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p 105 ASN p 219 ASN ** p 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 105 ASN q 144 ASN q 174 GLN ** q 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 105 ASN r 193 HIS s 105 ASN s 174 GLN s 193 HIS ** s 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 193 HIS ** t 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 105 ASN u 219 ASN ** u 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 105 ASN v 144 ASN v 174 GLN ** v 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** w 105 ASN w 193 HIS ** w 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** x 174 GLN x 193 HIS ** x 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 132 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8243 moved from start: 0.1694 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.045 124920 Z= 0.373 Angle : 0.674 6.327 169560 Z= 0.356 Chirality : 0.043 0.133 19080 Planarity : 0.005 0.059 22140 Dihedral : 5.580 29.425 17580 Min Nonbonded Distance : 2.287 Molprobity Statistics. All-atom Clashscore : 11.59 Ramachandran Plot: Outliers : 0.00 % Allowed : 13.82 % Favored : 86.18 % Rotamer: Outliers : 4.42 % Allowed : 13.69 % Favored : 81.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.95 (0.07), residues: 15660 helix: 1.51 (0.07), residues: 4980 sheet: -2.37 (0.08), residues: 3540 loop : -2.85 (0.07), residues: 7140 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP Y 95 HIS 0.011 0.001 HIS D 193 PHE 0.015 0.002 PHE A 91 TYR 0.016 0.002 TYR n 52 ARG 0.003 0.000 ARG S 102 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31320 Ramachandran restraints generated. 15660 Oldfield, 0 Emsley, 15660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31320 Ramachandran restraints generated. 15660 Oldfield, 0 Emsley, 15660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3616 residues out of total 12900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 552 poor density : 3064 time to evaluate : 9.803 Fit side-chains REVERT: A 99 GLU cc_start: 0.8260 (tp30) cc_final: 0.7905 (tp30) REVERT: A 102 ARG cc_start: 0.8217 (ttp80) cc_final: 0.7358 (ttp-110) REVERT: A 124 GLU cc_start: 0.7413 (tp30) cc_final: 0.7050 (tp30) REVERT: A 126 GLU cc_start: 0.8766 (tm-30) cc_final: 0.8327 (tm-30) REVERT: A 203 GLU cc_start: 0.8085 (tt0) cc_final: 0.7835 (tt0) REVERT: B 124 GLU cc_start: 0.7782 (tp30) cc_final: 0.7279 (tp30) REVERT: B 126 GLU cc_start: 0.8783 (tm-30) cc_final: 0.8371 (tm-30) REVERT: C 126 GLU cc_start: 0.8870 (tm-30) cc_final: 0.8373 (tp30) REVERT: D 79 ARG cc_start: 0.7982 (OUTLIER) cc_final: 0.7655 (ptm160) REVERT: D 102 ARG cc_start: 0.8174 (ttp80) cc_final: 0.7766 (ttp-170) REVERT: D 124 GLU cc_start: 0.7726 (tp30) cc_final: 0.7094 (tp30) REVERT: D 193 HIS cc_start: 0.8885 (OUTLIER) cc_final: 0.8341 (t70) REVERT: D 244 MET cc_start: 0.8151 (mtm) cc_final: 0.7555 (ttp) REVERT: E 79 ARG cc_start: 0.8019 (OUTLIER) cc_final: 0.7813 (ptt180) REVERT: E 126 GLU cc_start: 0.8777 (tm-30) cc_final: 0.8401 (tm-30) REVERT: E 193 HIS cc_start: 0.8837 (OUTLIER) cc_final: 0.8511 (t-90) REVERT: F 99 GLU cc_start: 0.8265 (tp30) cc_final: 0.7909 (tp30) REVERT: F 102 ARG cc_start: 0.8218 (ttp80) cc_final: 0.7360 (ttp-110) REVERT: F 124 GLU cc_start: 0.7418 (tp30) cc_final: 0.7053 (tp30) REVERT: F 126 GLU cc_start: 0.8764 (tm-30) cc_final: 0.8323 (tm-30) REVERT: F 203 GLU cc_start: 0.8084 (tt0) cc_final: 0.7833 (tt0) REVERT: G 124 GLU cc_start: 0.7780 (tp30) cc_final: 0.7278 (tp30) REVERT: G 126 GLU cc_start: 0.8782 (tm-30) cc_final: 0.8373 (tm-30) REVERT: H 126 GLU cc_start: 0.8869 (tm-30) cc_final: 0.8371 (tp30) REVERT: I 79 ARG cc_start: 0.7978 (OUTLIER) cc_final: 0.7648 (ptm160) REVERT: I 102 ARG cc_start: 0.8172 (ttp80) cc_final: 0.7765 (ttp-170) REVERT: I 124 GLU cc_start: 0.7724 (tp30) cc_final: 0.7091 (tp30) REVERT: I 193 HIS cc_start: 0.8884 (OUTLIER) cc_final: 0.8342 (t70) REVERT: I 244 MET cc_start: 0.8148 (mtm) cc_final: 0.7547 (ttp) REVERT: J 79 ARG cc_start: 0.8020 (OUTLIER) cc_final: 0.7814 (ptt180) REVERT: J 126 GLU cc_start: 0.8781 (tm-30) cc_final: 0.8404 (tm-30) REVERT: J 193 HIS cc_start: 0.8841 (OUTLIER) cc_final: 0.8515 (t-90) REVERT: K 99 GLU cc_start: 0.8261 (tp30) cc_final: 0.7909 (tp30) REVERT: K 102 ARG cc_start: 0.8218 (ttp80) cc_final: 0.7360 (ttp-110) REVERT: K 124 GLU cc_start: 0.7416 (tp30) cc_final: 0.7050 (tp30) REVERT: K 126 GLU cc_start: 0.8765 (tm-30) cc_final: 0.8327 (tm-30) REVERT: K 203 GLU cc_start: 0.8083 (tt0) cc_final: 0.7832 (tt0) REVERT: L 124 GLU cc_start: 0.7782 (tp30) cc_final: 0.7275 (tp30) REVERT: L 126 GLU cc_start: 0.8783 (tm-30) cc_final: 0.8374 (tm-30) REVERT: M 126 GLU cc_start: 0.8864 (tm-30) cc_final: 0.8363 (tp30) REVERT: N 79 ARG cc_start: 0.7978 (OUTLIER) cc_final: 0.7649 (ptm160) REVERT: N 102 ARG cc_start: 0.8176 (ttp80) cc_final: 0.7766 (ttp-170) REVERT: N 124 GLU cc_start: 0.7725 (tp30) cc_final: 0.7091 (tp30) REVERT: N 193 HIS cc_start: 0.8883 (OUTLIER) cc_final: 0.8342 (t70) REVERT: N 244 MET cc_start: 0.8149 (mtm) cc_final: 0.7549 (ttp) REVERT: O 79 ARG cc_start: 0.8019 (OUTLIER) cc_final: 0.7815 (ptt180) REVERT: O 126 GLU cc_start: 0.8776 (tm-30) cc_final: 0.8400 (tm-30) REVERT: O 193 HIS cc_start: 0.8840 (OUTLIER) cc_final: 0.8517 (t-90) REVERT: P 99 GLU cc_start: 0.8263 (tp30) cc_final: 0.7909 (tp30) REVERT: P 102 ARG cc_start: 0.8220 (ttp80) cc_final: 0.7358 (ttp-110) REVERT: P 124 GLU cc_start: 0.7413 (tp30) cc_final: 0.7051 (tp30) REVERT: P 126 GLU cc_start: 0.8766 (tm-30) cc_final: 0.8328 (tm-30) REVERT: P 203 GLU cc_start: 0.8084 (tt0) cc_final: 0.7832 (tt0) REVERT: Q 124 GLU cc_start: 0.7784 (tp30) cc_final: 0.7283 (tp30) REVERT: Q 126 GLU cc_start: 0.8782 (tm-30) cc_final: 0.8371 (tm-30) REVERT: R 126 GLU cc_start: 0.8870 (tm-30) cc_final: 0.8370 (tp30) REVERT: S 79 ARG cc_start: 0.7979 (OUTLIER) cc_final: 0.7647 (ptm160) REVERT: S 102 ARG cc_start: 0.8176 (ttp80) cc_final: 0.7766 (ttp-170) REVERT: S 124 GLU cc_start: 0.7723 (tp30) cc_final: 0.7092 (tp30) REVERT: S 193 HIS cc_start: 0.8883 (OUTLIER) cc_final: 0.8343 (t70) REVERT: S 244 MET cc_start: 0.8149 (mtm) cc_final: 0.7546 (ttp) REVERT: T 79 ARG cc_start: 0.8017 (OUTLIER) cc_final: 0.7813 (ptt180) REVERT: T 126 GLU cc_start: 0.8779 (tm-30) cc_final: 0.8401 (tm-30) REVERT: T 193 HIS cc_start: 0.8836 (OUTLIER) cc_final: 0.8510 (t-90) REVERT: U 99 GLU cc_start: 0.8265 (tp30) cc_final: 0.7912 (tp30) REVERT: U 102 ARG cc_start: 0.8222 (ttp80) cc_final: 0.7362 (ttp-110) REVERT: U 124 GLU cc_start: 0.7413 (tp30) cc_final: 0.7051 (tp30) REVERT: U 126 GLU cc_start: 0.8766 (tm-30) cc_final: 0.8328 (tm-30) REVERT: U 203 GLU cc_start: 0.8084 (tt0) cc_final: 0.7832 (tt0) REVERT: V 124 GLU cc_start: 0.7784 (tp30) cc_final: 0.7283 (tp30) REVERT: V 126 GLU cc_start: 0.8782 (tm-30) cc_final: 0.8371 (tm-30) REVERT: W 126 GLU cc_start: 0.8869 (tm-30) cc_final: 0.8370 (tp30) REVERT: X 79 ARG cc_start: 0.7979 (OUTLIER) cc_final: 0.7647 (ptm160) REVERT: X 102 ARG cc_start: 0.8173 (ttp80) cc_final: 0.7765 (ttp-170) REVERT: X 124 GLU cc_start: 0.7723 (tp30) cc_final: 0.7092 (tp30) REVERT: X 193 HIS cc_start: 0.8884 (OUTLIER) cc_final: 0.8343 (t70) REVERT: X 244 MET cc_start: 0.8150 (mtm) cc_final: 0.7546 (ttp) REVERT: Y 79 ARG cc_start: 0.8017 (OUTLIER) cc_final: 0.7813 (ptt180) REVERT: Y 126 GLU cc_start: 0.8779 (tm-30) cc_final: 0.8401 (tm-30) REVERT: Y 193 HIS cc_start: 0.8836 (OUTLIER) cc_final: 0.8510 (t-90) REVERT: Z 99 GLU cc_start: 0.8261 (tp30) cc_final: 0.7910 (tp30) REVERT: Z 102 ARG cc_start: 0.8218 (ttp80) cc_final: 0.7360 (ttp-110) REVERT: Z 124 GLU cc_start: 0.7416 (tp30) cc_final: 0.7050 (tp30) REVERT: Z 126 GLU cc_start: 0.8765 (tm-30) cc_final: 0.8327 (tm-30) REVERT: Z 203 GLU cc_start: 0.8083 (tt0) cc_final: 0.7832 (tt0) REVERT: 0 124 GLU cc_start: 0.7783 (tp30) cc_final: 0.7275 (tp30) REVERT: 0 126 GLU cc_start: 0.8783 (tm-30) cc_final: 0.8374 (tm-30) REVERT: 1 126 GLU cc_start: 0.8864 (tm-30) cc_final: 0.8363 (tp30) REVERT: 2 79 ARG cc_start: 0.7978 (OUTLIER) cc_final: 0.7649 (ptm160) REVERT: 2 102 ARG cc_start: 0.8176 (ttp80) cc_final: 0.7766 (ttp-170) REVERT: 2 124 GLU cc_start: 0.7725 (tp30) cc_final: 0.7091 (tp30) REVERT: 2 193 HIS cc_start: 0.8883 (OUTLIER) cc_final: 0.8342 (t70) REVERT: 2 244 MET cc_start: 0.8149 (mtm) cc_final: 0.7549 (ttp) REVERT: 3 79 ARG cc_start: 0.8018 (OUTLIER) cc_final: 0.7815 (ptt180) REVERT: 3 126 GLU cc_start: 0.8776 (tm-30) cc_final: 0.8400 (tm-30) REVERT: 3 193 HIS cc_start: 0.8840 (OUTLIER) cc_final: 0.8517 (t-90) REVERT: 4 99 GLU cc_start: 0.8265 (tp30) cc_final: 0.7909 (tp30) REVERT: 4 102 ARG cc_start: 0.8218 (ttp80) cc_final: 0.7360 (ttp-110) REVERT: 4 124 GLU cc_start: 0.7418 (tp30) cc_final: 0.7052 (tp30) REVERT: 4 126 GLU cc_start: 0.8763 (tm-30) cc_final: 0.8323 (tm-30) REVERT: 4 203 GLU cc_start: 0.8085 (tt0) cc_final: 0.7833 (tt0) REVERT: 5 124 GLU cc_start: 0.7780 (tp30) cc_final: 0.7278 (tp30) REVERT: 5 126 GLU cc_start: 0.8783 (tm-30) cc_final: 0.8373 (tm-30) REVERT: 6 126 GLU cc_start: 0.8868 (tm-30) cc_final: 0.8369 (tp30) REVERT: 7 79 ARG cc_start: 0.7978 (OUTLIER) cc_final: 0.7649 (ptm160) REVERT: 7 102 ARG cc_start: 0.8172 (ttp80) cc_final: 0.7766 (ttp-170) REVERT: 7 124 GLU cc_start: 0.7724 (tp30) cc_final: 0.7091 (tp30) REVERT: 7 193 HIS cc_start: 0.8884 (OUTLIER) cc_final: 0.8342 (t70) REVERT: 7 244 MET cc_start: 0.8148 (mtm) cc_final: 0.7547 (ttp) REVERT: 8 79 ARG cc_start: 0.8021 (OUTLIER) cc_final: 0.7814 (ptt180) REVERT: 8 126 GLU cc_start: 0.8781 (tm-30) cc_final: 0.8404 (tm-30) REVERT: 8 193 HIS cc_start: 0.8841 (OUTLIER) cc_final: 0.8515 (t-90) REVERT: 9 99 GLU cc_start: 0.8260 (tp30) cc_final: 0.7905 (tp30) REVERT: 9 102 ARG cc_start: 0.8217 (ttp80) cc_final: 0.7358 (ttp-110) REVERT: 9 124 GLU cc_start: 0.7413 (tp30) cc_final: 0.7050 (tp30) REVERT: 9 126 GLU cc_start: 0.8766 (tm-30) cc_final: 0.8327 (tm-30) REVERT: 9 203 GLU cc_start: 0.8084 (tt0) cc_final: 0.7835 (tt0) REVERT: a 124 GLU cc_start: 0.7782 (tp30) cc_final: 0.7279 (tp30) REVERT: a 126 GLU cc_start: 0.8783 (tm-30) cc_final: 0.8372 (tm-30) REVERT: b 126 GLU cc_start: 0.8871 (tm-30) cc_final: 0.8373 (tp30) REVERT: c 79 ARG cc_start: 0.7982 (OUTLIER) cc_final: 0.7655 (ptm160) REVERT: c 102 ARG cc_start: 0.8174 (ttp80) cc_final: 0.7766 (ttp-170) REVERT: c 124 GLU cc_start: 0.7726 (tp30) cc_final: 0.7094 (tp30) REVERT: c 193 HIS cc_start: 0.8885 (OUTLIER) cc_final: 0.8341 (t70) REVERT: c 244 MET cc_start: 0.8151 (mtm) cc_final: 0.7555 (ttp) REVERT: d 79 ARG cc_start: 0.8018 (OUTLIER) cc_final: 0.7813 (ptt180) REVERT: d 126 GLU cc_start: 0.8777 (tm-30) cc_final: 0.8401 (tm-30) REVERT: d 193 HIS cc_start: 0.8837 (OUTLIER) cc_final: 0.8510 (t-90) REVERT: e 99 GLU cc_start: 0.8261 (tp30) cc_final: 0.7909 (tp30) REVERT: e 102 ARG cc_start: 0.8218 (ttp80) cc_final: 0.7360 (ttp-110) REVERT: e 124 GLU cc_start: 0.7416 (tp30) cc_final: 0.7050 (tp30) REVERT: e 126 GLU cc_start: 0.8765 (tm-30) cc_final: 0.8327 (tm-30) REVERT: e 203 GLU cc_start: 0.8083 (tt0) cc_final: 0.7832 (tt0) REVERT: f 124 GLU cc_start: 0.7782 (tp30) cc_final: 0.7275 (tp30) REVERT: f 126 GLU cc_start: 0.8783 (tm-30) cc_final: 0.8374 (tm-30) REVERT: g 126 GLU cc_start: 0.8864 (tm-30) cc_final: 0.8363 (tp30) REVERT: h 79 ARG cc_start: 0.7978 (OUTLIER) cc_final: 0.7649 (ptm160) REVERT: h 102 ARG cc_start: 0.8176 (ttp80) cc_final: 0.7766 (ttp-170) REVERT: h 124 GLU cc_start: 0.7725 (tp30) cc_final: 0.7091 (tp30) REVERT: h 193 HIS cc_start: 0.8883 (OUTLIER) cc_final: 0.8342 (t70) REVERT: h 244 MET cc_start: 0.8149 (mtm) cc_final: 0.7549 (ttp) REVERT: i 79 ARG cc_start: 0.8018 (OUTLIER) cc_final: 0.7815 (ptt180) REVERT: i 126 GLU cc_start: 0.8776 (tm-30) cc_final: 0.8400 (tm-30) REVERT: i 193 HIS cc_start: 0.8840 (OUTLIER) cc_final: 0.8517 (t-90) REVERT: j 99 GLU cc_start: 0.8263 (tp30) cc_final: 0.7909 (tp30) REVERT: j 102 ARG cc_start: 0.8220 (ttp80) cc_final: 0.7358 (ttp-110) REVERT: j 124 GLU cc_start: 0.7413 (tp30) cc_final: 0.7051 (tp30) REVERT: j 126 GLU cc_start: 0.8766 (tm-30) cc_final: 0.8328 (tm-30) REVERT: j 203 GLU cc_start: 0.8084 (tt0) cc_final: 0.7832 (tt0) REVERT: k 124 GLU cc_start: 0.7784 (tp30) cc_final: 0.7283 (tp30) REVERT: k 126 GLU cc_start: 0.8783 (tm-30) cc_final: 0.8371 (tm-30) REVERT: l 126 GLU cc_start: 0.8870 (tm-30) cc_final: 0.8370 (tp30) REVERT: m 79 ARG cc_start: 0.7979 (OUTLIER) cc_final: 0.7647 (ptm160) REVERT: m 102 ARG cc_start: 0.8176 (ttp80) cc_final: 0.7767 (ttp-170) REVERT: m 124 GLU cc_start: 0.7723 (tp30) cc_final: 0.7092 (tp30) REVERT: m 193 HIS cc_start: 0.8884 (OUTLIER) cc_final: 0.8343 (t70) REVERT: m 244 MET cc_start: 0.8149 (mtm) cc_final: 0.7546 (ttp) REVERT: n 79 ARG cc_start: 0.8017 (OUTLIER) cc_final: 0.7813 (ptt180) REVERT: n 126 GLU cc_start: 0.8779 (tm-30) cc_final: 0.8401 (tm-30) REVERT: n 193 HIS cc_start: 0.8836 (OUTLIER) cc_final: 0.8509 (t-90) REVERT: o 99 GLU cc_start: 0.8262 (tp30) cc_final: 0.7908 (tp30) REVERT: o 102 ARG cc_start: 0.8219 (ttp80) cc_final: 0.7362 (ttp-110) REVERT: o 124 GLU cc_start: 0.7413 (tp30) cc_final: 0.7049 (tp30) REVERT: o 126 GLU cc_start: 0.8766 (tm-30) cc_final: 0.8327 (tm-30) REVERT: o 203 GLU cc_start: 0.8084 (tt0) cc_final: 0.7834 (tt0) REVERT: p 124 GLU cc_start: 0.7782 (tp30) cc_final: 0.7279 (tp30) REVERT: p 126 GLU cc_start: 0.8783 (tm-30) cc_final: 0.8371 (tm-30) REVERT: q 126 GLU cc_start: 0.8870 (tm-30) cc_final: 0.8374 (tp30) REVERT: r 79 ARG cc_start: 0.7982 (OUTLIER) cc_final: 0.7655 (ptm160) REVERT: r 102 ARG cc_start: 0.8174 (ttp80) cc_final: 0.7766 (ttp-170) REVERT: r 124 GLU cc_start: 0.7726 (tp30) cc_final: 0.7094 (tp30) REVERT: r 193 HIS cc_start: 0.8885 (OUTLIER) cc_final: 0.8341 (t70) REVERT: r 244 MET cc_start: 0.8151 (mtm) cc_final: 0.7555 (ttp) REVERT: s 79 ARG cc_start: 0.8018 (OUTLIER) cc_final: 0.7813 (ptt180) REVERT: s 126 GLU cc_start: 0.8777 (tm-30) cc_final: 0.8401 (tm-30) REVERT: s 193 HIS cc_start: 0.8837 (OUTLIER) cc_final: 0.8511 (t-90) REVERT: t 99 GLU cc_start: 0.8264 (tp30) cc_final: 0.7907 (tp30) REVERT: t 102 ARG cc_start: 0.8217 (ttp80) cc_final: 0.7357 (ttp-110) REVERT: t 124 GLU cc_start: 0.7418 (tp30) cc_final: 0.7052 (tp30) REVERT: t 126 GLU cc_start: 0.8764 (tm-30) cc_final: 0.8323 (tm-30) REVERT: t 203 GLU cc_start: 0.8084 (tt0) cc_final: 0.7833 (tt0) REVERT: u 124 GLU cc_start: 0.7779 (tp30) cc_final: 0.7278 (tp30) REVERT: u 126 GLU cc_start: 0.8783 (tm-30) cc_final: 0.8373 (tm-30) REVERT: v 126 GLU cc_start: 0.8869 (tm-30) cc_final: 0.8371 (tp30) REVERT: w 79 ARG cc_start: 0.7977 (OUTLIER) cc_final: 0.7648 (ptm160) REVERT: w 102 ARG cc_start: 0.8172 (ttp80) cc_final: 0.7766 (ttp-170) REVERT: w 124 GLU cc_start: 0.7725 (tp30) cc_final: 0.7091 (tp30) REVERT: w 193 HIS cc_start: 0.8884 (OUTLIER) cc_final: 0.8342 (t70) REVERT: w 244 MET cc_start: 0.8148 (mtm) cc_final: 0.7547 (ttp) REVERT: x 79 ARG cc_start: 0.8021 (OUTLIER) cc_final: 0.7814 (ptt180) REVERT: x 126 GLU cc_start: 0.8781 (tm-30) cc_final: 0.8404 (tm-30) REVERT: x 193 HIS cc_start: 0.8840 (OUTLIER) cc_final: 0.8515 (t-90) outliers start: 552 outliers final: 392 residues processed: 3340 average time/residue: 0.9541 time to fit residues: 5657.8406 Evaluate side-chains 3212 residues out of total 12900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 440 poor density : 2772 time to evaluate : 9.605 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 73 MET Chi-restraints excluded: chain A residue 76 THR Chi-restraints excluded: chain A residue 86 ILE Chi-restraints excluded: chain A residue 105 ASN Chi-restraints excluded: chain A residue 234 GLU Chi-restraints excluded: chain A residue 236 MET Chi-restraints excluded: chain A residue 264 LEU Chi-restraints excluded: chain B residue 73 MET Chi-restraints excluded: chain B residue 76 THR Chi-restraints excluded: chain B residue 105 ASN Chi-restraints excluded: chain B residue 165 VAL Chi-restraints excluded: chain C residue 49 THR Chi-restraints excluded: chain C residue 71 THR Chi-restraints excluded: chain C residue 73 MET Chi-restraints excluded: chain C residue 105 ASN Chi-restraints excluded: chain C residue 106 MET Chi-restraints excluded: chain C residue 165 VAL Chi-restraints excluded: chain C residue 219 ASN Chi-restraints excluded: chain C residue 254 MET Chi-restraints excluded: chain D residue 24 ILE Chi-restraints excluded: chain D residue 49 THR Chi-restraints excluded: chain D residue 79 ARG Chi-restraints excluded: chain D residue 95 TRP Chi-restraints excluded: chain D residue 105 ASN Chi-restraints excluded: chain D residue 165 VAL Chi-restraints excluded: chain D residue 191 GLN Chi-restraints excluded: chain D residue 193 HIS Chi-restraints excluded: chain D residue 218 SER Chi-restraints excluded: chain D residue 254 MET Chi-restraints excluded: chain E residue 24 ILE Chi-restraints excluded: chain E residue 49 THR Chi-restraints excluded: chain E residue 79 ARG Chi-restraints excluded: chain E residue 86 ILE Chi-restraints excluded: chain E residue 95 TRP Chi-restraints excluded: chain E residue 105 ASN Chi-restraints excluded: chain E residue 193 HIS Chi-restraints excluded: chain F residue 73 MET Chi-restraints excluded: chain F residue 76 THR Chi-restraints excluded: chain F residue 86 ILE Chi-restraints excluded: chain F residue 105 ASN Chi-restraints excluded: chain F residue 234 GLU Chi-restraints excluded: chain F residue 236 MET Chi-restraints excluded: chain F residue 264 LEU Chi-restraints excluded: chain G residue 73 MET Chi-restraints excluded: chain G residue 76 THR Chi-restraints excluded: chain G residue 105 ASN Chi-restraints excluded: chain G residue 165 VAL Chi-restraints excluded: chain H residue 49 THR Chi-restraints excluded: chain H residue 71 THR Chi-restraints excluded: chain H residue 73 MET Chi-restraints excluded: chain H residue 105 ASN Chi-restraints excluded: chain H residue 106 MET Chi-restraints excluded: chain H residue 165 VAL Chi-restraints excluded: chain H residue 219 ASN Chi-restraints excluded: chain H residue 254 MET Chi-restraints excluded: chain I residue 24 ILE Chi-restraints excluded: chain I residue 49 THR Chi-restraints excluded: chain I residue 79 ARG Chi-restraints excluded: chain I residue 95 TRP Chi-restraints excluded: chain I residue 105 ASN Chi-restraints excluded: chain I residue 165 VAL Chi-restraints excluded: chain I residue 191 GLN Chi-restraints excluded: chain I residue 193 HIS Chi-restraints excluded: chain I residue 218 SER Chi-restraints excluded: chain I residue 254 MET Chi-restraints excluded: chain J residue 24 ILE Chi-restraints excluded: chain J residue 49 THR Chi-restraints excluded: chain J residue 79 ARG Chi-restraints excluded: chain J residue 86 ILE Chi-restraints excluded: chain J residue 95 TRP Chi-restraints excluded: chain J residue 105 ASN Chi-restraints excluded: chain J residue 193 HIS Chi-restraints excluded: chain K residue 73 MET Chi-restraints excluded: chain K residue 76 THR Chi-restraints excluded: chain K residue 86 ILE Chi-restraints excluded: chain K residue 105 ASN Chi-restraints excluded: chain K residue 234 GLU Chi-restraints excluded: chain K residue 236 MET Chi-restraints excluded: chain K residue 264 LEU Chi-restraints excluded: chain L residue 73 MET Chi-restraints excluded: chain L residue 76 THR Chi-restraints excluded: chain L residue 105 ASN Chi-restraints excluded: chain L residue 165 VAL Chi-restraints excluded: chain M residue 49 THR Chi-restraints excluded: chain M residue 71 THR Chi-restraints excluded: chain M residue 73 MET Chi-restraints excluded: chain M residue 105 ASN Chi-restraints excluded: chain M residue 106 MET Chi-restraints excluded: chain M residue 165 VAL Chi-restraints excluded: chain M residue 219 ASN Chi-restraints excluded: chain M residue 254 MET Chi-restraints excluded: chain N residue 24 ILE Chi-restraints excluded: chain N residue 49 THR Chi-restraints excluded: chain N residue 79 ARG Chi-restraints excluded: chain N residue 95 TRP Chi-restraints excluded: chain N residue 105 ASN Chi-restraints excluded: chain N residue 165 VAL Chi-restraints excluded: chain N residue 191 GLN Chi-restraints excluded: chain N residue 193 HIS Chi-restraints excluded: chain N residue 218 SER Chi-restraints excluded: chain N residue 254 MET Chi-restraints excluded: chain O residue 24 ILE Chi-restraints excluded: chain O residue 49 THR Chi-restraints excluded: chain O residue 79 ARG Chi-restraints excluded: chain O residue 86 ILE Chi-restraints excluded: chain O residue 95 TRP Chi-restraints excluded: chain O residue 105 ASN Chi-restraints excluded: chain O residue 193 HIS Chi-restraints excluded: chain P residue 73 MET Chi-restraints excluded: chain P residue 76 THR Chi-restraints excluded: chain P residue 86 ILE Chi-restraints excluded: chain P residue 105 ASN Chi-restraints excluded: chain P residue 234 GLU Chi-restraints excluded: chain P residue 236 MET Chi-restraints excluded: chain P residue 264 LEU Chi-restraints excluded: chain Q residue 73 MET Chi-restraints excluded: chain Q residue 76 THR Chi-restraints excluded: chain Q residue 105 ASN Chi-restraints excluded: chain Q residue 165 VAL Chi-restraints excluded: chain R residue 49 THR Chi-restraints excluded: chain R residue 71 THR Chi-restraints excluded: chain R residue 73 MET Chi-restraints excluded: chain R residue 105 ASN Chi-restraints excluded: chain R residue 106 MET Chi-restraints excluded: chain R residue 165 VAL Chi-restraints excluded: chain R residue 219 ASN Chi-restraints excluded: chain R residue 254 MET Chi-restraints excluded: chain S residue 24 ILE Chi-restraints excluded: chain S residue 49 THR Chi-restraints excluded: chain S residue 79 ARG Chi-restraints excluded: chain S residue 95 TRP Chi-restraints excluded: chain S residue 105 ASN Chi-restraints excluded: chain S residue 165 VAL Chi-restraints excluded: chain S residue 191 GLN Chi-restraints excluded: chain S residue 193 HIS Chi-restraints excluded: chain S residue 218 SER Chi-restraints excluded: chain S residue 254 MET Chi-restraints excluded: chain T residue 24 ILE Chi-restraints excluded: chain T residue 49 THR Chi-restraints excluded: chain T residue 79 ARG Chi-restraints excluded: chain T residue 86 ILE Chi-restraints excluded: chain T residue 95 TRP Chi-restraints excluded: chain T residue 105 ASN Chi-restraints excluded: chain T residue 193 HIS Chi-restraints excluded: chain U residue 73 MET Chi-restraints excluded: chain U residue 76 THR Chi-restraints excluded: chain U residue 86 ILE Chi-restraints excluded: chain U residue 105 ASN Chi-restraints excluded: chain U residue 234 GLU Chi-restraints excluded: chain U residue 236 MET Chi-restraints excluded: chain U residue 264 LEU Chi-restraints excluded: chain V residue 73 MET Chi-restraints excluded: chain V residue 76 THR Chi-restraints excluded: chain V residue 105 ASN Chi-restraints excluded: chain V residue 165 VAL Chi-restraints excluded: chain W residue 49 THR Chi-restraints excluded: chain W residue 71 THR Chi-restraints excluded: chain W residue 73 MET Chi-restraints excluded: chain W residue 86 ILE Chi-restraints excluded: chain W residue 105 ASN Chi-restraints excluded: chain W residue 106 MET Chi-restraints excluded: chain W residue 165 VAL Chi-restraints excluded: chain W residue 219 ASN Chi-restraints excluded: chain W residue 254 MET Chi-restraints excluded: chain X residue 24 ILE Chi-restraints excluded: chain X residue 49 THR Chi-restraints excluded: chain X residue 79 ARG Chi-restraints excluded: chain X residue 95 TRP Chi-restraints excluded: chain X residue 105 ASN Chi-restraints excluded: chain X residue 165 VAL Chi-restraints excluded: chain X residue 191 GLN Chi-restraints excluded: chain X residue 193 HIS Chi-restraints excluded: chain X residue 218 SER Chi-restraints excluded: chain X residue 254 MET Chi-restraints excluded: chain Y residue 24 ILE Chi-restraints excluded: chain Y residue 49 THR Chi-restraints excluded: chain Y residue 79 ARG Chi-restraints excluded: chain Y residue 86 ILE Chi-restraints excluded: chain Y residue 95 TRP Chi-restraints excluded: chain Y residue 105 ASN Chi-restraints excluded: chain Y residue 193 HIS Chi-restraints excluded: chain Z residue 73 MET Chi-restraints excluded: chain Z residue 76 THR Chi-restraints excluded: chain Z residue 86 ILE Chi-restraints excluded: chain Z residue 105 ASN Chi-restraints excluded: chain Z residue 234 GLU Chi-restraints excluded: chain Z residue 236 MET Chi-restraints excluded: chain Z residue 264 LEU Chi-restraints excluded: chain 0 residue 73 MET Chi-restraints excluded: chain 0 residue 76 THR Chi-restraints excluded: chain 0 residue 105 ASN Chi-restraints excluded: chain 0 residue 165 VAL Chi-restraints excluded: chain 1 residue 49 THR Chi-restraints excluded: chain 1 residue 71 THR Chi-restraints excluded: chain 1 residue 73 MET Chi-restraints excluded: chain 1 residue 86 ILE Chi-restraints excluded: chain 1 residue 105 ASN Chi-restraints excluded: chain 1 residue 106 MET Chi-restraints excluded: chain 1 residue 165 VAL Chi-restraints excluded: chain 1 residue 219 ASN Chi-restraints excluded: chain 1 residue 254 MET Chi-restraints excluded: chain 2 residue 24 ILE Chi-restraints excluded: chain 2 residue 49 THR Chi-restraints excluded: chain 2 residue 79 ARG Chi-restraints excluded: chain 2 residue 95 TRP Chi-restraints excluded: chain 2 residue 105 ASN Chi-restraints excluded: chain 2 residue 165 VAL Chi-restraints excluded: chain 2 residue 191 GLN Chi-restraints excluded: chain 2 residue 193 HIS Chi-restraints excluded: chain 2 residue 218 SER Chi-restraints excluded: chain 2 residue 254 MET Chi-restraints excluded: chain 3 residue 24 ILE Chi-restraints excluded: chain 3 residue 49 THR Chi-restraints excluded: chain 3 residue 79 ARG Chi-restraints excluded: chain 3 residue 86 ILE Chi-restraints excluded: chain 3 residue 95 TRP Chi-restraints excluded: chain 3 residue 105 ASN Chi-restraints excluded: chain 3 residue 193 HIS Chi-restraints excluded: chain 4 residue 73 MET Chi-restraints excluded: chain 4 residue 76 THR Chi-restraints excluded: chain 4 residue 86 ILE Chi-restraints excluded: chain 4 residue 105 ASN Chi-restraints excluded: chain 4 residue 234 GLU Chi-restraints excluded: chain 4 residue 236 MET Chi-restraints excluded: chain 4 residue 264 LEU Chi-restraints excluded: chain 5 residue 73 MET Chi-restraints excluded: chain 5 residue 76 THR Chi-restraints excluded: chain 5 residue 105 ASN Chi-restraints excluded: chain 5 residue 165 VAL Chi-restraints excluded: chain 6 residue 49 THR Chi-restraints excluded: chain 6 residue 71 THR Chi-restraints excluded: chain 6 residue 73 MET Chi-restraints excluded: chain 6 residue 86 ILE Chi-restraints excluded: chain 6 residue 105 ASN Chi-restraints excluded: chain 6 residue 106 MET Chi-restraints excluded: chain 6 residue 165 VAL Chi-restraints excluded: chain 6 residue 219 ASN Chi-restraints excluded: chain 6 residue 254 MET Chi-restraints excluded: chain 7 residue 24 ILE Chi-restraints excluded: chain 7 residue 49 THR Chi-restraints excluded: chain 7 residue 79 ARG Chi-restraints excluded: chain 7 residue 95 TRP Chi-restraints excluded: chain 7 residue 105 ASN Chi-restraints excluded: chain 7 residue 165 VAL Chi-restraints excluded: chain 7 residue 191 GLN Chi-restraints excluded: chain 7 residue 193 HIS Chi-restraints excluded: chain 7 residue 218 SER Chi-restraints excluded: chain 7 residue 254 MET Chi-restraints excluded: chain 8 residue 24 ILE Chi-restraints excluded: chain 8 residue 49 THR Chi-restraints excluded: chain 8 residue 79 ARG Chi-restraints excluded: chain 8 residue 86 ILE Chi-restraints excluded: chain 8 residue 95 TRP Chi-restraints excluded: chain 8 residue 105 ASN Chi-restraints excluded: chain 8 residue 193 HIS Chi-restraints excluded: chain 9 residue 73 MET Chi-restraints excluded: chain 9 residue 76 THR Chi-restraints excluded: chain 9 residue 86 ILE Chi-restraints excluded: chain 9 residue 105 ASN Chi-restraints excluded: chain 9 residue 234 GLU Chi-restraints excluded: chain 9 residue 236 MET Chi-restraints excluded: chain 9 residue 264 LEU Chi-restraints excluded: chain a residue 73 MET Chi-restraints excluded: chain a residue 76 THR Chi-restraints excluded: chain a residue 105 ASN Chi-restraints excluded: chain a residue 165 VAL Chi-restraints excluded: chain b residue 49 THR Chi-restraints excluded: chain b residue 71 THR Chi-restraints excluded: chain b residue 73 MET Chi-restraints excluded: chain b residue 86 ILE Chi-restraints excluded: chain b residue 105 ASN Chi-restraints excluded: chain b residue 106 MET Chi-restraints excluded: chain b residue 165 VAL Chi-restraints excluded: chain b residue 219 ASN Chi-restraints excluded: chain b residue 254 MET Chi-restraints excluded: chain c residue 24 ILE Chi-restraints excluded: chain c residue 49 THR Chi-restraints excluded: chain c residue 79 ARG Chi-restraints excluded: chain c residue 95 TRP Chi-restraints excluded: chain c residue 105 ASN Chi-restraints excluded: chain c residue 165 VAL Chi-restraints excluded: chain c residue 191 GLN Chi-restraints excluded: chain c residue 193 HIS Chi-restraints excluded: chain c residue 218 SER Chi-restraints excluded: chain c residue 254 MET Chi-restraints excluded: chain d residue 24 ILE Chi-restraints excluded: chain d residue 49 THR Chi-restraints excluded: chain d residue 79 ARG Chi-restraints excluded: chain d residue 86 ILE Chi-restraints excluded: chain d residue 95 TRP Chi-restraints excluded: chain d residue 105 ASN Chi-restraints excluded: chain d residue 193 HIS Chi-restraints excluded: chain e residue 73 MET Chi-restraints excluded: chain e residue 76 THR Chi-restraints excluded: chain e residue 86 ILE Chi-restraints excluded: chain e residue 105 ASN Chi-restraints excluded: chain e residue 234 GLU Chi-restraints excluded: chain e residue 236 MET Chi-restraints excluded: chain e residue 264 LEU Chi-restraints excluded: chain f residue 73 MET Chi-restraints excluded: chain f residue 76 THR Chi-restraints excluded: chain f residue 105 ASN Chi-restraints excluded: chain f residue 165 VAL Chi-restraints excluded: chain g residue 49 THR Chi-restraints excluded: chain g residue 71 THR Chi-restraints excluded: chain g residue 73 MET Chi-restraints excluded: chain g residue 86 ILE Chi-restraints excluded: chain g residue 105 ASN Chi-restraints excluded: chain g residue 106 MET Chi-restraints excluded: chain g residue 165 VAL Chi-restraints excluded: chain g residue 219 ASN Chi-restraints excluded: chain g residue 254 MET Chi-restraints excluded: chain h residue 24 ILE Chi-restraints excluded: chain h residue 49 THR Chi-restraints excluded: chain h residue 79 ARG Chi-restraints excluded: chain h residue 95 TRP Chi-restraints excluded: chain h residue 105 ASN Chi-restraints excluded: chain h residue 165 VAL Chi-restraints excluded: chain h residue 191 GLN Chi-restraints excluded: chain h residue 193 HIS Chi-restraints excluded: chain h residue 218 SER Chi-restraints excluded: chain h residue 254 MET Chi-restraints excluded: chain i residue 24 ILE Chi-restraints excluded: chain i residue 49 THR Chi-restraints excluded: chain i residue 79 ARG Chi-restraints excluded: chain i residue 86 ILE Chi-restraints excluded: chain i residue 95 TRP Chi-restraints excluded: chain i residue 105 ASN Chi-restraints excluded: chain i residue 193 HIS Chi-restraints excluded: chain j residue 73 MET Chi-restraints excluded: chain j residue 76 THR Chi-restraints excluded: chain j residue 86 ILE Chi-restraints excluded: chain j residue 105 ASN Chi-restraints excluded: chain j residue 234 GLU Chi-restraints excluded: chain j residue 236 MET Chi-restraints excluded: chain j residue 264 LEU Chi-restraints excluded: chain k residue 73 MET Chi-restraints excluded: chain k residue 76 THR Chi-restraints excluded: chain k residue 105 ASN Chi-restraints excluded: chain k residue 165 VAL Chi-restraints excluded: chain l residue 49 THR Chi-restraints excluded: chain l residue 71 THR Chi-restraints excluded: chain l residue 73 MET Chi-restraints excluded: chain l residue 86 ILE Chi-restraints excluded: chain l residue 105 ASN Chi-restraints excluded: chain l residue 106 MET Chi-restraints excluded: chain l residue 165 VAL Chi-restraints excluded: chain l residue 219 ASN Chi-restraints excluded: chain l residue 254 MET Chi-restraints excluded: chain m residue 24 ILE Chi-restraints excluded: chain m residue 49 THR Chi-restraints excluded: chain m residue 79 ARG Chi-restraints excluded: chain m residue 95 TRP Chi-restraints excluded: chain m residue 105 ASN Chi-restraints excluded: chain m residue 165 VAL Chi-restraints excluded: chain m residue 191 GLN Chi-restraints excluded: chain m residue 193 HIS Chi-restraints excluded: chain m residue 218 SER Chi-restraints excluded: chain m residue 254 MET Chi-restraints excluded: chain n residue 24 ILE Chi-restraints excluded: chain n residue 49 THR Chi-restraints excluded: chain n residue 79 ARG Chi-restraints excluded: chain n residue 86 ILE Chi-restraints excluded: chain n residue 95 TRP Chi-restraints excluded: chain n residue 105 ASN Chi-restraints excluded: chain n residue 193 HIS Chi-restraints excluded: chain o residue 73 MET Chi-restraints excluded: chain o residue 76 THR Chi-restraints excluded: chain o residue 86 ILE Chi-restraints excluded: chain o residue 105 ASN Chi-restraints excluded: chain o residue 234 GLU Chi-restraints excluded: chain o residue 236 MET Chi-restraints excluded: chain o residue 264 LEU Chi-restraints excluded: chain p residue 73 MET Chi-restraints excluded: chain p residue 76 THR Chi-restraints excluded: chain p residue 105 ASN Chi-restraints excluded: chain p residue 165 VAL Chi-restraints excluded: chain q residue 49 THR Chi-restraints excluded: chain q residue 71 THR Chi-restraints excluded: chain q residue 73 MET Chi-restraints excluded: chain q residue 86 ILE Chi-restraints excluded: chain q residue 105 ASN Chi-restraints excluded: chain q residue 106 MET Chi-restraints excluded: chain q residue 165 VAL Chi-restraints excluded: chain q residue 219 ASN Chi-restraints excluded: chain q residue 254 MET Chi-restraints excluded: chain r residue 24 ILE Chi-restraints excluded: chain r residue 49 THR Chi-restraints excluded: chain r residue 79 ARG Chi-restraints excluded: chain r residue 95 TRP Chi-restraints excluded: chain r residue 105 ASN Chi-restraints excluded: chain r residue 165 VAL Chi-restraints excluded: chain r residue 191 GLN Chi-restraints excluded: chain r residue 193 HIS Chi-restraints excluded: chain r residue 218 SER Chi-restraints excluded: chain r residue 254 MET Chi-restraints excluded: chain s residue 24 ILE Chi-restraints excluded: chain s residue 49 THR Chi-restraints excluded: chain s residue 79 ARG Chi-restraints excluded: chain s residue 86 ILE Chi-restraints excluded: chain s residue 95 TRP Chi-restraints excluded: chain s residue 105 ASN Chi-restraints excluded: chain s residue 193 HIS Chi-restraints excluded: chain t residue 73 MET Chi-restraints excluded: chain t residue 76 THR Chi-restraints excluded: chain t residue 86 ILE Chi-restraints excluded: chain t residue 105 ASN Chi-restraints excluded: chain t residue 234 GLU Chi-restraints excluded: chain t residue 236 MET Chi-restraints excluded: chain t residue 264 LEU Chi-restraints excluded: chain u residue 73 MET Chi-restraints excluded: chain u residue 76 THR Chi-restraints excluded: chain u residue 105 ASN Chi-restraints excluded: chain u residue 165 VAL Chi-restraints excluded: chain v residue 49 THR Chi-restraints excluded: chain v residue 71 THR Chi-restraints excluded: chain v residue 73 MET Chi-restraints excluded: chain v residue 86 ILE Chi-restraints excluded: chain v residue 105 ASN Chi-restraints excluded: chain v residue 106 MET Chi-restraints excluded: chain v residue 165 VAL Chi-restraints excluded: chain v residue 219 ASN Chi-restraints excluded: chain v residue 254 MET Chi-restraints excluded: chain w residue 24 ILE Chi-restraints excluded: chain w residue 49 THR Chi-restraints excluded: chain w residue 79 ARG Chi-restraints excluded: chain w residue 95 TRP Chi-restraints excluded: chain w residue 105 ASN Chi-restraints excluded: chain w residue 165 VAL Chi-restraints excluded: chain w residue 191 GLN Chi-restraints excluded: chain w residue 193 HIS Chi-restraints excluded: chain w residue 218 SER Chi-restraints excluded: chain w residue 254 MET Chi-restraints excluded: chain x residue 24 ILE Chi-restraints excluded: chain x residue 49 THR Chi-restraints excluded: chain x residue 79 ARG Chi-restraints excluded: chain x residue 86 ILE Chi-restraints excluded: chain x residue 95 TRP Chi-restraints excluded: chain x residue 105 ASN Chi-restraints excluded: chain x residue 193 HIS Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1402 optimal weight: 6.9990 chunk 1067 optimal weight: 6.9990 chunk 736 optimal weight: 7.9990 chunk 157 optimal weight: 7.9990 chunk 677 optimal weight: 5.9990 chunk 952 optimal weight: 9.9990 chunk 1424 optimal weight: 5.9990 chunk 1507 optimal weight: 1.9990 chunk 744 optimal weight: 1.9990 chunk 1349 optimal weight: 0.6980 chunk 406 optimal weight: 6.9990 overall best weight: 3.3388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 105 ASN ** B 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 105 ASN D 193 HIS ** D 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 193 HIS F 105 ASN ** F 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 105 ASN ** G 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 105 ASN ** H 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 105 ASN I 193 HIS ** I 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 105 ASN J 193 HIS K 105 ASN ** K 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 105 ASN ** L 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 105 ASN ** M 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 105 ASN N 193 HIS ** N 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 105 ASN O 193 HIS ** P 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 105 ASN ** Q 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 105 ASN ** R 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 105 ASN S 193 HIS T 193 HIS U 105 ASN U 174 GLN ** U 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 105 ASN ** V 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 105 ASN ** W 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 193 HIS ** X 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 105 ASN Y 193 HIS ** Y 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 105 ASN Z 174 GLN ** Z 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0 105 ASN ** 0 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1 105 ASN ** 1 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 2 105 ASN 2 193 HIS ** 2 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 3 105 ASN 3 193 HIS 4 105 ASN 4 174 GLN ** 4 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5 105 ASN ** 5 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 6 105 ASN ** 6 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 7 105 ASN 7 193 HIS ** 7 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 9 174 GLN ** 9 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 105 ASN ** a 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 105 ASN ** b 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 105 ASN c 193 HIS ** c 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 105 ASN ** e 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 105 ASN ** f 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 105 ASN h 105 ASN h 193 HIS i 105 ASN i 193 HIS j 174 GLN ** j 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 105 ASN ** k 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 105 ASN ** l 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 105 ASN m 193 HIS ** m 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 105 ASN n 193 HIS o 105 ASN ** o 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p 105 ASN ** p 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 105 ASN r 105 ASN r 193 HIS s 105 ASN s 193 HIS t 174 GLN ** t 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 105 ASN ** u 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 105 ASN ** v 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** w 105 ASN w 193 HIS ** w 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** x 193 HIS Total number of N/Q/H flips: 76 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8195 moved from start: 0.1952 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 124920 Z= 0.233 Angle : 0.623 6.408 169560 Z= 0.330 Chirality : 0.042 0.128 19080 Planarity : 0.004 0.051 22140 Dihedral : 5.439 29.638 17580 Min Nonbonded Distance : 2.266 Molprobity Statistics. All-atom Clashscore : 10.76 Ramachandran Plot: Outliers : 0.00 % Allowed : 13.45 % Favored : 86.55 % Rotamer: Outliers : 4.78 % Allowed : 16.69 % Favored : 78.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.70 (0.07), residues: 15660 helix: 1.74 (0.07), residues: 4980 sheet: -2.21 (0.08), residues: 3540 loop : -2.74 (0.07), residues: 7140 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP O 95 HIS 0.003 0.001 HIS N 193 PHE 0.027 0.002 PHE D 161 TYR 0.016 0.001 TYR n 52 ARG 0.002 0.000 ARG S 102 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31320 Ramachandran restraints generated. 15660 Oldfield, 0 Emsley, 15660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31320 Ramachandran restraints generated. 15660 Oldfield, 0 Emsley, 15660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3412 residues out of total 12900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 597 poor density : 2815 time to evaluate : 9.953 Fit side-chains REVERT: A 79 ARG cc_start: 0.7939 (OUTLIER) cc_final: 0.7228 (ptt180) REVERT: A 99 GLU cc_start: 0.8228 (tp30) cc_final: 0.7680 (tp30) REVERT: A 102 ARG cc_start: 0.8259 (ttp80) cc_final: 0.7292 (ttp80) REVERT: A 124 GLU cc_start: 0.7332 (tp30) cc_final: 0.7121 (tp30) REVERT: A 126 GLU cc_start: 0.8672 (tm-30) cc_final: 0.8292 (tm-30) REVERT: A 203 GLU cc_start: 0.8032 (tt0) cc_final: 0.7776 (tt0) REVERT: B 79 ARG cc_start: 0.7810 (OUTLIER) cc_final: 0.7325 (ptt180) REVERT: B 124 GLU cc_start: 0.7605 (tp30) cc_final: 0.7083 (tp30) REVERT: C 264 LEU cc_start: 0.8442 (mt) cc_final: 0.7924 (mt) REVERT: D 102 ARG cc_start: 0.8121 (ttp80) cc_final: 0.7625 (ttp-170) REVERT: D 124 GLU cc_start: 0.7554 (tp30) cc_final: 0.7130 (tp30) REVERT: D 177 PHE cc_start: 0.7974 (OUTLIER) cc_final: 0.7756 (p90) REVERT: D 193 HIS cc_start: 0.8770 (OUTLIER) cc_final: 0.8273 (t-90) REVERT: D 244 MET cc_start: 0.8114 (mtm) cc_final: 0.7837 (ttp) REVERT: E 193 HIS cc_start: 0.8690 (OUTLIER) cc_final: 0.8350 (t-90) REVERT: F 79 ARG cc_start: 0.7941 (OUTLIER) cc_final: 0.7232 (ptt180) REVERT: F 99 GLU cc_start: 0.8227 (tp30) cc_final: 0.7920 (tp30) REVERT: F 102 ARG cc_start: 0.8230 (ttp80) cc_final: 0.7254 (ttp-110) REVERT: F 124 GLU cc_start: 0.7333 (tp30) cc_final: 0.7115 (tp30) REVERT: F 126 GLU cc_start: 0.8671 (tm-30) cc_final: 0.8257 (tm-30) REVERT: F 203 GLU cc_start: 0.8030 (tt0) cc_final: 0.7775 (tt0) REVERT: G 79 ARG cc_start: 0.7813 (OUTLIER) cc_final: 0.7325 (ptt180) REVERT: G 124 GLU cc_start: 0.7608 (tp30) cc_final: 0.7085 (tp30) REVERT: H 264 LEU cc_start: 0.8443 (mt) cc_final: 0.7922 (mt) REVERT: I 102 ARG cc_start: 0.8121 (ttp80) cc_final: 0.7627 (ttp-170) REVERT: I 124 GLU cc_start: 0.7554 (tp30) cc_final: 0.7126 (tp30) REVERT: I 177 PHE cc_start: 0.7974 (OUTLIER) cc_final: 0.7758 (p90) REVERT: I 193 HIS cc_start: 0.8771 (OUTLIER) cc_final: 0.8274 (t-90) REVERT: I 244 MET cc_start: 0.8113 (mtm) cc_final: 0.7829 (ttp) REVERT: J 193 HIS cc_start: 0.8691 (OUTLIER) cc_final: 0.8351 (t-90) REVERT: K 79 ARG cc_start: 0.7941 (OUTLIER) cc_final: 0.7234 (ptt180) REVERT: K 99 GLU cc_start: 0.8225 (tp30) cc_final: 0.7915 (tp30) REVERT: K 102 ARG cc_start: 0.8229 (ttp80) cc_final: 0.7247 (ttp-110) REVERT: K 124 GLU cc_start: 0.7333 (tp30) cc_final: 0.7112 (tp30) REVERT: K 126 GLU cc_start: 0.8674 (tm-30) cc_final: 0.8261 (tm-30) REVERT: K 203 GLU cc_start: 0.8031 (tt0) cc_final: 0.7776 (tt0) REVERT: L 79 ARG cc_start: 0.7808 (OUTLIER) cc_final: 0.7324 (ptt180) REVERT: L 124 GLU cc_start: 0.7607 (tp30) cc_final: 0.7082 (tp30) REVERT: M 264 LEU cc_start: 0.8342 (mt) cc_final: 0.7899 (mt) REVERT: N 102 ARG cc_start: 0.8127 (ttp80) cc_final: 0.7626 (ttp-170) REVERT: N 124 GLU cc_start: 0.7555 (tp30) cc_final: 0.7127 (tp30) REVERT: N 177 PHE cc_start: 0.7975 (OUTLIER) cc_final: 0.7758 (p90) REVERT: N 193 HIS cc_start: 0.8768 (OUTLIER) cc_final: 0.8274 (t-90) REVERT: N 244 MET cc_start: 0.8113 (mtm) cc_final: 0.7831 (ttp) REVERT: O 193 HIS cc_start: 0.8693 (OUTLIER) cc_final: 0.8351 (t-90) REVERT: P 79 ARG cc_start: 0.7938 (OUTLIER) cc_final: 0.7231 (ptt180) REVERT: P 99 GLU cc_start: 0.8236 (tp30) cc_final: 0.7690 (tp30) REVERT: P 102 ARG cc_start: 0.8260 (ttp80) cc_final: 0.7293 (ttp80) REVERT: P 124 GLU cc_start: 0.7330 (tp30) cc_final: 0.7115 (tp30) REVERT: P 126 GLU cc_start: 0.8672 (tm-30) cc_final: 0.8259 (tm-30) REVERT: P 203 GLU cc_start: 0.8032 (tt0) cc_final: 0.7780 (tt0) REVERT: Q 79 ARG cc_start: 0.7815 (OUTLIER) cc_final: 0.7325 (ptt180) REVERT: Q 124 GLU cc_start: 0.7604 (tp30) cc_final: 0.7083 (tp30) REVERT: R 264 LEU cc_start: 0.8345 (mt) cc_final: 0.7900 (mt) REVERT: S 102 ARG cc_start: 0.8127 (ttp80) cc_final: 0.7628 (ttp-170) REVERT: S 124 GLU cc_start: 0.7555 (tp30) cc_final: 0.7126 (tp30) REVERT: S 177 PHE cc_start: 0.7975 (OUTLIER) cc_final: 0.7755 (p90) REVERT: S 193 HIS cc_start: 0.8768 (OUTLIER) cc_final: 0.8275 (t-90) REVERT: S 244 MET cc_start: 0.8116 (mtm) cc_final: 0.7829 (ttp) REVERT: T 193 HIS cc_start: 0.8689 (OUTLIER) cc_final: 0.8349 (t-90) REVERT: U 79 ARG cc_start: 0.7938 (OUTLIER) cc_final: 0.7231 (ptt180) REVERT: U 99 GLU cc_start: 0.8227 (tp30) cc_final: 0.7918 (tp30) REVERT: U 102 ARG cc_start: 0.8231 (ttp80) cc_final: 0.7254 (ttp-110) REVERT: U 124 GLU cc_start: 0.7330 (tp30) cc_final: 0.7116 (tp30) REVERT: U 126 GLU cc_start: 0.8671 (tm-30) cc_final: 0.8259 (tm-30) REVERT: U 203 GLU cc_start: 0.8032 (tt0) cc_final: 0.7780 (tt0) REVERT: V 79 ARG cc_start: 0.7815 (OUTLIER) cc_final: 0.7325 (ptt180) REVERT: V 124 GLU cc_start: 0.7604 (tp30) cc_final: 0.7083 (tp30) REVERT: W 264 LEU cc_start: 0.8344 (mt) cc_final: 0.7878 (mt) REVERT: X 102 ARG cc_start: 0.8183 (ttp80) cc_final: 0.7689 (ttp-170) REVERT: X 124 GLU cc_start: 0.7555 (tp30) cc_final: 0.7125 (tp30) REVERT: X 177 PHE cc_start: 0.7975 (OUTLIER) cc_final: 0.7756 (p90) REVERT: X 193 HIS cc_start: 0.8769 (OUTLIER) cc_final: 0.8276 (t-90) REVERT: X 244 MET cc_start: 0.8117 (mtm) cc_final: 0.7831 (ttp) REVERT: Y 193 HIS cc_start: 0.8689 (OUTLIER) cc_final: 0.8349 (t-90) REVERT: Z 79 ARG cc_start: 0.7941 (OUTLIER) cc_final: 0.7234 (ptt180) REVERT: Z 99 GLU cc_start: 0.8225 (tp30) cc_final: 0.7915 (tp30) REVERT: Z 102 ARG cc_start: 0.8229 (ttp80) cc_final: 0.7247 (ttp-110) REVERT: Z 124 GLU cc_start: 0.7333 (tp30) cc_final: 0.7112 (tp30) REVERT: Z 126 GLU cc_start: 0.8674 (tm-30) cc_final: 0.8261 (tm-30) REVERT: Z 203 GLU cc_start: 0.8031 (tt0) cc_final: 0.7776 (tt0) REVERT: 0 79 ARG cc_start: 0.7808 (OUTLIER) cc_final: 0.7326 (ptt180) REVERT: 0 124 GLU cc_start: 0.7606 (tp30) cc_final: 0.7081 (tp30) REVERT: 1 264 LEU cc_start: 0.8342 (mt) cc_final: 0.7876 (mt) REVERT: 2 102 ARG cc_start: 0.8127 (ttp80) cc_final: 0.7625 (ttp-170) REVERT: 2 124 GLU cc_start: 0.7555 (tp30) cc_final: 0.7127 (tp30) REVERT: 2 177 PHE cc_start: 0.7975 (OUTLIER) cc_final: 0.7758 (p90) REVERT: 2 193 HIS cc_start: 0.8768 (OUTLIER) cc_final: 0.8275 (t-90) REVERT: 2 244 MET cc_start: 0.8113 (mtm) cc_final: 0.7831 (ttp) REVERT: 3 193 HIS cc_start: 0.8692 (OUTLIER) cc_final: 0.8351 (t-90) REVERT: 4 79 ARG cc_start: 0.7941 (OUTLIER) cc_final: 0.7232 (ptt180) REVERT: 4 99 GLU cc_start: 0.8227 (tp30) cc_final: 0.7920 (tp30) REVERT: 4 102 ARG cc_start: 0.8230 (ttp80) cc_final: 0.7254 (ttp-110) REVERT: 4 124 GLU cc_start: 0.7334 (tp30) cc_final: 0.7114 (tp30) REVERT: 4 126 GLU cc_start: 0.8671 (tm-30) cc_final: 0.8257 (tm-30) REVERT: 4 203 GLU cc_start: 0.8030 (tt0) cc_final: 0.7775 (tt0) REVERT: 5 79 ARG cc_start: 0.7814 (OUTLIER) cc_final: 0.7327 (ptt180) REVERT: 5 124 GLU cc_start: 0.7607 (tp30) cc_final: 0.7084 (tp30) REVERT: 6 264 LEU cc_start: 0.8346 (mt) cc_final: 0.7876 (mt) REVERT: 7 102 ARG cc_start: 0.8122 (ttp80) cc_final: 0.7627 (ttp-170) REVERT: 7 124 GLU cc_start: 0.7553 (tp30) cc_final: 0.7126 (tp30) REVERT: 7 177 PHE cc_start: 0.7974 (OUTLIER) cc_final: 0.7758 (p90) REVERT: 7 193 HIS cc_start: 0.8771 (OUTLIER) cc_final: 0.8273 (t-90) REVERT: 7 244 MET cc_start: 0.8113 (mtm) cc_final: 0.7829 (ttp) REVERT: 9 79 ARG cc_start: 0.7939 (OUTLIER) cc_final: 0.7228 (ptt180) REVERT: 9 99 GLU cc_start: 0.8229 (tp30) cc_final: 0.7680 (tp30) REVERT: 9 102 ARG cc_start: 0.8259 (ttp80) cc_final: 0.7291 (ttp80) REVERT: 9 124 GLU cc_start: 0.7332 (tp30) cc_final: 0.7121 (tp30) REVERT: 9 126 GLU cc_start: 0.8672 (tm-30) cc_final: 0.8292 (tm-30) REVERT: 9 203 GLU cc_start: 0.8032 (tt0) cc_final: 0.7776 (tt0) REVERT: a 79 ARG cc_start: 0.7810 (OUTLIER) cc_final: 0.7325 (ptt180) REVERT: a 124 GLU cc_start: 0.7606 (tp30) cc_final: 0.7084 (tp30) REVERT: b 264 LEU cc_start: 0.8343 (mt) cc_final: 0.7877 (mt) REVERT: c 102 ARG cc_start: 0.8122 (ttp80) cc_final: 0.7625 (ttp-170) REVERT: c 124 GLU cc_start: 0.7554 (tp30) cc_final: 0.7130 (tp30) REVERT: c 177 PHE cc_start: 0.7975 (OUTLIER) cc_final: 0.7756 (p90) REVERT: c 193 HIS cc_start: 0.8771 (OUTLIER) cc_final: 0.8272 (t-90) REVERT: c 244 MET cc_start: 0.8115 (mtm) cc_final: 0.7838 (ttp) REVERT: e 79 ARG cc_start: 0.7941 (OUTLIER) cc_final: 0.7234 (ptt180) REVERT: e 99 GLU cc_start: 0.8225 (tp30) cc_final: 0.7915 (tp30) REVERT: e 102 ARG cc_start: 0.8229 (ttp80) cc_final: 0.7247 (ttp-110) REVERT: e 124 GLU cc_start: 0.7333 (tp30) cc_final: 0.7112 (tp30) REVERT: e 126 GLU cc_start: 0.8674 (tm-30) cc_final: 0.8261 (tm-30) REVERT: e 203 GLU cc_start: 0.8031 (tt0) cc_final: 0.7776 (tt0) REVERT: f 79 ARG cc_start: 0.7813 (OUTLIER) cc_final: 0.7329 (ptt180) REVERT: f 124 GLU cc_start: 0.7606 (tp30) cc_final: 0.7081 (tp30) REVERT: g 264 LEU cc_start: 0.8342 (mt) cc_final: 0.7877 (mt) REVERT: h 102 ARG cc_start: 0.8127 (ttp80) cc_final: 0.7626 (ttp-170) REVERT: h 124 GLU cc_start: 0.7555 (tp30) cc_final: 0.7127 (tp30) REVERT: h 177 PHE cc_start: 0.7975 (OUTLIER) cc_final: 0.7757 (p90) REVERT: h 193 HIS cc_start: 0.8768 (OUTLIER) cc_final: 0.8275 (t-90) REVERT: h 244 MET cc_start: 0.8113 (mtm) cc_final: 0.7830 (ttp) REVERT: i 193 HIS cc_start: 0.8693 (OUTLIER) cc_final: 0.8351 (t-90) REVERT: j 79 ARG cc_start: 0.7938 (OUTLIER) cc_final: 0.7231 (ptt180) REVERT: j 99 GLU cc_start: 0.8236 (tp30) cc_final: 0.7690 (tp30) REVERT: j 102 ARG cc_start: 0.8259 (ttp80) cc_final: 0.7293 (ttp80) REVERT: j 124 GLU cc_start: 0.7330 (tp30) cc_final: 0.7115 (tp30) REVERT: j 126 GLU cc_start: 0.8672 (tm-30) cc_final: 0.8259 (tm-30) REVERT: j 203 GLU cc_start: 0.8031 (tt0) cc_final: 0.7780 (tt0) REVERT: k 79 ARG cc_start: 0.7817 (OUTLIER) cc_final: 0.7326 (ptt180) REVERT: k 124 GLU cc_start: 0.7603 (tp30) cc_final: 0.7083 (tp30) REVERT: l 264 LEU cc_start: 0.8346 (mt) cc_final: 0.7879 (mt) REVERT: m 102 ARG cc_start: 0.8127 (ttp80) cc_final: 0.7628 (ttp-170) REVERT: m 124 GLU cc_start: 0.7556 (tp30) cc_final: 0.7126 (tp30) REVERT: m 177 PHE cc_start: 0.7975 (OUTLIER) cc_final: 0.7756 (p90) REVERT: m 193 HIS cc_start: 0.8769 (OUTLIER) cc_final: 0.8275 (t-90) REVERT: m 244 MET cc_start: 0.8117 (mtm) cc_final: 0.7831 (ttp) REVERT: n 193 HIS cc_start: 0.8689 (OUTLIER) cc_final: 0.8349 (t-90) REVERT: o 79 ARG cc_start: 0.7939 (OUTLIER) cc_final: 0.7229 (ptt180) REVERT: o 99 GLU cc_start: 0.8224 (tp30) cc_final: 0.7914 (tp30) REVERT: o 102 ARG cc_start: 0.8230 (ttp80) cc_final: 0.7253 (ttp-110) REVERT: o 124 GLU cc_start: 0.7332 (tp30) cc_final: 0.7122 (tp30) REVERT: o 126 GLU cc_start: 0.8672 (tm-30) cc_final: 0.8292 (tm-30) REVERT: o 203 GLU cc_start: 0.8032 (tt0) cc_final: 0.7776 (tt0) REVERT: p 79 ARG cc_start: 0.7813 (OUTLIER) cc_final: 0.7327 (ptt180) REVERT: p 124 GLU cc_start: 0.7606 (tp30) cc_final: 0.7083 (tp30) REVERT: q 264 LEU cc_start: 0.8441 (mt) cc_final: 0.7930 (mt) REVERT: r 102 ARG cc_start: 0.8122 (ttp80) cc_final: 0.7624 (ttp-170) REVERT: r 124 GLU cc_start: 0.7555 (tp30) cc_final: 0.7128 (tp30) REVERT: r 177 PHE cc_start: 0.7974 (OUTLIER) cc_final: 0.7757 (p90) REVERT: r 193 HIS cc_start: 0.8771 (OUTLIER) cc_final: 0.8274 (t-90) REVERT: r 244 MET cc_start: 0.8115 (mtm) cc_final: 0.7839 (ttp) REVERT: s 193 HIS cc_start: 0.8690 (OUTLIER) cc_final: 0.8349 (t-90) REVERT: t 79 ARG cc_start: 0.7941 (OUTLIER) cc_final: 0.7232 (ptt180) REVERT: t 99 GLU cc_start: 0.8240 (tp30) cc_final: 0.7690 (tp30) REVERT: t 102 ARG cc_start: 0.8263 (ttp80) cc_final: 0.7293 (ttp80) REVERT: t 124 GLU cc_start: 0.7333 (tp30) cc_final: 0.7114 (tp30) REVERT: t 126 GLU cc_start: 0.8671 (tm-30) cc_final: 0.8257 (tm-30) REVERT: t 203 GLU cc_start: 0.8029 (tt0) cc_final: 0.7775 (tt0) REVERT: u 79 ARG cc_start: 0.7818 (OUTLIER) cc_final: 0.7330 (ptt180) REVERT: u 124 GLU cc_start: 0.7607 (tp30) cc_final: 0.7084 (tp30) REVERT: v 264 LEU cc_start: 0.8444 (mt) cc_final: 0.7929 (mt) REVERT: w 102 ARG cc_start: 0.8121 (ttp80) cc_final: 0.7627 (ttp-170) REVERT: w 124 GLU cc_start: 0.7554 (tp30) cc_final: 0.7127 (tp30) REVERT: w 177 PHE cc_start: 0.7975 (OUTLIER) cc_final: 0.7757 (p90) REVERT: w 193 HIS cc_start: 0.8771 (OUTLIER) cc_final: 0.8274 (t-90) REVERT: w 244 MET cc_start: 0.8113 (mtm) cc_final: 0.7828 (ttp) REVERT: x 193 HIS cc_start: 0.8691 (OUTLIER) cc_final: 0.8352 (t-90) outliers start: 597 outliers final: 382 residues processed: 3145 average time/residue: 1.0202 time to fit residues: 5699.9363 Evaluate side-chains 3130 residues out of total 12900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 440 poor density : 2690 time to evaluate : 9.699 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 73 MET Chi-restraints excluded: chain A residue 76 THR Chi-restraints excluded: chain A residue 79 ARG Chi-restraints excluded: chain A residue 105 ASN Chi-restraints excluded: chain A residue 234 GLU Chi-restraints excluded: chain A residue 254 MET Chi-restraints excluded: chain A residue 264 LEU Chi-restraints excluded: chain B residue 73 MET Chi-restraints excluded: chain B residue 76 THR Chi-restraints excluded: chain B residue 79 ARG Chi-restraints excluded: chain B residue 86 ILE Chi-restraints excluded: chain B residue 105 ASN Chi-restraints excluded: chain B residue 165 VAL Chi-restraints excluded: chain B residue 229 VAL Chi-restraints excluded: chain C residue 49 THR Chi-restraints excluded: chain C residue 71 THR Chi-restraints excluded: chain C residue 73 MET Chi-restraints excluded: chain C residue 86 ILE Chi-restraints excluded: chain C residue 105 ASN Chi-restraints excluded: chain C residue 165 VAL Chi-restraints excluded: chain C residue 219 ASN Chi-restraints excluded: chain D residue 49 THR Chi-restraints excluded: chain D residue 82 LYS Chi-restraints excluded: chain D residue 95 TRP Chi-restraints excluded: chain D residue 105 ASN Chi-restraints excluded: chain D residue 165 VAL Chi-restraints excluded: chain D residue 177 PHE Chi-restraints excluded: chain D residue 193 HIS Chi-restraints excluded: chain D residue 218 SER Chi-restraints excluded: chain D residue 245 VAL Chi-restraints excluded: chain D residue 254 MET Chi-restraints excluded: chain E residue 49 THR Chi-restraints excluded: chain E residue 86 ILE Chi-restraints excluded: chain E residue 95 TRP Chi-restraints excluded: chain E residue 105 ASN Chi-restraints excluded: chain E residue 124 GLU Chi-restraints excluded: chain E residue 128 ILE Chi-restraints excluded: chain E residue 193 HIS Chi-restraints excluded: chain F residue 73 MET Chi-restraints excluded: chain F residue 76 THR Chi-restraints excluded: chain F residue 79 ARG Chi-restraints excluded: chain F residue 105 ASN Chi-restraints excluded: chain F residue 234 GLU Chi-restraints excluded: chain F residue 254 MET Chi-restraints excluded: chain F residue 264 LEU Chi-restraints excluded: chain G residue 73 MET Chi-restraints excluded: chain G residue 76 THR Chi-restraints excluded: chain G residue 79 ARG Chi-restraints excluded: chain G residue 86 ILE Chi-restraints excluded: chain G residue 105 ASN Chi-restraints excluded: chain G residue 165 VAL Chi-restraints excluded: chain G residue 229 VAL Chi-restraints excluded: chain H residue 49 THR Chi-restraints excluded: chain H residue 71 THR Chi-restraints excluded: chain H residue 73 MET Chi-restraints excluded: chain H residue 86 ILE Chi-restraints excluded: chain H residue 105 ASN Chi-restraints excluded: chain H residue 165 VAL Chi-restraints excluded: chain H residue 219 ASN Chi-restraints excluded: chain I residue 49 THR Chi-restraints excluded: chain I residue 95 TRP Chi-restraints excluded: chain I residue 105 ASN Chi-restraints excluded: chain I residue 165 VAL Chi-restraints excluded: chain I residue 177 PHE Chi-restraints excluded: chain I residue 193 HIS Chi-restraints excluded: chain I residue 218 SER Chi-restraints excluded: chain I residue 245 VAL Chi-restraints excluded: chain I residue 254 MET Chi-restraints excluded: chain J residue 49 THR Chi-restraints excluded: chain J residue 86 ILE Chi-restraints excluded: chain J residue 95 TRP Chi-restraints excluded: chain J residue 105 ASN Chi-restraints excluded: chain J residue 124 GLU Chi-restraints excluded: chain J residue 128 ILE Chi-restraints excluded: chain J residue 193 HIS Chi-restraints excluded: chain K residue 73 MET Chi-restraints excluded: chain K residue 76 THR Chi-restraints excluded: chain K residue 79 ARG Chi-restraints excluded: chain K residue 105 ASN Chi-restraints excluded: chain K residue 234 GLU Chi-restraints excluded: chain K residue 254 MET Chi-restraints excluded: chain K residue 264 LEU Chi-restraints excluded: chain L residue 73 MET Chi-restraints excluded: chain L residue 76 THR Chi-restraints excluded: chain L residue 79 ARG Chi-restraints excluded: chain L residue 86 ILE Chi-restraints excluded: chain L residue 105 ASN Chi-restraints excluded: chain L residue 165 VAL Chi-restraints excluded: chain L residue 229 VAL Chi-restraints excluded: chain M residue 49 THR Chi-restraints excluded: chain M residue 71 THR Chi-restraints excluded: chain M residue 73 MET Chi-restraints excluded: chain M residue 86 ILE Chi-restraints excluded: chain M residue 105 ASN Chi-restraints excluded: chain M residue 165 VAL Chi-restraints excluded: chain M residue 219 ASN Chi-restraints excluded: chain N residue 49 THR Chi-restraints excluded: chain N residue 82 LYS Chi-restraints excluded: chain N residue 95 TRP Chi-restraints excluded: chain N residue 105 ASN Chi-restraints excluded: chain N residue 165 VAL Chi-restraints excluded: chain N residue 177 PHE Chi-restraints excluded: chain N residue 193 HIS Chi-restraints excluded: chain N residue 218 SER Chi-restraints excluded: chain N residue 245 VAL Chi-restraints excluded: chain N residue 254 MET Chi-restraints excluded: chain O residue 49 THR Chi-restraints excluded: chain O residue 86 ILE Chi-restraints excluded: chain O residue 95 TRP Chi-restraints excluded: chain O residue 105 ASN Chi-restraints excluded: chain O residue 124 GLU Chi-restraints excluded: chain O residue 128 ILE Chi-restraints excluded: chain O residue 193 HIS Chi-restraints excluded: chain P residue 73 MET Chi-restraints excluded: chain P residue 76 THR Chi-restraints excluded: chain P residue 79 ARG Chi-restraints excluded: chain P residue 105 ASN Chi-restraints excluded: chain P residue 234 GLU Chi-restraints excluded: chain P residue 254 MET Chi-restraints excluded: chain P residue 264 LEU Chi-restraints excluded: chain Q residue 73 MET Chi-restraints excluded: chain Q residue 76 THR Chi-restraints excluded: chain Q residue 79 ARG Chi-restraints excluded: chain Q residue 86 ILE Chi-restraints excluded: chain Q residue 105 ASN Chi-restraints excluded: chain Q residue 165 VAL Chi-restraints excluded: chain Q residue 229 VAL Chi-restraints excluded: chain R residue 49 THR Chi-restraints excluded: chain R residue 71 THR Chi-restraints excluded: chain R residue 73 MET Chi-restraints excluded: chain R residue 86 ILE Chi-restraints excluded: chain R residue 105 ASN Chi-restraints excluded: chain R residue 165 VAL Chi-restraints excluded: chain R residue 219 ASN Chi-restraints excluded: chain S residue 49 THR Chi-restraints excluded: chain S residue 82 LYS Chi-restraints excluded: chain S residue 95 TRP Chi-restraints excluded: chain S residue 105 ASN Chi-restraints excluded: chain S residue 165 VAL Chi-restraints excluded: chain S residue 177 PHE Chi-restraints excluded: chain S residue 193 HIS Chi-restraints excluded: chain S residue 218 SER Chi-restraints excluded: chain S residue 245 VAL Chi-restraints excluded: chain S residue 254 MET Chi-restraints excluded: chain T residue 49 THR Chi-restraints excluded: chain T residue 86 ILE Chi-restraints excluded: chain T residue 95 TRP Chi-restraints excluded: chain T residue 105 ASN Chi-restraints excluded: chain T residue 124 GLU Chi-restraints excluded: chain T residue 128 ILE Chi-restraints excluded: chain T residue 193 HIS Chi-restraints excluded: chain U residue 73 MET Chi-restraints excluded: chain U residue 76 THR Chi-restraints excluded: chain U residue 79 ARG Chi-restraints excluded: chain U residue 105 ASN Chi-restraints excluded: chain U residue 234 GLU Chi-restraints excluded: chain U residue 254 MET Chi-restraints excluded: chain U residue 264 LEU Chi-restraints excluded: chain V residue 73 MET Chi-restraints excluded: chain V residue 76 THR Chi-restraints excluded: chain V residue 79 ARG Chi-restraints excluded: chain V residue 86 ILE Chi-restraints excluded: chain V residue 105 ASN Chi-restraints excluded: chain V residue 165 VAL Chi-restraints excluded: chain V residue 229 VAL Chi-restraints excluded: chain W residue 49 THR Chi-restraints excluded: chain W residue 71 THR Chi-restraints excluded: chain W residue 73 MET Chi-restraints excluded: chain W residue 105 ASN Chi-restraints excluded: chain W residue 165 VAL Chi-restraints excluded: chain W residue 219 ASN Chi-restraints excluded: chain X residue 49 THR Chi-restraints excluded: chain X residue 82 LYS Chi-restraints excluded: chain X residue 95 TRP Chi-restraints excluded: chain X residue 105 ASN Chi-restraints excluded: chain X residue 165 VAL Chi-restraints excluded: chain X residue 177 PHE Chi-restraints excluded: chain X residue 193 HIS Chi-restraints excluded: chain X residue 218 SER Chi-restraints excluded: chain X residue 245 VAL Chi-restraints excluded: chain X residue 254 MET Chi-restraints excluded: chain Y residue 49 THR Chi-restraints excluded: chain Y residue 86 ILE Chi-restraints excluded: chain Y residue 95 TRP Chi-restraints excluded: chain Y residue 105 ASN Chi-restraints excluded: chain Y residue 124 GLU Chi-restraints excluded: chain Y residue 128 ILE Chi-restraints excluded: chain Y residue 193 HIS Chi-restraints excluded: chain Z residue 73 MET Chi-restraints excluded: chain Z residue 76 THR Chi-restraints excluded: chain Z residue 79 ARG Chi-restraints excluded: chain Z residue 105 ASN Chi-restraints excluded: chain Z residue 234 GLU Chi-restraints excluded: chain Z residue 254 MET Chi-restraints excluded: chain Z residue 264 LEU Chi-restraints excluded: chain 0 residue 73 MET Chi-restraints excluded: chain 0 residue 76 THR Chi-restraints excluded: chain 0 residue 79 ARG Chi-restraints excluded: chain 0 residue 86 ILE Chi-restraints excluded: chain 0 residue 105 ASN Chi-restraints excluded: chain 0 residue 165 VAL Chi-restraints excluded: chain 0 residue 229 VAL Chi-restraints excluded: chain 1 residue 49 THR Chi-restraints excluded: chain 1 residue 71 THR Chi-restraints excluded: chain 1 residue 73 MET Chi-restraints excluded: chain 1 residue 105 ASN Chi-restraints excluded: chain 1 residue 165 VAL Chi-restraints excluded: chain 1 residue 219 ASN Chi-restraints excluded: chain 2 residue 49 THR Chi-restraints excluded: chain 2 residue 95 TRP Chi-restraints excluded: chain 2 residue 105 ASN Chi-restraints excluded: chain 2 residue 165 VAL Chi-restraints excluded: chain 2 residue 177 PHE Chi-restraints excluded: chain 2 residue 193 HIS Chi-restraints excluded: chain 2 residue 218 SER Chi-restraints excluded: chain 2 residue 245 VAL Chi-restraints excluded: chain 2 residue 254 MET Chi-restraints excluded: chain 3 residue 49 THR Chi-restraints excluded: chain 3 residue 86 ILE Chi-restraints excluded: chain 3 residue 95 TRP Chi-restraints excluded: chain 3 residue 105 ASN Chi-restraints excluded: chain 3 residue 124 GLU Chi-restraints excluded: chain 3 residue 128 ILE Chi-restraints excluded: chain 3 residue 193 HIS Chi-restraints excluded: chain 4 residue 73 MET Chi-restraints excluded: chain 4 residue 76 THR Chi-restraints excluded: chain 4 residue 79 ARG Chi-restraints excluded: chain 4 residue 105 ASN Chi-restraints excluded: chain 4 residue 234 GLU Chi-restraints excluded: chain 4 residue 254 MET Chi-restraints excluded: chain 4 residue 264 LEU Chi-restraints excluded: chain 5 residue 73 MET Chi-restraints excluded: chain 5 residue 76 THR Chi-restraints excluded: chain 5 residue 79 ARG Chi-restraints excluded: chain 5 residue 86 ILE Chi-restraints excluded: chain 5 residue 105 ASN Chi-restraints excluded: chain 5 residue 165 VAL Chi-restraints excluded: chain 5 residue 229 VAL Chi-restraints excluded: chain 6 residue 49 THR Chi-restraints excluded: chain 6 residue 71 THR Chi-restraints excluded: chain 6 residue 73 MET Chi-restraints excluded: chain 6 residue 105 ASN Chi-restraints excluded: chain 6 residue 165 VAL Chi-restraints excluded: chain 6 residue 219 ASN Chi-restraints excluded: chain 7 residue 49 THR Chi-restraints excluded: chain 7 residue 82 LYS Chi-restraints excluded: chain 7 residue 95 TRP Chi-restraints excluded: chain 7 residue 105 ASN Chi-restraints excluded: chain 7 residue 165 VAL Chi-restraints excluded: chain 7 residue 177 PHE Chi-restraints excluded: chain 7 residue 193 HIS Chi-restraints excluded: chain 7 residue 218 SER Chi-restraints excluded: chain 7 residue 245 VAL Chi-restraints excluded: chain 7 residue 254 MET Chi-restraints excluded: chain 8 residue 49 THR Chi-restraints excluded: chain 8 residue 86 ILE Chi-restraints excluded: chain 8 residue 95 TRP Chi-restraints excluded: chain 8 residue 105 ASN Chi-restraints excluded: chain 8 residue 124 GLU Chi-restraints excluded: chain 8 residue 128 ILE Chi-restraints excluded: chain 9 residue 73 MET Chi-restraints excluded: chain 9 residue 76 THR Chi-restraints excluded: chain 9 residue 79 ARG Chi-restraints excluded: chain 9 residue 105 ASN Chi-restraints excluded: chain 9 residue 234 GLU Chi-restraints excluded: chain 9 residue 254 MET Chi-restraints excluded: chain 9 residue 264 LEU Chi-restraints excluded: chain a residue 73 MET Chi-restraints excluded: chain a residue 76 THR Chi-restraints excluded: chain a residue 79 ARG Chi-restraints excluded: chain a residue 86 ILE Chi-restraints excluded: chain a residue 105 ASN Chi-restraints excluded: chain a residue 165 VAL Chi-restraints excluded: chain a residue 229 VAL Chi-restraints excluded: chain b residue 49 THR Chi-restraints excluded: chain b residue 71 THR Chi-restraints excluded: chain b residue 73 MET Chi-restraints excluded: chain b residue 105 ASN Chi-restraints excluded: chain b residue 165 VAL Chi-restraints excluded: chain b residue 219 ASN Chi-restraints excluded: chain c residue 49 THR Chi-restraints excluded: chain c residue 95 TRP Chi-restraints excluded: chain c residue 105 ASN Chi-restraints excluded: chain c residue 165 VAL Chi-restraints excluded: chain c residue 177 PHE Chi-restraints excluded: chain c residue 193 HIS Chi-restraints excluded: chain c residue 218 SER Chi-restraints excluded: chain c residue 245 VAL Chi-restraints excluded: chain c residue 254 MET Chi-restraints excluded: chain d residue 49 THR Chi-restraints excluded: chain d residue 86 ILE Chi-restraints excluded: chain d residue 95 TRP Chi-restraints excluded: chain d residue 105 ASN Chi-restraints excluded: chain d residue 124 GLU Chi-restraints excluded: chain d residue 128 ILE Chi-restraints excluded: chain e residue 73 MET Chi-restraints excluded: chain e residue 76 THR Chi-restraints excluded: chain e residue 79 ARG Chi-restraints excluded: chain e residue 105 ASN Chi-restraints excluded: chain e residue 234 GLU Chi-restraints excluded: chain e residue 254 MET Chi-restraints excluded: chain e residue 264 LEU Chi-restraints excluded: chain f residue 73 MET Chi-restraints excluded: chain f residue 76 THR Chi-restraints excluded: chain f residue 79 ARG Chi-restraints excluded: chain f residue 86 ILE Chi-restraints excluded: chain f residue 105 ASN Chi-restraints excluded: chain f residue 165 VAL Chi-restraints excluded: chain f residue 229 VAL Chi-restraints excluded: chain g residue 49 THR Chi-restraints excluded: chain g residue 71 THR Chi-restraints excluded: chain g residue 73 MET Chi-restraints excluded: chain g residue 105 ASN Chi-restraints excluded: chain g residue 165 VAL Chi-restraints excluded: chain g residue 219 ASN Chi-restraints excluded: chain h residue 49 THR Chi-restraints excluded: chain h residue 95 TRP Chi-restraints excluded: chain h residue 105 ASN Chi-restraints excluded: chain h residue 165 VAL Chi-restraints excluded: chain h residue 177 PHE Chi-restraints excluded: chain h residue 193 HIS Chi-restraints excluded: chain h residue 218 SER Chi-restraints excluded: chain h residue 245 VAL Chi-restraints excluded: chain h residue 254 MET Chi-restraints excluded: chain i residue 49 THR Chi-restraints excluded: chain i residue 86 ILE Chi-restraints excluded: chain i residue 95 TRP Chi-restraints excluded: chain i residue 105 ASN Chi-restraints excluded: chain i residue 124 GLU Chi-restraints excluded: chain i residue 128 ILE Chi-restraints excluded: chain i residue 193 HIS Chi-restraints excluded: chain j residue 73 MET Chi-restraints excluded: chain j residue 76 THR Chi-restraints excluded: chain j residue 79 ARG Chi-restraints excluded: chain j residue 105 ASN Chi-restraints excluded: chain j residue 234 GLU Chi-restraints excluded: chain j residue 254 MET Chi-restraints excluded: chain j residue 264 LEU Chi-restraints excluded: chain k residue 73 MET Chi-restraints excluded: chain k residue 76 THR Chi-restraints excluded: chain k residue 79 ARG Chi-restraints excluded: chain k residue 86 ILE Chi-restraints excluded: chain k residue 105 ASN Chi-restraints excluded: chain k residue 165 VAL Chi-restraints excluded: chain k residue 229 VAL Chi-restraints excluded: chain l residue 49 THR Chi-restraints excluded: chain l residue 71 THR Chi-restraints excluded: chain l residue 73 MET Chi-restraints excluded: chain l residue 105 ASN Chi-restraints excluded: chain l residue 165 VAL Chi-restraints excluded: chain l residue 219 ASN Chi-restraints excluded: chain m residue 49 THR Chi-restraints excluded: chain m residue 95 TRP Chi-restraints excluded: chain m residue 105 ASN Chi-restraints excluded: chain m residue 165 VAL Chi-restraints excluded: chain m residue 177 PHE Chi-restraints excluded: chain m residue 193 HIS Chi-restraints excluded: chain m residue 218 SER Chi-restraints excluded: chain m residue 245 VAL Chi-restraints excluded: chain m residue 254 MET Chi-restraints excluded: chain n residue 49 THR Chi-restraints excluded: chain n residue 86 ILE Chi-restraints excluded: chain n residue 95 TRP Chi-restraints excluded: chain n residue 105 ASN Chi-restraints excluded: chain n residue 124 GLU Chi-restraints excluded: chain n residue 128 ILE Chi-restraints excluded: chain n residue 193 HIS Chi-restraints excluded: chain o residue 73 MET Chi-restraints excluded: chain o residue 76 THR Chi-restraints excluded: chain o residue 79 ARG Chi-restraints excluded: chain o residue 105 ASN Chi-restraints excluded: chain o residue 234 GLU Chi-restraints excluded: chain o residue 254 MET Chi-restraints excluded: chain o residue 264 LEU Chi-restraints excluded: chain p residue 73 MET Chi-restraints excluded: chain p residue 76 THR Chi-restraints excluded: chain p residue 79 ARG Chi-restraints excluded: chain p residue 86 ILE Chi-restraints excluded: chain p residue 105 ASN Chi-restraints excluded: chain p residue 165 VAL Chi-restraints excluded: chain p residue 229 VAL Chi-restraints excluded: chain q residue 49 THR Chi-restraints excluded: chain q residue 71 THR Chi-restraints excluded: chain q residue 73 MET Chi-restraints excluded: chain q residue 105 ASN Chi-restraints excluded: chain q residue 165 VAL Chi-restraints excluded: chain q residue 219 ASN Chi-restraints excluded: chain r residue 49 THR Chi-restraints excluded: chain r residue 95 TRP Chi-restraints excluded: chain r residue 105 ASN Chi-restraints excluded: chain r residue 165 VAL Chi-restraints excluded: chain r residue 177 PHE Chi-restraints excluded: chain r residue 193 HIS Chi-restraints excluded: chain r residue 218 SER Chi-restraints excluded: chain r residue 245 VAL Chi-restraints excluded: chain r residue 254 MET Chi-restraints excluded: chain s residue 49 THR Chi-restraints excluded: chain s residue 86 ILE Chi-restraints excluded: chain s residue 95 TRP Chi-restraints excluded: chain s residue 105 ASN Chi-restraints excluded: chain s residue 124 GLU Chi-restraints excluded: chain s residue 128 ILE Chi-restraints excluded: chain s residue 193 HIS Chi-restraints excluded: chain t residue 73 MET Chi-restraints excluded: chain t residue 76 THR Chi-restraints excluded: chain t residue 79 ARG Chi-restraints excluded: chain t residue 105 ASN Chi-restraints excluded: chain t residue 234 GLU Chi-restraints excluded: chain t residue 254 MET Chi-restraints excluded: chain t residue 264 LEU Chi-restraints excluded: chain u residue 73 MET Chi-restraints excluded: chain u residue 76 THR Chi-restraints excluded: chain u residue 79 ARG Chi-restraints excluded: chain u residue 86 ILE Chi-restraints excluded: chain u residue 105 ASN Chi-restraints excluded: chain u residue 165 VAL Chi-restraints excluded: chain u residue 229 VAL Chi-restraints excluded: chain v residue 49 THR Chi-restraints excluded: chain v residue 71 THR Chi-restraints excluded: chain v residue 73 MET Chi-restraints excluded: chain v residue 105 ASN Chi-restraints excluded: chain v residue 165 VAL Chi-restraints excluded: chain v residue 219 ASN Chi-restraints excluded: chain w residue 49 THR Chi-restraints excluded: chain w residue 82 LYS Chi-restraints excluded: chain w residue 95 TRP Chi-restraints excluded: chain w residue 105 ASN Chi-restraints excluded: chain w residue 165 VAL Chi-restraints excluded: chain w residue 177 PHE Chi-restraints excluded: chain w residue 193 HIS Chi-restraints excluded: chain w residue 218 SER Chi-restraints excluded: chain w residue 245 VAL Chi-restraints excluded: chain w residue 254 MET Chi-restraints excluded: chain x residue 49 THR Chi-restraints excluded: chain x residue 86 ILE Chi-restraints excluded: chain x residue 95 TRP Chi-restraints excluded: chain x residue 105 ASN Chi-restraints excluded: chain x residue 124 GLU Chi-restraints excluded: chain x residue 128 ILE Chi-restraints excluded: chain x residue 193 HIS Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1255 optimal weight: 10.0000 chunk 855 optimal weight: 10.0000 chunk 21 optimal weight: 0.5980 chunk 1122 optimal weight: 6.9990 chunk 622 optimal weight: 2.9990 chunk 1286 optimal weight: 9.9990 chunk 1042 optimal weight: 5.9990 chunk 1 optimal weight: 6.9990 chunk 769 optimal weight: 9.9990 chunk 1353 optimal weight: 6.9990 chunk 380 optimal weight: 30.0000 overall best weight: 4.7188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 105 ASN ** B 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 105 ASN D 270 HIS ** E 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 105 ASN ** F 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 105 ASN ** G 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 105 ASN ** H 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 105 ASN I 270 HIS J 105 ASN ** J 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 105 ASN ** K 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 105 ASN ** L 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 105 ASN ** M 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 105 ASN N 270 HIS O 105 ASN ** O 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 105 ASN ** Q 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 105 ASN ** R 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 105 ASN S 270 HIS ** T 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 105 ASN ** U 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 105 ASN ** V 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 105 ASN ** W 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 270 HIS Y 105 ASN ** Y 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 105 ASN ** Z 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0 105 ASN ** 0 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1 105 ASN ** 1 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 2 105 ASN 2 270 HIS 3 105 ASN ** 3 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4 105 ASN ** 4 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5 105 ASN ** 5 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 6 105 ASN ** 6 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 7 105 ASN 7 270 HIS ** 8 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 105 ASN ** a 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 105 ASN ** b 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 105 ASN c 270 HIS ** d 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 105 ASN ** e 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 105 ASN ** f 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 105 ASN ** g 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 105 ASN h 270 HIS i 105 ASN ** i 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 105 ASN ** k 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 105 ASN ** l 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 105 ASN m 270 HIS n 105 ASN ** n 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 105 ASN ** o 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p 105 ASN ** p 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 105 ASN ** q 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 105 ASN r 270 HIS s 105 ASN ** s 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 105 ASN ** u 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 105 ASN ** v 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** w 105 ASN w 270 HIS ** x 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 60 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8210 moved from start: 0.2014 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.046 124920 Z= 0.287 Angle : 0.629 6.293 169560 Z= 0.334 Chirality : 0.042 0.134 19080 Planarity : 0.004 0.044 22140 Dihedral : 5.390 29.977 17580 Min Nonbonded Distance : 2.252 Molprobity Statistics. All-atom Clashscore : 10.97 Ramachandran Plot: Outliers : 0.00 % Allowed : 13.42 % Favored : 86.58 % Rotamer: Outliers : 4.87 % Allowed : 17.81 % Favored : 77.32 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.55 (0.07), residues: 15660 helix: 1.94 (0.07), residues: 4980 sheet: -2.14 (0.08), residues: 3540 loop : -2.69 (0.07), residues: 7140 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP J 95 HIS 0.003 0.001 HIS 7 193 PHE 0.014 0.002 PHE U 91 TYR 0.016 0.002 TYR n 52 ARG 0.003 0.000 ARG D 28 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31320 Ramachandran restraints generated. 15660 Oldfield, 0 Emsley, 15660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31320 Ramachandran restraints generated. 15660 Oldfield, 0 Emsley, 15660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3338 residues out of total 12900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 608 poor density : 2730 time to evaluate : 10.196 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 99 GLU cc_start: 0.8203 (tp30) cc_final: 0.7928 (tp30) REVERT: A 102 ARG cc_start: 0.8254 (ttp80) cc_final: 0.7360 (ttp-110) REVERT: A 124 GLU cc_start: 0.7408 (tp30) cc_final: 0.7118 (tp30) REVERT: A 203 GLU cc_start: 0.8047 (tt0) cc_final: 0.7727 (tt0) REVERT: B 40 TYR cc_start: 0.8652 (t80) cc_final: 0.8228 (t80) REVERT: B 79 ARG cc_start: 0.7812 (OUTLIER) cc_final: 0.7303 (ptt180) REVERT: B 124 GLU cc_start: 0.7644 (tp30) cc_final: 0.7141 (tp30) REVERT: D 52 TYR cc_start: 0.8383 (t80) cc_final: 0.8125 (t80) REVERT: D 79 ARG cc_start: 0.7926 (OUTLIER) cc_final: 0.7532 (ptm160) REVERT: D 102 ARG cc_start: 0.8073 (ttp80) cc_final: 0.7594 (ttp-170) REVERT: D 124 GLU cc_start: 0.7664 (tp30) cc_final: 0.7248 (tp30) REVERT: D 177 PHE cc_start: 0.7930 (OUTLIER) cc_final: 0.7643 (p90) REVERT: D 244 MET cc_start: 0.8259 (ttm) cc_final: 0.8043 (ttp) REVERT: F 124 GLU cc_start: 0.7404 (tp30) cc_final: 0.7116 (tp30) REVERT: F 203 GLU cc_start: 0.8051 (tt0) cc_final: 0.7732 (tt0) REVERT: G 40 TYR cc_start: 0.8651 (t80) cc_final: 0.8229 (t80) REVERT: G 79 ARG cc_start: 0.7814 (OUTLIER) cc_final: 0.7303 (ptt180) REVERT: G 124 GLU cc_start: 0.7644 (tp30) cc_final: 0.7138 (tp30) REVERT: I 52 TYR cc_start: 0.8385 (t80) cc_final: 0.8126 (t80) REVERT: I 79 ARG cc_start: 0.7950 (OUTLIER) cc_final: 0.7528 (ptm160) REVERT: I 102 ARG cc_start: 0.8069 (ttp80) cc_final: 0.7591 (ttp-170) REVERT: I 124 GLU cc_start: 0.7664 (tp30) cc_final: 0.7246 (tp30) REVERT: I 177 PHE cc_start: 0.7931 (OUTLIER) cc_final: 0.7645 (p90) REVERT: I 244 MET cc_start: 0.8264 (ttm) cc_final: 0.8033 (ttp) REVERT: K 124 GLU cc_start: 0.7401 (tp30) cc_final: 0.7116 (tp30) REVERT: K 203 GLU cc_start: 0.8048 (tt0) cc_final: 0.7729 (tt0) REVERT: L 40 TYR cc_start: 0.8651 (t80) cc_final: 0.8228 (t80) REVERT: L 79 ARG cc_start: 0.7808 (OUTLIER) cc_final: 0.7302 (ptt180) REVERT: L 124 GLU cc_start: 0.7647 (tp30) cc_final: 0.7140 (tp30) REVERT: N 52 TYR cc_start: 0.8383 (t80) cc_final: 0.8124 (t80) REVERT: N 79 ARG cc_start: 0.7951 (OUTLIER) cc_final: 0.7528 (ptm160) REVERT: N 102 ARG cc_start: 0.8075 (ttp80) cc_final: 0.7592 (ttp-170) REVERT: N 124 GLU cc_start: 0.7664 (tp30) cc_final: 0.7244 (tp30) REVERT: N 177 PHE cc_start: 0.7930 (OUTLIER) cc_final: 0.7645 (p90) REVERT: N 244 MET cc_start: 0.8255 (ttm) cc_final: 0.8037 (ttp) REVERT: P 99 GLU cc_start: 0.8206 (tp30) cc_final: 0.7929 (tp30) REVERT: P 102 ARG cc_start: 0.8253 (ttp80) cc_final: 0.7356 (ttp-110) REVERT: P 124 GLU cc_start: 0.7402 (tp30) cc_final: 0.7118 (tp30) REVERT: P 203 GLU cc_start: 0.8050 (tt0) cc_final: 0.7733 (tt0) REVERT: Q 40 TYR cc_start: 0.8651 (t80) cc_final: 0.8230 (t80) REVERT: Q 79 ARG cc_start: 0.7816 (OUTLIER) cc_final: 0.7306 (ptt180) REVERT: Q 124 GLU cc_start: 0.7645 (tp30) cc_final: 0.7140 (tp30) REVERT: S 52 TYR cc_start: 0.8384 (t80) cc_final: 0.8125 (t80) REVERT: S 79 ARG cc_start: 0.7930 (OUTLIER) cc_final: 0.7525 (ptm160) REVERT: S 102 ARG cc_start: 0.8078 (ttp80) cc_final: 0.7596 (ttp-170) REVERT: S 124 GLU cc_start: 0.7665 (tp30) cc_final: 0.7247 (tp30) REVERT: S 177 PHE cc_start: 0.7933 (OUTLIER) cc_final: 0.7644 (p90) REVERT: S 244 MET cc_start: 0.8264 (ttm) cc_final: 0.8037 (ttp) REVERT: U 124 GLU cc_start: 0.7403 (tp30) cc_final: 0.7119 (tp30) REVERT: U 203 GLU cc_start: 0.8050 (tt0) cc_final: 0.7733 (tt0) REVERT: V 40 TYR cc_start: 0.8651 (t80) cc_final: 0.8229 (t80) REVERT: V 79 ARG cc_start: 0.7816 (OUTLIER) cc_final: 0.7306 (ptt180) REVERT: V 124 GLU cc_start: 0.7645 (tp30) cc_final: 0.7140 (tp30) REVERT: X 52 TYR cc_start: 0.8385 (t80) cc_final: 0.8124 (t80) REVERT: X 79 ARG cc_start: 0.7954 (OUTLIER) cc_final: 0.7531 (ptm160) REVERT: X 102 ARG cc_start: 0.8166 (ttp80) cc_final: 0.7665 (ttp-170) REVERT: X 124 GLU cc_start: 0.7664 (tp30) cc_final: 0.7247 (tp30) REVERT: X 177 PHE cc_start: 0.7933 (OUTLIER) cc_final: 0.7645 (p90) REVERT: X 244 MET cc_start: 0.8263 (ttm) cc_final: 0.8036 (ttp) REVERT: Z 124 GLU cc_start: 0.7402 (tp30) cc_final: 0.7116 (tp30) REVERT: Z 203 GLU cc_start: 0.8048 (tt0) cc_final: 0.7729 (tt0) REVERT: 0 40 TYR cc_start: 0.8651 (t80) cc_final: 0.8228 (t80) REVERT: 0 79 ARG cc_start: 0.7832 (OUTLIER) cc_final: 0.7334 (ptt180) REVERT: 0 124 GLU cc_start: 0.7646 (tp30) cc_final: 0.7140 (tp30) REVERT: 2 52 TYR cc_start: 0.8383 (t80) cc_final: 0.8123 (t80) REVERT: 2 79 ARG cc_start: 0.7951 (OUTLIER) cc_final: 0.7528 (ptm160) REVERT: 2 102 ARG cc_start: 0.8074 (ttp80) cc_final: 0.7592 (ttp-170) REVERT: 2 124 GLU cc_start: 0.7663 (tp30) cc_final: 0.7244 (tp30) REVERT: 2 177 PHE cc_start: 0.7930 (OUTLIER) cc_final: 0.7644 (p90) REVERT: 2 244 MET cc_start: 0.8255 (ttm) cc_final: 0.8037 (ttp) REVERT: 3 144 ASN cc_start: 0.8886 (m110) cc_final: 0.8676 (m-40) REVERT: 4 124 GLU cc_start: 0.7404 (tp30) cc_final: 0.7116 (tp30) REVERT: 4 203 GLU cc_start: 0.8051 (tt0) cc_final: 0.7732 (tt0) REVERT: 5 40 TYR cc_start: 0.8650 (t80) cc_final: 0.8229 (t80) REVERT: 5 79 ARG cc_start: 0.7838 (OUTLIER) cc_final: 0.7335 (ptt180) REVERT: 5 124 GLU cc_start: 0.7644 (tp30) cc_final: 0.7138 (tp30) REVERT: 7 52 TYR cc_start: 0.8383 (t80) cc_final: 0.8127 (t80) REVERT: 7 79 ARG cc_start: 0.7926 (OUTLIER) cc_final: 0.7523 (ptm160) REVERT: 7 102 ARG cc_start: 0.8069 (ttp80) cc_final: 0.7591 (ttp-170) REVERT: 7 124 GLU cc_start: 0.7664 (tp30) cc_final: 0.7247 (tp30) REVERT: 7 177 PHE cc_start: 0.7931 (OUTLIER) cc_final: 0.7645 (p90) REVERT: 7 244 MET cc_start: 0.8265 (ttm) cc_final: 0.8035 (ttp) REVERT: 9 99 GLU cc_start: 0.8204 (tp30) cc_final: 0.7928 (tp30) REVERT: 9 102 ARG cc_start: 0.8253 (ttp80) cc_final: 0.7359 (ttp-110) REVERT: 9 124 GLU cc_start: 0.7408 (tp30) cc_final: 0.7118 (tp30) REVERT: 9 203 GLU cc_start: 0.8047 (tt0) cc_final: 0.7727 (tt0) REVERT: a 40 TYR cc_start: 0.8653 (t80) cc_final: 0.8228 (t80) REVERT: a 79 ARG cc_start: 0.7810 (OUTLIER) cc_final: 0.7302 (ptt180) REVERT: a 124 GLU cc_start: 0.7646 (tp30) cc_final: 0.7142 (tp30) REVERT: c 52 TYR cc_start: 0.8383 (t80) cc_final: 0.8124 (t80) REVERT: c 79 ARG cc_start: 0.7926 (OUTLIER) cc_final: 0.7526 (ptm160) REVERT: c 102 ARG cc_start: 0.8073 (ttp80) cc_final: 0.7595 (ttp-170) REVERT: c 124 GLU cc_start: 0.7664 (tp30) cc_final: 0.7248 (tp30) REVERT: c 177 PHE cc_start: 0.7931 (OUTLIER) cc_final: 0.7643 (p90) REVERT: c 244 MET cc_start: 0.8259 (ttm) cc_final: 0.8041 (ttp) REVERT: d 144 ASN cc_start: 0.8883 (m110) cc_final: 0.8675 (m-40) REVERT: e 124 GLU cc_start: 0.7402 (tp30) cc_final: 0.7116 (tp30) REVERT: e 203 GLU cc_start: 0.8048 (tt0) cc_final: 0.7730 (tt0) REVERT: f 40 TYR cc_start: 0.8652 (t80) cc_final: 0.8228 (t80) REVERT: f 79 ARG cc_start: 0.7807 (OUTLIER) cc_final: 0.7336 (ptt180) REVERT: f 124 GLU cc_start: 0.7646 (tp30) cc_final: 0.7140 (tp30) REVERT: h 52 TYR cc_start: 0.8383 (t80) cc_final: 0.8124 (t80) REVERT: h 79 ARG cc_start: 0.7951 (OUTLIER) cc_final: 0.7528 (ptm160) REVERT: h 102 ARG cc_start: 0.8074 (ttp80) cc_final: 0.7591 (ttp-170) REVERT: h 124 GLU cc_start: 0.7664 (tp30) cc_final: 0.7244 (tp30) REVERT: h 177 PHE cc_start: 0.7930 (OUTLIER) cc_final: 0.7644 (p90) REVERT: h 244 MET cc_start: 0.8255 (ttm) cc_final: 0.8037 (ttp) REVERT: i 144 ASN cc_start: 0.8886 (m110) cc_final: 0.8676 (m-40) REVERT: j 99 GLU cc_start: 0.8206 (tp30) cc_final: 0.7930 (tp30) REVERT: j 102 ARG cc_start: 0.8253 (ttp80) cc_final: 0.7356 (ttp-110) REVERT: j 124 GLU cc_start: 0.7403 (tp30) cc_final: 0.7119 (tp30) REVERT: j 203 GLU cc_start: 0.8049 (tt0) cc_final: 0.7733 (tt0) REVERT: k 40 TYR cc_start: 0.8651 (t80) cc_final: 0.8230 (t80) REVERT: k 79 ARG cc_start: 0.7840 (OUTLIER) cc_final: 0.7337 (ptt180) REVERT: k 124 GLU cc_start: 0.7644 (tp30) cc_final: 0.7139 (tp30) REVERT: m 52 TYR cc_start: 0.8385 (t80) cc_final: 0.8124 (t80) REVERT: m 79 ARG cc_start: 0.7954 (OUTLIER) cc_final: 0.7530 (ptm160) REVERT: m 102 ARG cc_start: 0.8078 (ttp80) cc_final: 0.7597 (ttp-170) REVERT: m 124 GLU cc_start: 0.7665 (tp30) cc_final: 0.7247 (tp30) REVERT: m 177 PHE cc_start: 0.7933 (OUTLIER) cc_final: 0.7644 (p90) REVERT: m 244 MET cc_start: 0.8264 (ttm) cc_final: 0.8037 (ttp) REVERT: o 124 GLU cc_start: 0.7408 (tp30) cc_final: 0.7118 (tp30) REVERT: o 203 GLU cc_start: 0.8046 (tt0) cc_final: 0.7727 (tt0) REVERT: p 40 TYR cc_start: 0.8653 (t80) cc_final: 0.8228 (t80) REVERT: p 79 ARG cc_start: 0.7835 (OUTLIER) cc_final: 0.7332 (ptt180) REVERT: p 124 GLU cc_start: 0.7646 (tp30) cc_final: 0.7143 (tp30) REVERT: r 52 TYR cc_start: 0.8383 (t80) cc_final: 0.8122 (t80) REVERT: r 79 ARG cc_start: 0.7950 (OUTLIER) cc_final: 0.7531 (ptm160) REVERT: r 102 ARG cc_start: 0.8073 (ttp80) cc_final: 0.7594 (ttp-170) REVERT: r 124 GLU cc_start: 0.7663 (tp30) cc_final: 0.7247 (tp30) REVERT: r 177 PHE cc_start: 0.7931 (OUTLIER) cc_final: 0.7644 (p90) REVERT: r 244 MET cc_start: 0.8259 (ttm) cc_final: 0.8040 (ttp) REVERT: s 144 ASN cc_start: 0.8885 (m110) cc_final: 0.8676 (m-40) REVERT: t 99 GLU cc_start: 0.8208 (tp30) cc_final: 0.7932 (tp30) REVERT: t 102 ARG cc_start: 0.8253 (ttp80) cc_final: 0.7357 (ttp-110) REVERT: t 124 GLU cc_start: 0.7404 (tp30) cc_final: 0.7116 (tp30) REVERT: t 203 GLU cc_start: 0.8051 (tt0) cc_final: 0.7732 (tt0) REVERT: u 40 TYR cc_start: 0.8651 (t80) cc_final: 0.8229 (t80) REVERT: u 79 ARG cc_start: 0.7809 (OUTLIER) cc_final: 0.7335 (ptt180) REVERT: u 124 GLU cc_start: 0.7643 (tp30) cc_final: 0.7138 (tp30) REVERT: w 52 TYR cc_start: 0.8383 (t80) cc_final: 0.8127 (t80) REVERT: w 79 ARG cc_start: 0.7925 (OUTLIER) cc_final: 0.7523 (ptm160) REVERT: w 102 ARG cc_start: 0.8069 (ttp80) cc_final: 0.7591 (ttp-170) REVERT: w 124 GLU cc_start: 0.7665 (tp30) cc_final: 0.7247 (tp30) REVERT: w 177 PHE cc_start: 0.7931 (OUTLIER) cc_final: 0.7644 (p90) REVERT: w 244 MET cc_start: 0.8264 (ttm) cc_final: 0.8034 (ttp) outliers start: 608 outliers final: 488 residues processed: 3074 average time/residue: 0.9485 time to fit residues: 5123.3440 Evaluate side-chains 3161 residues out of total 12900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 524 poor density : 2637 time to evaluate : 9.702 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 73 MET Chi-restraints excluded: chain A residue 76 THR Chi-restraints excluded: chain A residue 79 ARG Chi-restraints excluded: chain A residue 86 ILE Chi-restraints excluded: chain A residue 105 ASN Chi-restraints excluded: chain A residue 234 GLU Chi-restraints excluded: chain A residue 254 MET Chi-restraints excluded: chain A residue 264 LEU Chi-restraints excluded: chain B residue 47 VAL Chi-restraints excluded: chain B residue 73 MET Chi-restraints excluded: chain B residue 76 THR Chi-restraints excluded: chain B residue 79 ARG Chi-restraints excluded: chain B residue 86 ILE Chi-restraints excluded: chain B residue 95 TRP Chi-restraints excluded: chain B residue 105 ASN Chi-restraints excluded: chain B residue 165 VAL Chi-restraints excluded: chain B residue 229 VAL Chi-restraints excluded: chain C residue 49 THR Chi-restraints excluded: chain C residue 71 THR Chi-restraints excluded: chain C residue 73 MET Chi-restraints excluded: chain C residue 86 ILE Chi-restraints excluded: chain C residue 105 ASN Chi-restraints excluded: chain C residue 165 VAL Chi-restraints excluded: chain C residue 193 HIS Chi-restraints excluded: chain C residue 219 ASN Chi-restraints excluded: chain D residue 49 THR Chi-restraints excluded: chain D residue 79 ARG Chi-restraints excluded: chain D residue 95 TRP Chi-restraints excluded: chain D residue 105 ASN Chi-restraints excluded: chain D residue 165 VAL Chi-restraints excluded: chain D residue 177 PHE Chi-restraints excluded: chain D residue 191 GLN Chi-restraints excluded: chain D residue 218 SER Chi-restraints excluded: chain D residue 219 ASN Chi-restraints excluded: chain D residue 245 VAL Chi-restraints excluded: chain D residue 254 MET Chi-restraints excluded: chain E residue 4 LEU Chi-restraints excluded: chain E residue 24 ILE Chi-restraints excluded: chain E residue 49 THR Chi-restraints excluded: chain E residue 86 ILE Chi-restraints excluded: chain E residue 95 TRP Chi-restraints excluded: chain E residue 105 ASN Chi-restraints excluded: chain E residue 128 ILE Chi-restraints excluded: chain E residue 219 ASN Chi-restraints excluded: chain F residue 73 MET Chi-restraints excluded: chain F residue 76 THR Chi-restraints excluded: chain F residue 79 ARG Chi-restraints excluded: chain F residue 86 ILE Chi-restraints excluded: chain F residue 105 ASN Chi-restraints excluded: chain F residue 234 GLU Chi-restraints excluded: chain F residue 254 MET Chi-restraints excluded: chain F residue 264 LEU Chi-restraints excluded: chain G residue 73 MET Chi-restraints excluded: chain G residue 76 THR Chi-restraints excluded: chain G residue 79 ARG Chi-restraints excluded: chain G residue 86 ILE Chi-restraints excluded: chain G residue 95 TRP Chi-restraints excluded: chain G residue 105 ASN Chi-restraints excluded: chain G residue 165 VAL Chi-restraints excluded: chain G residue 229 VAL Chi-restraints excluded: chain H residue 49 THR Chi-restraints excluded: chain H residue 71 THR Chi-restraints excluded: chain H residue 73 MET Chi-restraints excluded: chain H residue 86 ILE Chi-restraints excluded: chain H residue 105 ASN Chi-restraints excluded: chain H residue 165 VAL Chi-restraints excluded: chain H residue 193 HIS Chi-restraints excluded: chain H residue 219 ASN Chi-restraints excluded: chain I residue 49 THR Chi-restraints excluded: chain I residue 79 ARG Chi-restraints excluded: chain I residue 82 LYS Chi-restraints excluded: chain I residue 95 TRP Chi-restraints excluded: chain I residue 105 ASN Chi-restraints excluded: chain I residue 165 VAL Chi-restraints excluded: chain I residue 177 PHE Chi-restraints excluded: chain I residue 191 GLN Chi-restraints excluded: chain I residue 218 SER Chi-restraints excluded: chain I residue 219 ASN Chi-restraints excluded: chain I residue 245 VAL Chi-restraints excluded: chain I residue 254 MET Chi-restraints excluded: chain J residue 4 LEU Chi-restraints excluded: chain J residue 24 ILE Chi-restraints excluded: chain J residue 49 THR Chi-restraints excluded: chain J residue 86 ILE Chi-restraints excluded: chain J residue 95 TRP Chi-restraints excluded: chain J residue 105 ASN Chi-restraints excluded: chain J residue 128 ILE Chi-restraints excluded: chain J residue 219 ASN Chi-restraints excluded: chain K residue 73 MET Chi-restraints excluded: chain K residue 76 THR Chi-restraints excluded: chain K residue 79 ARG Chi-restraints excluded: chain K residue 86 ILE Chi-restraints excluded: chain K residue 105 ASN Chi-restraints excluded: chain K residue 234 GLU Chi-restraints excluded: chain K residue 254 MET Chi-restraints excluded: chain K residue 264 LEU Chi-restraints excluded: chain L residue 73 MET Chi-restraints excluded: chain L residue 76 THR Chi-restraints excluded: chain L residue 79 ARG Chi-restraints excluded: chain L residue 86 ILE Chi-restraints excluded: chain L residue 95 TRP Chi-restraints excluded: chain L residue 105 ASN Chi-restraints excluded: chain L residue 165 VAL Chi-restraints excluded: chain L residue 229 VAL Chi-restraints excluded: chain M residue 49 THR Chi-restraints excluded: chain M residue 71 THR Chi-restraints excluded: chain M residue 73 MET Chi-restraints excluded: chain M residue 86 ILE Chi-restraints excluded: chain M residue 105 ASN Chi-restraints excluded: chain M residue 165 VAL Chi-restraints excluded: chain M residue 193 HIS Chi-restraints excluded: chain M residue 219 ASN Chi-restraints excluded: chain N residue 49 THR Chi-restraints excluded: chain N residue 79 ARG Chi-restraints excluded: chain N residue 95 TRP Chi-restraints excluded: chain N residue 105 ASN Chi-restraints excluded: chain N residue 165 VAL Chi-restraints excluded: chain N residue 177 PHE Chi-restraints excluded: chain N residue 191 GLN Chi-restraints excluded: chain N residue 218 SER Chi-restraints excluded: chain N residue 219 ASN Chi-restraints excluded: chain N residue 245 VAL Chi-restraints excluded: chain N residue 254 MET Chi-restraints excluded: chain O residue 4 LEU Chi-restraints excluded: chain O residue 24 ILE Chi-restraints excluded: chain O residue 49 THR Chi-restraints excluded: chain O residue 86 ILE Chi-restraints excluded: chain O residue 95 TRP Chi-restraints excluded: chain O residue 105 ASN Chi-restraints excluded: chain O residue 128 ILE Chi-restraints excluded: chain O residue 219 ASN Chi-restraints excluded: chain P residue 73 MET Chi-restraints excluded: chain P residue 76 THR Chi-restraints excluded: chain P residue 79 ARG Chi-restraints excluded: chain P residue 86 ILE Chi-restraints excluded: chain P residue 105 ASN Chi-restraints excluded: chain P residue 234 GLU Chi-restraints excluded: chain P residue 254 MET Chi-restraints excluded: chain P residue 264 LEU Chi-restraints excluded: chain Q residue 73 MET Chi-restraints excluded: chain Q residue 76 THR Chi-restraints excluded: chain Q residue 79 ARG Chi-restraints excluded: chain Q residue 86 ILE Chi-restraints excluded: chain Q residue 95 TRP Chi-restraints excluded: chain Q residue 105 ASN Chi-restraints excluded: chain Q residue 165 VAL Chi-restraints excluded: chain Q residue 229 VAL Chi-restraints excluded: chain R residue 49 THR Chi-restraints excluded: chain R residue 71 THR Chi-restraints excluded: chain R residue 73 MET Chi-restraints excluded: chain R residue 86 ILE Chi-restraints excluded: chain R residue 105 ASN Chi-restraints excluded: chain R residue 165 VAL Chi-restraints excluded: chain R residue 193 HIS Chi-restraints excluded: chain R residue 219 ASN Chi-restraints excluded: chain S residue 49 THR Chi-restraints excluded: chain S residue 79 ARG Chi-restraints excluded: chain S residue 82 LYS Chi-restraints excluded: chain S residue 95 TRP Chi-restraints excluded: chain S residue 105 ASN Chi-restraints excluded: chain S residue 165 VAL Chi-restraints excluded: chain S residue 177 PHE Chi-restraints excluded: chain S residue 191 GLN Chi-restraints excluded: chain S residue 218 SER Chi-restraints excluded: chain S residue 219 ASN Chi-restraints excluded: chain S residue 245 VAL Chi-restraints excluded: chain S residue 254 MET Chi-restraints excluded: chain T residue 4 LEU Chi-restraints excluded: chain T residue 24 ILE Chi-restraints excluded: chain T residue 49 THR Chi-restraints excluded: chain T residue 86 ILE Chi-restraints excluded: chain T residue 95 TRP Chi-restraints excluded: chain T residue 105 ASN Chi-restraints excluded: chain T residue 128 ILE Chi-restraints excluded: chain T residue 219 ASN Chi-restraints excluded: chain U residue 73 MET Chi-restraints excluded: chain U residue 76 THR Chi-restraints excluded: chain U residue 79 ARG Chi-restraints excluded: chain U residue 86 ILE Chi-restraints excluded: chain U residue 105 ASN Chi-restraints excluded: chain U residue 234 GLU Chi-restraints excluded: chain U residue 254 MET Chi-restraints excluded: chain U residue 264 LEU Chi-restraints excluded: chain V residue 73 MET Chi-restraints excluded: chain V residue 76 THR Chi-restraints excluded: chain V residue 79 ARG Chi-restraints excluded: chain V residue 86 ILE Chi-restraints excluded: chain V residue 95 TRP Chi-restraints excluded: chain V residue 105 ASN Chi-restraints excluded: chain V residue 165 VAL Chi-restraints excluded: chain V residue 229 VAL Chi-restraints excluded: chain W residue 49 THR Chi-restraints excluded: chain W residue 71 THR Chi-restraints excluded: chain W residue 73 MET Chi-restraints excluded: chain W residue 86 ILE Chi-restraints excluded: chain W residue 105 ASN Chi-restraints excluded: chain W residue 165 VAL Chi-restraints excluded: chain W residue 193 HIS Chi-restraints excluded: chain W residue 219 ASN Chi-restraints excluded: chain X residue 49 THR Chi-restraints excluded: chain X residue 79 ARG Chi-restraints excluded: chain X residue 95 TRP Chi-restraints excluded: chain X residue 105 ASN Chi-restraints excluded: chain X residue 165 VAL Chi-restraints excluded: chain X residue 177 PHE Chi-restraints excluded: chain X residue 191 GLN Chi-restraints excluded: chain X residue 218 SER Chi-restraints excluded: chain X residue 219 ASN Chi-restraints excluded: chain X residue 245 VAL Chi-restraints excluded: chain X residue 254 MET Chi-restraints excluded: chain Y residue 4 LEU Chi-restraints excluded: chain Y residue 24 ILE Chi-restraints excluded: chain Y residue 49 THR Chi-restraints excluded: chain Y residue 86 ILE Chi-restraints excluded: chain Y residue 95 TRP Chi-restraints excluded: chain Y residue 105 ASN Chi-restraints excluded: chain Y residue 128 ILE Chi-restraints excluded: chain Y residue 219 ASN Chi-restraints excluded: chain Z residue 73 MET Chi-restraints excluded: chain Z residue 76 THR Chi-restraints excluded: chain Z residue 79 ARG Chi-restraints excluded: chain Z residue 86 ILE Chi-restraints excluded: chain Z residue 105 ASN Chi-restraints excluded: chain Z residue 234 GLU Chi-restraints excluded: chain Z residue 254 MET Chi-restraints excluded: chain Z residue 264 LEU Chi-restraints excluded: chain 0 residue 73 MET Chi-restraints excluded: chain 0 residue 76 THR Chi-restraints excluded: chain 0 residue 79 ARG Chi-restraints excluded: chain 0 residue 86 ILE Chi-restraints excluded: chain 0 residue 95 TRP Chi-restraints excluded: chain 0 residue 105 ASN Chi-restraints excluded: chain 0 residue 165 VAL Chi-restraints excluded: chain 0 residue 229 VAL Chi-restraints excluded: chain 1 residue 49 THR Chi-restraints excluded: chain 1 residue 71 THR Chi-restraints excluded: chain 1 residue 73 MET Chi-restraints excluded: chain 1 residue 86 ILE Chi-restraints excluded: chain 1 residue 105 ASN Chi-restraints excluded: chain 1 residue 165 VAL Chi-restraints excluded: chain 1 residue 193 HIS Chi-restraints excluded: chain 1 residue 219 ASN Chi-restraints excluded: chain 2 residue 49 THR Chi-restraints excluded: chain 2 residue 79 ARG Chi-restraints excluded: chain 2 residue 82 LYS Chi-restraints excluded: chain 2 residue 95 TRP Chi-restraints excluded: chain 2 residue 105 ASN Chi-restraints excluded: chain 2 residue 165 VAL Chi-restraints excluded: chain 2 residue 177 PHE Chi-restraints excluded: chain 2 residue 191 GLN Chi-restraints excluded: chain 2 residue 218 SER Chi-restraints excluded: chain 2 residue 219 ASN Chi-restraints excluded: chain 2 residue 245 VAL Chi-restraints excluded: chain 2 residue 254 MET Chi-restraints excluded: chain 3 residue 4 LEU Chi-restraints excluded: chain 3 residue 24 ILE Chi-restraints excluded: chain 3 residue 49 THR Chi-restraints excluded: chain 3 residue 86 ILE Chi-restraints excluded: chain 3 residue 95 TRP Chi-restraints excluded: chain 3 residue 105 ASN Chi-restraints excluded: chain 3 residue 128 ILE Chi-restraints excluded: chain 3 residue 219 ASN Chi-restraints excluded: chain 4 residue 73 MET Chi-restraints excluded: chain 4 residue 76 THR Chi-restraints excluded: chain 4 residue 79 ARG Chi-restraints excluded: chain 4 residue 86 ILE Chi-restraints excluded: chain 4 residue 105 ASN Chi-restraints excluded: chain 4 residue 234 GLU Chi-restraints excluded: chain 4 residue 254 MET Chi-restraints excluded: chain 4 residue 264 LEU Chi-restraints excluded: chain 5 residue 73 MET Chi-restraints excluded: chain 5 residue 76 THR Chi-restraints excluded: chain 5 residue 79 ARG Chi-restraints excluded: chain 5 residue 86 ILE Chi-restraints excluded: chain 5 residue 95 TRP Chi-restraints excluded: chain 5 residue 105 ASN Chi-restraints excluded: chain 5 residue 165 VAL Chi-restraints excluded: chain 5 residue 229 VAL Chi-restraints excluded: chain 6 residue 49 THR Chi-restraints excluded: chain 6 residue 71 THR Chi-restraints excluded: chain 6 residue 73 MET Chi-restraints excluded: chain 6 residue 86 ILE Chi-restraints excluded: chain 6 residue 105 ASN Chi-restraints excluded: chain 6 residue 165 VAL Chi-restraints excluded: chain 6 residue 193 HIS Chi-restraints excluded: chain 6 residue 219 ASN Chi-restraints excluded: chain 7 residue 49 THR Chi-restraints excluded: chain 7 residue 79 ARG Chi-restraints excluded: chain 7 residue 95 TRP Chi-restraints excluded: chain 7 residue 105 ASN Chi-restraints excluded: chain 7 residue 165 VAL Chi-restraints excluded: chain 7 residue 177 PHE Chi-restraints excluded: chain 7 residue 191 GLN Chi-restraints excluded: chain 7 residue 218 SER Chi-restraints excluded: chain 7 residue 219 ASN Chi-restraints excluded: chain 7 residue 245 VAL Chi-restraints excluded: chain 7 residue 254 MET Chi-restraints excluded: chain 8 residue 4 LEU Chi-restraints excluded: chain 8 residue 24 ILE Chi-restraints excluded: chain 8 residue 49 THR Chi-restraints excluded: chain 8 residue 86 ILE Chi-restraints excluded: chain 8 residue 95 TRP Chi-restraints excluded: chain 8 residue 105 ASN Chi-restraints excluded: chain 8 residue 128 ILE Chi-restraints excluded: chain 8 residue 219 ASN Chi-restraints excluded: chain 9 residue 73 MET Chi-restraints excluded: chain 9 residue 76 THR Chi-restraints excluded: chain 9 residue 79 ARG Chi-restraints excluded: chain 9 residue 86 ILE Chi-restraints excluded: chain 9 residue 105 ASN Chi-restraints excluded: chain 9 residue 234 GLU Chi-restraints excluded: chain 9 residue 254 MET Chi-restraints excluded: chain 9 residue 264 LEU Chi-restraints excluded: chain a residue 73 MET Chi-restraints excluded: chain a residue 76 THR Chi-restraints excluded: chain a residue 79 ARG Chi-restraints excluded: chain a residue 86 ILE Chi-restraints excluded: chain a residue 95 TRP Chi-restraints excluded: chain a residue 105 ASN Chi-restraints excluded: chain a residue 165 VAL Chi-restraints excluded: chain a residue 229 VAL Chi-restraints excluded: chain b residue 49 THR Chi-restraints excluded: chain b residue 71 THR Chi-restraints excluded: chain b residue 73 MET Chi-restraints excluded: chain b residue 86 ILE Chi-restraints excluded: chain b residue 105 ASN Chi-restraints excluded: chain b residue 165 VAL Chi-restraints excluded: chain b residue 193 HIS Chi-restraints excluded: chain b residue 219 ASN Chi-restraints excluded: chain c residue 49 THR Chi-restraints excluded: chain c residue 79 ARG Chi-restraints excluded: chain c residue 82 LYS Chi-restraints excluded: chain c residue 95 TRP Chi-restraints excluded: chain c residue 105 ASN Chi-restraints excluded: chain c residue 165 VAL Chi-restraints excluded: chain c residue 177 PHE Chi-restraints excluded: chain c residue 191 GLN Chi-restraints excluded: chain c residue 218 SER Chi-restraints excluded: chain c residue 219 ASN Chi-restraints excluded: chain c residue 245 VAL Chi-restraints excluded: chain c residue 254 MET Chi-restraints excluded: chain d residue 4 LEU Chi-restraints excluded: chain d residue 24 ILE Chi-restraints excluded: chain d residue 49 THR Chi-restraints excluded: chain d residue 86 ILE Chi-restraints excluded: chain d residue 95 TRP Chi-restraints excluded: chain d residue 105 ASN Chi-restraints excluded: chain d residue 128 ILE Chi-restraints excluded: chain d residue 219 ASN Chi-restraints excluded: chain e residue 73 MET Chi-restraints excluded: chain e residue 76 THR Chi-restraints excluded: chain e residue 79 ARG Chi-restraints excluded: chain e residue 86 ILE Chi-restraints excluded: chain e residue 105 ASN Chi-restraints excluded: chain e residue 234 GLU Chi-restraints excluded: chain e residue 254 MET Chi-restraints excluded: chain e residue 264 LEU Chi-restraints excluded: chain f residue 73 MET Chi-restraints excluded: chain f residue 76 THR Chi-restraints excluded: chain f residue 79 ARG Chi-restraints excluded: chain f residue 86 ILE Chi-restraints excluded: chain f residue 95 TRP Chi-restraints excluded: chain f residue 105 ASN Chi-restraints excluded: chain f residue 165 VAL Chi-restraints excluded: chain f residue 229 VAL Chi-restraints excluded: chain g residue 49 THR Chi-restraints excluded: chain g residue 71 THR Chi-restraints excluded: chain g residue 73 MET Chi-restraints excluded: chain g residue 86 ILE Chi-restraints excluded: chain g residue 105 ASN Chi-restraints excluded: chain g residue 165 VAL Chi-restraints excluded: chain g residue 193 HIS Chi-restraints excluded: chain g residue 219 ASN Chi-restraints excluded: chain h residue 49 THR Chi-restraints excluded: chain h residue 79 ARG Chi-restraints excluded: chain h residue 82 LYS Chi-restraints excluded: chain h residue 95 TRP Chi-restraints excluded: chain h residue 105 ASN Chi-restraints excluded: chain h residue 165 VAL Chi-restraints excluded: chain h residue 177 PHE Chi-restraints excluded: chain h residue 191 GLN Chi-restraints excluded: chain h residue 218 SER Chi-restraints excluded: chain h residue 219 ASN Chi-restraints excluded: chain h residue 245 VAL Chi-restraints excluded: chain h residue 254 MET Chi-restraints excluded: chain i residue 4 LEU Chi-restraints excluded: chain i residue 24 ILE Chi-restraints excluded: chain i residue 49 THR Chi-restraints excluded: chain i residue 86 ILE Chi-restraints excluded: chain i residue 95 TRP Chi-restraints excluded: chain i residue 105 ASN Chi-restraints excluded: chain i residue 128 ILE Chi-restraints excluded: chain i residue 219 ASN Chi-restraints excluded: chain j residue 73 MET Chi-restraints excluded: chain j residue 76 THR Chi-restraints excluded: chain j residue 79 ARG Chi-restraints excluded: chain j residue 86 ILE Chi-restraints excluded: chain j residue 105 ASN Chi-restraints excluded: chain j residue 234 GLU Chi-restraints excluded: chain j residue 254 MET Chi-restraints excluded: chain j residue 264 LEU Chi-restraints excluded: chain k residue 73 MET Chi-restraints excluded: chain k residue 76 THR Chi-restraints excluded: chain k residue 79 ARG Chi-restraints excluded: chain k residue 86 ILE Chi-restraints excluded: chain k residue 95 TRP Chi-restraints excluded: chain k residue 105 ASN Chi-restraints excluded: chain k residue 165 VAL Chi-restraints excluded: chain k residue 229 VAL Chi-restraints excluded: chain l residue 49 THR Chi-restraints excluded: chain l residue 71 THR Chi-restraints excluded: chain l residue 73 MET Chi-restraints excluded: chain l residue 86 ILE Chi-restraints excluded: chain l residue 105 ASN Chi-restraints excluded: chain l residue 165 VAL Chi-restraints excluded: chain l residue 193 HIS Chi-restraints excluded: chain l residue 219 ASN Chi-restraints excluded: chain m residue 49 THR Chi-restraints excluded: chain m residue 79 ARG Chi-restraints excluded: chain m residue 82 LYS Chi-restraints excluded: chain m residue 95 TRP Chi-restraints excluded: chain m residue 105 ASN Chi-restraints excluded: chain m residue 165 VAL Chi-restraints excluded: chain m residue 177 PHE Chi-restraints excluded: chain m residue 191 GLN Chi-restraints excluded: chain m residue 218 SER Chi-restraints excluded: chain m residue 219 ASN Chi-restraints excluded: chain m residue 245 VAL Chi-restraints excluded: chain m residue 254 MET Chi-restraints excluded: chain n residue 4 LEU Chi-restraints excluded: chain n residue 24 ILE Chi-restraints excluded: chain n residue 49 THR Chi-restraints excluded: chain n residue 86 ILE Chi-restraints excluded: chain n residue 95 TRP Chi-restraints excluded: chain n residue 105 ASN Chi-restraints excluded: chain n residue 128 ILE Chi-restraints excluded: chain n residue 219 ASN Chi-restraints excluded: chain o residue 73 MET Chi-restraints excluded: chain o residue 76 THR Chi-restraints excluded: chain o residue 79 ARG Chi-restraints excluded: chain o residue 86 ILE Chi-restraints excluded: chain o residue 105 ASN Chi-restraints excluded: chain o residue 234 GLU Chi-restraints excluded: chain o residue 254 MET Chi-restraints excluded: chain o residue 264 LEU Chi-restraints excluded: chain p residue 73 MET Chi-restraints excluded: chain p residue 76 THR Chi-restraints excluded: chain p residue 79 ARG Chi-restraints excluded: chain p residue 86 ILE Chi-restraints excluded: chain p residue 95 TRP Chi-restraints excluded: chain p residue 105 ASN Chi-restraints excluded: chain p residue 165 VAL Chi-restraints excluded: chain p residue 229 VAL Chi-restraints excluded: chain q residue 49 THR Chi-restraints excluded: chain q residue 71 THR Chi-restraints excluded: chain q residue 73 MET Chi-restraints excluded: chain q residue 86 ILE Chi-restraints excluded: chain q residue 105 ASN Chi-restraints excluded: chain q residue 165 VAL Chi-restraints excluded: chain q residue 193 HIS Chi-restraints excluded: chain q residue 219 ASN Chi-restraints excluded: chain r residue 49 THR Chi-restraints excluded: chain r residue 79 ARG Chi-restraints excluded: chain r residue 82 LYS Chi-restraints excluded: chain r residue 95 TRP Chi-restraints excluded: chain r residue 105 ASN Chi-restraints excluded: chain r residue 165 VAL Chi-restraints excluded: chain r residue 177 PHE Chi-restraints excluded: chain r residue 191 GLN Chi-restraints excluded: chain r residue 218 SER Chi-restraints excluded: chain r residue 219 ASN Chi-restraints excluded: chain r residue 245 VAL Chi-restraints excluded: chain r residue 254 MET Chi-restraints excluded: chain s residue 4 LEU Chi-restraints excluded: chain s residue 24 ILE Chi-restraints excluded: chain s residue 49 THR Chi-restraints excluded: chain s residue 86 ILE Chi-restraints excluded: chain s residue 95 TRP Chi-restraints excluded: chain s residue 105 ASN Chi-restraints excluded: chain s residue 128 ILE Chi-restraints excluded: chain s residue 219 ASN Chi-restraints excluded: chain t residue 73 MET Chi-restraints excluded: chain t residue 76 THR Chi-restraints excluded: chain t residue 79 ARG Chi-restraints excluded: chain t residue 86 ILE Chi-restraints excluded: chain t residue 105 ASN Chi-restraints excluded: chain t residue 234 GLU Chi-restraints excluded: chain t residue 254 MET Chi-restraints excluded: chain t residue 264 LEU Chi-restraints excluded: chain u residue 73 MET Chi-restraints excluded: chain u residue 76 THR Chi-restraints excluded: chain u residue 79 ARG Chi-restraints excluded: chain u residue 86 ILE Chi-restraints excluded: chain u residue 95 TRP Chi-restraints excluded: chain u residue 105 ASN Chi-restraints excluded: chain u residue 165 VAL Chi-restraints excluded: chain u residue 229 VAL Chi-restraints excluded: chain v residue 49 THR Chi-restraints excluded: chain v residue 71 THR Chi-restraints excluded: chain v residue 73 MET Chi-restraints excluded: chain v residue 86 ILE Chi-restraints excluded: chain v residue 105 ASN Chi-restraints excluded: chain v residue 165 VAL Chi-restraints excluded: chain v residue 193 HIS Chi-restraints excluded: chain v residue 219 ASN Chi-restraints excluded: chain w residue 49 THR Chi-restraints excluded: chain w residue 79 ARG Chi-restraints excluded: chain w residue 95 TRP Chi-restraints excluded: chain w residue 105 ASN Chi-restraints excluded: chain w residue 165 VAL Chi-restraints excluded: chain w residue 177 PHE Chi-restraints excluded: chain w residue 191 GLN Chi-restraints excluded: chain w residue 218 SER Chi-restraints excluded: chain w residue 219 ASN Chi-restraints excluded: chain w residue 245 VAL Chi-restraints excluded: chain w residue 254 MET Chi-restraints excluded: chain x residue 4 LEU Chi-restraints excluded: chain x residue 24 ILE Chi-restraints excluded: chain x residue 49 THR Chi-restraints excluded: chain x residue 86 ILE Chi-restraints excluded: chain x residue 95 TRP Chi-restraints excluded: chain x residue 105 ASN Chi-restraints excluded: chain x residue 128 ILE Chi-restraints excluded: chain x residue 219 ASN Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 507 optimal weight: 0.3980 chunk 1357 optimal weight: 8.9990 chunk 298 optimal weight: 9.9990 chunk 885 optimal weight: 4.9990 chunk 372 optimal weight: 1.9990 chunk 1509 optimal weight: 3.9990 chunk 1252 optimal weight: 10.0000 chunk 698 optimal weight: 9.9990 chunk 125 optimal weight: 0.8980 chunk 499 optimal weight: 0.0370 chunk 792 optimal weight: 5.9990 overall best weight: 1.4662 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 105 ASN ** B 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 105 ASN D 270 HIS F 105 ASN ** F 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 105 ASN ** G 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 105 ASN ** H 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 105 ASN I 270 HIS J 105 ASN K 105 ASN ** K 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 105 ASN ** L 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 105 ASN ** M 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 105 ASN N 270 HIS O 105 ASN ** P 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 105 ASN ** Q 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 105 ASN ** R 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 105 ASN S 270 HIS U 105 ASN ** U 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 105 ASN ** V 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 105 ASN ** W 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 270 HIS Y 105 ASN Y 193 HIS Z 105 ASN ** Z 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0 105 ASN ** 0 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1 105 ASN ** 1 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 2 105 ASN 2 270 HIS 3 105 ASN 3 193 HIS 4 105 ASN ** 4 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5 105 ASN ** 5 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 6 105 ASN ** 6 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 7 105 ASN 7 270 HIS 8 193 HIS ** 9 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 105 ASN ** a 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 105 ASN ** b 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 105 ASN c 270 HIS d 193 HIS e 105 ASN ** e 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 105 ASN ** f 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 105 ASN ** g 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 105 ASN h 270 HIS i 105 ASN i 193 HIS ** j 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 105 ASN ** k 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 105 ASN ** l 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 105 ASN m 270 HIS n 105 ASN o 105 ASN ** o 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p 105 ASN ** p 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 105 ASN ** q 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 105 ASN r 270 HIS s 105 ASN s 193 HIS ** t 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 105 ASN ** u 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 105 ASN ** v 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** w 105 ASN w 270 HIS Total number of N/Q/H flips: 66 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8137 moved from start: 0.2390 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 124920 Z= 0.167 Angle : 0.594 6.648 169560 Z= 0.314 Chirality : 0.041 0.128 19080 Planarity : 0.004 0.042 22140 Dihedral : 5.163 28.717 17580 Min Nonbonded Distance : 2.234 Molprobity Statistics. All-atom Clashscore : 9.96 Ramachandran Plot: Outliers : 0.00 % Allowed : 11.72 % Favored : 88.28 % Rotamer: Outliers : 4.31 % Allowed : 19.25 % Favored : 76.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.33 (0.07), residues: 15660 helix: 2.14 (0.07), residues: 4980 sheet: -1.96 (0.08), residues: 3540 loop : -2.61 (0.07), residues: 7140 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP T 95 HIS 0.004 0.001 HIS Z 104 PHE 0.038 0.002 PHE o 161 TYR 0.015 0.001 TYR n 52 ARG 0.005 0.000 ARG k 28 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31320 Ramachandran restraints generated. 15660 Oldfield, 0 Emsley, 15660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31320 Ramachandran restraints generated. 15660 Oldfield, 0 Emsley, 15660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3419 residues out of total 12900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 538 poor density : 2881 time to evaluate : 9.764 Fit side-chains REVERT: A 79 ARG cc_start: 0.7873 (OUTLIER) cc_final: 0.7273 (ptt180) REVERT: A 126 GLU cc_start: 0.8659 (tm-30) cc_final: 0.8289 (tm-30) REVERT: A 203 GLU cc_start: 0.7922 (tt0) cc_final: 0.7558 (tt0) REVERT: B 106 MET cc_start: 0.6692 (mmp) cc_final: 0.6367 (mmp) REVERT: B 124 GLU cc_start: 0.7477 (tp30) cc_final: 0.6985 (tp30) REVERT: C 141 MET cc_start: 0.8696 (mmm) cc_final: 0.8479 (mmt) REVERT: D 102 ARG cc_start: 0.8065 (ttp80) cc_final: 0.7728 (ttp-170) REVERT: D 177 PHE cc_start: 0.7938 (OUTLIER) cc_final: 0.7718 (p90) REVERT: E 126 GLU cc_start: 0.8682 (tm-30) cc_final: 0.8322 (tm-30) REVERT: E 254 MET cc_start: 0.8972 (ttp) cc_final: 0.8704 (ttp) REVERT: F 79 ARG cc_start: 0.7877 (OUTLIER) cc_final: 0.7277 (ptt180) REVERT: G 106 MET cc_start: 0.6694 (mmp) cc_final: 0.6370 (mmp) REVERT: G 124 GLU cc_start: 0.7481 (tp30) cc_final: 0.6986 (tp30) REVERT: H 141 MET cc_start: 0.8691 (mmm) cc_final: 0.8474 (mmt) REVERT: I 102 ARG cc_start: 0.8067 (ttp80) cc_final: 0.7730 (ttp-170) REVERT: I 177 PHE cc_start: 0.7941 (OUTLIER) cc_final: 0.7722 (p90) REVERT: J 126 GLU cc_start: 0.8683 (tm-30) cc_final: 0.8326 (tm-30) REVERT: J 254 MET cc_start: 0.8971 (ttp) cc_final: 0.8709 (ttp) REVERT: K 79 ARG cc_start: 0.7876 (OUTLIER) cc_final: 0.7276 (ptt180) REVERT: L 106 MET cc_start: 0.6694 (mmp) cc_final: 0.6369 (mmp) REVERT: L 124 GLU cc_start: 0.7480 (tp30) cc_final: 0.6984 (tp30) REVERT: M 141 MET cc_start: 0.8704 (mmm) cc_final: 0.8490 (mmt) REVERT: N 102 ARG cc_start: 0.8070 (ttp80) cc_final: 0.7727 (ttp-170) REVERT: N 177 PHE cc_start: 0.7943 (OUTLIER) cc_final: 0.7724 (p90) REVERT: O 126 GLU cc_start: 0.8681 (tm-30) cc_final: 0.8322 (tm-30) REVERT: O 254 MET cc_start: 0.8972 (ttp) cc_final: 0.8704 (ttp) REVERT: P 79 ARG cc_start: 0.7879 (OUTLIER) cc_final: 0.7275 (ptt180) REVERT: P 126 GLU cc_start: 0.8628 (tm-30) cc_final: 0.8286 (tm-30) REVERT: P 203 GLU cc_start: 0.7920 (tt0) cc_final: 0.7560 (tt0) REVERT: Q 106 MET cc_start: 0.6693 (mmp) cc_final: 0.6369 (mmp) REVERT: Q 124 GLU cc_start: 0.7481 (tp30) cc_final: 0.6986 (tp30) REVERT: R 141 MET cc_start: 0.8702 (mmm) cc_final: 0.8487 (mmt) REVERT: S 102 ARG cc_start: 0.8071 (ttp80) cc_final: 0.7731 (ttp-170) REVERT: S 177 PHE cc_start: 0.7942 (OUTLIER) cc_final: 0.7721 (p90) REVERT: T 126 GLU cc_start: 0.8685 (tm-30) cc_final: 0.8326 (tm-30) REVERT: T 254 MET cc_start: 0.8967 (ttp) cc_final: 0.8700 (ttp) REVERT: U 79 ARG cc_start: 0.7879 (OUTLIER) cc_final: 0.7274 (ptt180) REVERT: V 106 MET cc_start: 0.6693 (mmp) cc_final: 0.6369 (mmp) REVERT: V 124 GLU cc_start: 0.7481 (tp30) cc_final: 0.6986 (tp30) REVERT: W 141 MET cc_start: 0.8713 (mmm) cc_final: 0.8499 (mmt) REVERT: X 102 ARG cc_start: 0.8160 (ttp80) cc_final: 0.7629 (ttp-170) REVERT: X 177 PHE cc_start: 0.7943 (OUTLIER) cc_final: 0.7721 (p90) REVERT: Y 126 GLU cc_start: 0.8684 (tm-30) cc_final: 0.8325 (tm-30) REVERT: Y 193 HIS cc_start: 0.8537 (OUTLIER) cc_final: 0.8271 (t-90) REVERT: Y 254 MET cc_start: 0.8968 (ttp) cc_final: 0.8704 (ttp) REVERT: Z 79 ARG cc_start: 0.7876 (OUTLIER) cc_final: 0.7274 (ptt180) REVERT: 0 106 MET cc_start: 0.6692 (mmp) cc_final: 0.6368 (mmp) REVERT: 0 124 GLU cc_start: 0.7480 (tp30) cc_final: 0.6982 (tp30) REVERT: 1 141 MET cc_start: 0.8717 (mmm) cc_final: 0.8503 (mmt) REVERT: 2 102 ARG cc_start: 0.8070 (ttp80) cc_final: 0.7726 (ttp-170) REVERT: 2 177 PHE cc_start: 0.7943 (OUTLIER) cc_final: 0.7735 (p90) REVERT: 3 126 GLU cc_start: 0.8680 (tm-30) cc_final: 0.8050 (tp30) REVERT: 3 193 HIS cc_start: 0.8545 (OUTLIER) cc_final: 0.8280 (t-90) REVERT: 3 254 MET cc_start: 0.8972 (ttp) cc_final: 0.8704 (ttp) REVERT: 4 79 ARG cc_start: 0.7877 (OUTLIER) cc_final: 0.7277 (ptt180) REVERT: 5 106 MET cc_start: 0.6694 (mmp) cc_final: 0.6371 (mmp) REVERT: 5 124 GLU cc_start: 0.7481 (tp30) cc_final: 0.6986 (tp30) REVERT: 6 141 MET cc_start: 0.8712 (mmm) cc_final: 0.8498 (mmt) REVERT: 7 102 ARG cc_start: 0.8067 (ttp80) cc_final: 0.7731 (ttp-170) REVERT: 7 177 PHE cc_start: 0.7941 (OUTLIER) cc_final: 0.7721 (p90) REVERT: 8 126 GLU cc_start: 0.8684 (tm-30) cc_final: 0.8327 (tm-30) REVERT: 8 193 HIS cc_start: 0.8655 (OUTLIER) cc_final: 0.8345 (t-90) REVERT: 8 254 MET cc_start: 0.8970 (ttp) cc_final: 0.8702 (ttp) REVERT: 9 79 ARG cc_start: 0.7873 (OUTLIER) cc_final: 0.7273 (ptt180) REVERT: 9 126 GLU cc_start: 0.8660 (tm-30) cc_final: 0.8290 (tm-30) REVERT: 9 203 GLU cc_start: 0.7921 (tt0) cc_final: 0.7558 (tt0) REVERT: a 106 MET cc_start: 0.6692 (mmp) cc_final: 0.6368 (mmp) REVERT: a 124 GLU cc_start: 0.7479 (tp30) cc_final: 0.6985 (tp30) REVERT: b 141 MET cc_start: 0.8715 (mmm) cc_final: 0.8502 (mmt) REVERT: c 102 ARG cc_start: 0.8066 (ttp80) cc_final: 0.7728 (ttp-170) REVERT: c 177 PHE cc_start: 0.7939 (OUTLIER) cc_final: 0.7717 (p90) REVERT: d 126 GLU cc_start: 0.8681 (tm-30) cc_final: 0.8321 (tm-30) REVERT: d 193 HIS cc_start: 0.8653 (OUTLIER) cc_final: 0.8345 (t-90) REVERT: d 254 MET cc_start: 0.8972 (ttp) cc_final: 0.8705 (ttp) REVERT: e 79 ARG cc_start: 0.7876 (OUTLIER) cc_final: 0.7276 (ptt180) REVERT: f 106 MET cc_start: 0.6692 (mmp) cc_final: 0.6368 (mmp) REVERT: f 124 GLU cc_start: 0.7480 (tp30) cc_final: 0.6983 (tp30) REVERT: g 141 MET cc_start: 0.8717 (mmm) cc_final: 0.8504 (mmt) REVERT: h 102 ARG cc_start: 0.8070 (ttp80) cc_final: 0.7726 (ttp-170) REVERT: h 177 PHE cc_start: 0.7943 (OUTLIER) cc_final: 0.7737 (p90) REVERT: i 126 GLU cc_start: 0.8681 (tm-30) cc_final: 0.8050 (tp30) REVERT: i 193 HIS cc_start: 0.8545 (OUTLIER) cc_final: 0.8279 (t-90) REVERT: i 254 MET cc_start: 0.8972 (ttp) cc_final: 0.8704 (ttp) REVERT: j 79 ARG cc_start: 0.7879 (OUTLIER) cc_final: 0.7274 (ptt180) REVERT: j 126 GLU cc_start: 0.8628 (tm-30) cc_final: 0.8286 (tm-30) REVERT: j 203 GLU cc_start: 0.7920 (tt0) cc_final: 0.7558 (tt0) REVERT: k 106 MET cc_start: 0.6693 (mmp) cc_final: 0.6369 (mmp) REVERT: k 124 GLU cc_start: 0.7480 (tp30) cc_final: 0.6986 (tp30) REVERT: l 141 MET cc_start: 0.8713 (mmm) cc_final: 0.8500 (mmt) REVERT: m 102 ARG cc_start: 0.8071 (ttp80) cc_final: 0.7729 (ttp-170) REVERT: m 177 PHE cc_start: 0.7943 (OUTLIER) cc_final: 0.7720 (p90) REVERT: n 126 GLU cc_start: 0.8685 (tm-30) cc_final: 0.8325 (tm-30) REVERT: n 254 MET cc_start: 0.8969 (ttp) cc_final: 0.8707 (ttp) REVERT: o 79 ARG cc_start: 0.7873 (OUTLIER) cc_final: 0.7274 (ptt180) REVERT: o 126 GLU cc_start: 0.8659 (tm-30) cc_final: 0.8289 (tm-30) REVERT: o 203 GLU cc_start: 0.7922 (tt0) cc_final: 0.7555 (tt0) REVERT: p 106 MET cc_start: 0.6692 (mmp) cc_final: 0.6369 (mmp) REVERT: p 124 GLU cc_start: 0.7479 (tp30) cc_final: 0.6985 (tp30) REVERT: q 141 MET cc_start: 0.8696 (mmm) cc_final: 0.8477 (mmt) REVERT: r 102 ARG cc_start: 0.8066 (ttp80) cc_final: 0.7725 (ttp-170) REVERT: r 177 PHE cc_start: 0.7939 (OUTLIER) cc_final: 0.7731 (p90) REVERT: s 126 GLU cc_start: 0.8680 (tm-30) cc_final: 0.8047 (tp30) REVERT: s 193 HIS cc_start: 0.8540 (OUTLIER) cc_final: 0.8275 (t-90) REVERT: s 254 MET cc_start: 0.8974 (ttp) cc_final: 0.8711 (ttp) REVERT: t 79 ARG cc_start: 0.7876 (OUTLIER) cc_final: 0.7276 (ptt180) REVERT: t 126 GLU cc_start: 0.8628 (tm-30) cc_final: 0.8285 (tm-30) REVERT: t 203 GLU cc_start: 0.7924 (tt0) cc_final: 0.7561 (tt0) REVERT: u 106 MET cc_start: 0.6693 (mmp) cc_final: 0.6370 (mmp) REVERT: u 124 GLU cc_start: 0.7481 (tp30) cc_final: 0.6985 (tp30) REVERT: v 141 MET cc_start: 0.8690 (mmm) cc_final: 0.8473 (mmt) REVERT: w 102 ARG cc_start: 0.8066 (ttp80) cc_final: 0.7731 (ttp-170) REVERT: w 177 PHE cc_start: 0.7941 (OUTLIER) cc_final: 0.7720 (p90) REVERT: x 126 GLU cc_start: 0.8685 (tm-30) cc_final: 0.8326 (tm-30) REVERT: x 254 MET cc_start: 0.8970 (ttp) cc_final: 0.8703 (ttp) outliers start: 538 outliers final: 409 residues processed: 3210 average time/residue: 0.9666 time to fit residues: 5437.0378 Evaluate side-chains 3087 residues out of total 12900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 439 poor density : 2648 time to evaluate : 9.693 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 49 THR Chi-restraints excluded: chain A residue 73 MET Chi-restraints excluded: chain A residue 76 THR Chi-restraints excluded: chain A residue 79 ARG Chi-restraints excluded: chain A residue 86 ILE Chi-restraints excluded: chain A residue 234 GLU Chi-restraints excluded: chain A residue 254 MET Chi-restraints excluded: chain A residue 264 LEU Chi-restraints excluded: chain B residue 76 THR Chi-restraints excluded: chain B residue 86 ILE Chi-restraints excluded: chain B residue 105 ASN Chi-restraints excluded: chain B residue 219 ASN Chi-restraints excluded: chain C residue 49 THR Chi-restraints excluded: chain C residue 71 THR Chi-restraints excluded: chain C residue 73 MET Chi-restraints excluded: chain C residue 86 ILE Chi-restraints excluded: chain C residue 165 VAL Chi-restraints excluded: chain C residue 219 ASN Chi-restraints excluded: chain C residue 229 VAL Chi-restraints excluded: chain D residue 82 LYS Chi-restraints excluded: chain D residue 105 ASN Chi-restraints excluded: chain D residue 165 VAL Chi-restraints excluded: chain D residue 177 PHE Chi-restraints excluded: chain D residue 191 GLN Chi-restraints excluded: chain D residue 245 VAL Chi-restraints excluded: chain D residue 254 MET Chi-restraints excluded: chain E residue 4 LEU Chi-restraints excluded: chain E residue 49 THR Chi-restraints excluded: chain E residue 73 MET Chi-restraints excluded: chain E residue 86 ILE Chi-restraints excluded: chain E residue 124 GLU Chi-restraints excluded: chain E residue 128 ILE Chi-restraints excluded: chain E residue 219 ASN Chi-restraints excluded: chain F residue 49 THR Chi-restraints excluded: chain F residue 73 MET Chi-restraints excluded: chain F residue 76 THR Chi-restraints excluded: chain F residue 79 ARG Chi-restraints excluded: chain F residue 86 ILE Chi-restraints excluded: chain F residue 105 ASN Chi-restraints excluded: chain F residue 106 MET Chi-restraints excluded: chain F residue 234 GLU Chi-restraints excluded: chain F residue 254 MET Chi-restraints excluded: chain F residue 264 LEU Chi-restraints excluded: chain G residue 76 THR Chi-restraints excluded: chain G residue 86 ILE Chi-restraints excluded: chain G residue 105 ASN Chi-restraints excluded: chain G residue 219 ASN Chi-restraints excluded: chain H residue 49 THR Chi-restraints excluded: chain H residue 71 THR Chi-restraints excluded: chain H residue 73 MET Chi-restraints excluded: chain H residue 86 ILE Chi-restraints excluded: chain H residue 105 ASN Chi-restraints excluded: chain H residue 165 VAL Chi-restraints excluded: chain H residue 219 ASN Chi-restraints excluded: chain H residue 229 VAL Chi-restraints excluded: chain I residue 49 THR Chi-restraints excluded: chain I residue 82 LYS Chi-restraints excluded: chain I residue 105 ASN Chi-restraints excluded: chain I residue 165 VAL Chi-restraints excluded: chain I residue 177 PHE Chi-restraints excluded: chain I residue 191 GLN Chi-restraints excluded: chain I residue 245 VAL Chi-restraints excluded: chain I residue 254 MET Chi-restraints excluded: chain J residue 4 LEU Chi-restraints excluded: chain J residue 49 THR Chi-restraints excluded: chain J residue 73 MET Chi-restraints excluded: chain J residue 86 ILE Chi-restraints excluded: chain J residue 105 ASN Chi-restraints excluded: chain J residue 124 GLU Chi-restraints excluded: chain J residue 128 ILE Chi-restraints excluded: chain J residue 219 ASN Chi-restraints excluded: chain K residue 49 THR Chi-restraints excluded: chain K residue 73 MET Chi-restraints excluded: chain K residue 76 THR Chi-restraints excluded: chain K residue 79 ARG Chi-restraints excluded: chain K residue 86 ILE Chi-restraints excluded: chain K residue 105 ASN Chi-restraints excluded: chain K residue 106 MET Chi-restraints excluded: chain K residue 234 GLU Chi-restraints excluded: chain K residue 254 MET Chi-restraints excluded: chain K residue 264 LEU Chi-restraints excluded: chain L residue 76 THR Chi-restraints excluded: chain L residue 86 ILE Chi-restraints excluded: chain L residue 105 ASN Chi-restraints excluded: chain L residue 219 ASN Chi-restraints excluded: chain M residue 49 THR Chi-restraints excluded: chain M residue 71 THR Chi-restraints excluded: chain M residue 73 MET Chi-restraints excluded: chain M residue 86 ILE Chi-restraints excluded: chain M residue 105 ASN Chi-restraints excluded: chain M residue 165 VAL Chi-restraints excluded: chain M residue 219 ASN Chi-restraints excluded: chain M residue 229 VAL Chi-restraints excluded: chain N residue 49 THR Chi-restraints excluded: chain N residue 82 LYS Chi-restraints excluded: chain N residue 105 ASN Chi-restraints excluded: chain N residue 165 VAL Chi-restraints excluded: chain N residue 177 PHE Chi-restraints excluded: chain N residue 191 GLN Chi-restraints excluded: chain N residue 245 VAL Chi-restraints excluded: chain N residue 254 MET Chi-restraints excluded: chain O residue 4 LEU Chi-restraints excluded: chain O residue 49 THR Chi-restraints excluded: chain O residue 73 MET Chi-restraints excluded: chain O residue 86 ILE Chi-restraints excluded: chain O residue 105 ASN Chi-restraints excluded: chain O residue 124 GLU Chi-restraints excluded: chain O residue 128 ILE Chi-restraints excluded: chain O residue 219 ASN Chi-restraints excluded: chain P residue 49 THR Chi-restraints excluded: chain P residue 73 MET Chi-restraints excluded: chain P residue 76 THR Chi-restraints excluded: chain P residue 79 ARG Chi-restraints excluded: chain P residue 86 ILE Chi-restraints excluded: chain P residue 234 GLU Chi-restraints excluded: chain P residue 254 MET Chi-restraints excluded: chain P residue 264 LEU Chi-restraints excluded: chain Q residue 76 THR Chi-restraints excluded: chain Q residue 86 ILE Chi-restraints excluded: chain Q residue 105 ASN Chi-restraints excluded: chain Q residue 219 ASN Chi-restraints excluded: chain R residue 49 THR Chi-restraints excluded: chain R residue 71 THR Chi-restraints excluded: chain R residue 73 MET Chi-restraints excluded: chain R residue 86 ILE Chi-restraints excluded: chain R residue 105 ASN Chi-restraints excluded: chain R residue 165 VAL Chi-restraints excluded: chain R residue 219 ASN Chi-restraints excluded: chain R residue 229 VAL Chi-restraints excluded: chain S residue 82 LYS Chi-restraints excluded: chain S residue 105 ASN Chi-restraints excluded: chain S residue 165 VAL Chi-restraints excluded: chain S residue 177 PHE Chi-restraints excluded: chain S residue 191 GLN Chi-restraints excluded: chain S residue 245 VAL Chi-restraints excluded: chain S residue 254 MET Chi-restraints excluded: chain T residue 4 LEU Chi-restraints excluded: chain T residue 49 THR Chi-restraints excluded: chain T residue 73 MET Chi-restraints excluded: chain T residue 86 ILE Chi-restraints excluded: chain T residue 124 GLU Chi-restraints excluded: chain T residue 128 ILE Chi-restraints excluded: chain T residue 219 ASN Chi-restraints excluded: chain U residue 49 THR Chi-restraints excluded: chain U residue 73 MET Chi-restraints excluded: chain U residue 76 THR Chi-restraints excluded: chain U residue 79 ARG Chi-restraints excluded: chain U residue 86 ILE Chi-restraints excluded: chain U residue 105 ASN Chi-restraints excluded: chain U residue 106 MET Chi-restraints excluded: chain U residue 234 GLU Chi-restraints excluded: chain U residue 254 MET Chi-restraints excluded: chain U residue 264 LEU Chi-restraints excluded: chain V residue 76 THR Chi-restraints excluded: chain V residue 86 ILE Chi-restraints excluded: chain V residue 105 ASN Chi-restraints excluded: chain V residue 219 ASN Chi-restraints excluded: chain W residue 71 THR Chi-restraints excluded: chain W residue 73 MET Chi-restraints excluded: chain W residue 86 ILE Chi-restraints excluded: chain W residue 105 ASN Chi-restraints excluded: chain W residue 165 VAL Chi-restraints excluded: chain W residue 219 ASN Chi-restraints excluded: chain W residue 229 VAL Chi-restraints excluded: chain X residue 49 THR Chi-restraints excluded: chain X residue 82 LYS Chi-restraints excluded: chain X residue 165 VAL Chi-restraints excluded: chain X residue 177 PHE Chi-restraints excluded: chain X residue 191 GLN Chi-restraints excluded: chain X residue 245 VAL Chi-restraints excluded: chain X residue 254 MET Chi-restraints excluded: chain Y residue 4 LEU Chi-restraints excluded: chain Y residue 49 THR Chi-restraints excluded: chain Y residue 73 MET Chi-restraints excluded: chain Y residue 86 ILE Chi-restraints excluded: chain Y residue 105 ASN Chi-restraints excluded: chain Y residue 124 GLU Chi-restraints excluded: chain Y residue 128 ILE Chi-restraints excluded: chain Y residue 193 HIS Chi-restraints excluded: chain Y residue 219 ASN Chi-restraints excluded: chain Z residue 49 THR Chi-restraints excluded: chain Z residue 73 MET Chi-restraints excluded: chain Z residue 76 THR Chi-restraints excluded: chain Z residue 79 ARG Chi-restraints excluded: chain Z residue 86 ILE Chi-restraints excluded: chain Z residue 105 ASN Chi-restraints excluded: chain Z residue 106 MET Chi-restraints excluded: chain Z residue 234 GLU Chi-restraints excluded: chain Z residue 254 MET Chi-restraints excluded: chain Z residue 264 LEU Chi-restraints excluded: chain 0 residue 76 THR Chi-restraints excluded: chain 0 residue 86 ILE Chi-restraints excluded: chain 0 residue 105 ASN Chi-restraints excluded: chain 0 residue 219 ASN Chi-restraints excluded: chain 1 residue 49 THR Chi-restraints excluded: chain 1 residue 71 THR Chi-restraints excluded: chain 1 residue 73 MET Chi-restraints excluded: chain 1 residue 86 ILE Chi-restraints excluded: chain 1 residue 105 ASN Chi-restraints excluded: chain 1 residue 165 VAL Chi-restraints excluded: chain 1 residue 219 ASN Chi-restraints excluded: chain 1 residue 229 VAL Chi-restraints excluded: chain 2 residue 49 THR Chi-restraints excluded: chain 2 residue 82 LYS Chi-restraints excluded: chain 2 residue 105 ASN Chi-restraints excluded: chain 2 residue 165 VAL Chi-restraints excluded: chain 2 residue 177 PHE Chi-restraints excluded: chain 2 residue 191 GLN Chi-restraints excluded: chain 2 residue 245 VAL Chi-restraints excluded: chain 2 residue 254 MET Chi-restraints excluded: chain 3 residue 4 LEU Chi-restraints excluded: chain 3 residue 49 THR Chi-restraints excluded: chain 3 residue 73 MET Chi-restraints excluded: chain 3 residue 86 ILE Chi-restraints excluded: chain 3 residue 105 ASN Chi-restraints excluded: chain 3 residue 124 GLU Chi-restraints excluded: chain 3 residue 128 ILE Chi-restraints excluded: chain 3 residue 193 HIS Chi-restraints excluded: chain 3 residue 219 ASN Chi-restraints excluded: chain 4 residue 49 THR Chi-restraints excluded: chain 4 residue 73 MET Chi-restraints excluded: chain 4 residue 76 THR Chi-restraints excluded: chain 4 residue 79 ARG Chi-restraints excluded: chain 4 residue 86 ILE Chi-restraints excluded: chain 4 residue 105 ASN Chi-restraints excluded: chain 4 residue 106 MET Chi-restraints excluded: chain 4 residue 234 GLU Chi-restraints excluded: chain 4 residue 254 MET Chi-restraints excluded: chain 4 residue 264 LEU Chi-restraints excluded: chain 5 residue 76 THR Chi-restraints excluded: chain 5 residue 86 ILE Chi-restraints excluded: chain 5 residue 105 ASN Chi-restraints excluded: chain 5 residue 219 ASN Chi-restraints excluded: chain 6 residue 49 THR Chi-restraints excluded: chain 6 residue 71 THR Chi-restraints excluded: chain 6 residue 73 MET Chi-restraints excluded: chain 6 residue 86 ILE Chi-restraints excluded: chain 6 residue 105 ASN Chi-restraints excluded: chain 6 residue 165 VAL Chi-restraints excluded: chain 6 residue 219 ASN Chi-restraints excluded: chain 6 residue 229 VAL Chi-restraints excluded: chain 7 residue 82 LYS Chi-restraints excluded: chain 7 residue 105 ASN Chi-restraints excluded: chain 7 residue 165 VAL Chi-restraints excluded: chain 7 residue 177 PHE Chi-restraints excluded: chain 7 residue 191 GLN Chi-restraints excluded: chain 7 residue 245 VAL Chi-restraints excluded: chain 7 residue 254 MET Chi-restraints excluded: chain 8 residue 4 LEU Chi-restraints excluded: chain 8 residue 49 THR Chi-restraints excluded: chain 8 residue 73 MET Chi-restraints excluded: chain 8 residue 86 ILE Chi-restraints excluded: chain 8 residue 124 GLU Chi-restraints excluded: chain 8 residue 128 ILE Chi-restraints excluded: chain 8 residue 193 HIS Chi-restraints excluded: chain 8 residue 219 ASN Chi-restraints excluded: chain 9 residue 49 THR Chi-restraints excluded: chain 9 residue 73 MET Chi-restraints excluded: chain 9 residue 76 THR Chi-restraints excluded: chain 9 residue 79 ARG Chi-restraints excluded: chain 9 residue 86 ILE Chi-restraints excluded: chain 9 residue 234 GLU Chi-restraints excluded: chain 9 residue 254 MET Chi-restraints excluded: chain 9 residue 264 LEU Chi-restraints excluded: chain a residue 76 THR Chi-restraints excluded: chain a residue 86 ILE Chi-restraints excluded: chain a residue 105 ASN Chi-restraints excluded: chain a residue 219 ASN Chi-restraints excluded: chain b residue 49 THR Chi-restraints excluded: chain b residue 71 THR Chi-restraints excluded: chain b residue 73 MET Chi-restraints excluded: chain b residue 86 ILE Chi-restraints excluded: chain b residue 105 ASN Chi-restraints excluded: chain b residue 165 VAL Chi-restraints excluded: chain b residue 219 ASN Chi-restraints excluded: chain b residue 229 VAL Chi-restraints excluded: chain c residue 82 LYS Chi-restraints excluded: chain c residue 105 ASN Chi-restraints excluded: chain c residue 165 VAL Chi-restraints excluded: chain c residue 177 PHE Chi-restraints excluded: chain c residue 191 GLN Chi-restraints excluded: chain c residue 245 VAL Chi-restraints excluded: chain c residue 254 MET Chi-restraints excluded: chain d residue 4 LEU Chi-restraints excluded: chain d residue 49 THR Chi-restraints excluded: chain d residue 73 MET Chi-restraints excluded: chain d residue 86 ILE Chi-restraints excluded: chain d residue 124 GLU Chi-restraints excluded: chain d residue 128 ILE Chi-restraints excluded: chain d residue 193 HIS Chi-restraints excluded: chain d residue 219 ASN Chi-restraints excluded: chain e residue 49 THR Chi-restraints excluded: chain e residue 73 MET Chi-restraints excluded: chain e residue 76 THR Chi-restraints excluded: chain e residue 79 ARG Chi-restraints excluded: chain e residue 86 ILE Chi-restraints excluded: chain e residue 105 ASN Chi-restraints excluded: chain e residue 106 MET Chi-restraints excluded: chain e residue 234 GLU Chi-restraints excluded: chain e residue 254 MET Chi-restraints excluded: chain e residue 264 LEU Chi-restraints excluded: chain f residue 76 THR Chi-restraints excluded: chain f residue 86 ILE Chi-restraints excluded: chain f residue 105 ASN Chi-restraints excluded: chain f residue 219 ASN Chi-restraints excluded: chain g residue 49 THR Chi-restraints excluded: chain g residue 71 THR Chi-restraints excluded: chain g residue 73 MET Chi-restraints excluded: chain g residue 86 ILE Chi-restraints excluded: chain g residue 105 ASN Chi-restraints excluded: chain g residue 165 VAL Chi-restraints excluded: chain g residue 219 ASN Chi-restraints excluded: chain g residue 229 VAL Chi-restraints excluded: chain h residue 49 THR Chi-restraints excluded: chain h residue 82 LYS Chi-restraints excluded: chain h residue 105 ASN Chi-restraints excluded: chain h residue 165 VAL Chi-restraints excluded: chain h residue 177 PHE Chi-restraints excluded: chain h residue 191 GLN Chi-restraints excluded: chain h residue 245 VAL Chi-restraints excluded: chain h residue 254 MET Chi-restraints excluded: chain i residue 4 LEU Chi-restraints excluded: chain i residue 49 THR Chi-restraints excluded: chain i residue 73 MET Chi-restraints excluded: chain i residue 86 ILE Chi-restraints excluded: chain i residue 105 ASN Chi-restraints excluded: chain i residue 124 GLU Chi-restraints excluded: chain i residue 128 ILE Chi-restraints excluded: chain i residue 193 HIS Chi-restraints excluded: chain i residue 219 ASN Chi-restraints excluded: chain j residue 49 THR Chi-restraints excluded: chain j residue 73 MET Chi-restraints excluded: chain j residue 76 THR Chi-restraints excluded: chain j residue 79 ARG Chi-restraints excluded: chain j residue 86 ILE Chi-restraints excluded: chain j residue 234 GLU Chi-restraints excluded: chain j residue 254 MET Chi-restraints excluded: chain j residue 264 LEU Chi-restraints excluded: chain k residue 76 THR Chi-restraints excluded: chain k residue 86 ILE Chi-restraints excluded: chain k residue 105 ASN Chi-restraints excluded: chain k residue 219 ASN Chi-restraints excluded: chain l residue 49 THR Chi-restraints excluded: chain l residue 71 THR Chi-restraints excluded: chain l residue 73 MET Chi-restraints excluded: chain l residue 86 ILE Chi-restraints excluded: chain l residue 105 ASN Chi-restraints excluded: chain l residue 165 VAL Chi-restraints excluded: chain l residue 219 ASN Chi-restraints excluded: chain l residue 229 VAL Chi-restraints excluded: chain m residue 49 THR Chi-restraints excluded: chain m residue 82 LYS Chi-restraints excluded: chain m residue 105 ASN Chi-restraints excluded: chain m residue 165 VAL Chi-restraints excluded: chain m residue 177 PHE Chi-restraints excluded: chain m residue 191 GLN Chi-restraints excluded: chain m residue 245 VAL Chi-restraints excluded: chain m residue 254 MET Chi-restraints excluded: chain n residue 4 LEU Chi-restraints excluded: chain n residue 49 THR Chi-restraints excluded: chain n residue 73 MET Chi-restraints excluded: chain n residue 86 ILE Chi-restraints excluded: chain n residue 105 ASN Chi-restraints excluded: chain n residue 124 GLU Chi-restraints excluded: chain n residue 128 ILE Chi-restraints excluded: chain n residue 219 ASN Chi-restraints excluded: chain o residue 49 THR Chi-restraints excluded: chain o residue 73 MET Chi-restraints excluded: chain o residue 76 THR Chi-restraints excluded: chain o residue 79 ARG Chi-restraints excluded: chain o residue 86 ILE Chi-restraints excluded: chain o residue 105 ASN Chi-restraints excluded: chain o residue 106 MET Chi-restraints excluded: chain o residue 234 GLU Chi-restraints excluded: chain o residue 254 MET Chi-restraints excluded: chain o residue 264 LEU Chi-restraints excluded: chain p residue 76 THR Chi-restraints excluded: chain p residue 86 ILE Chi-restraints excluded: chain p residue 105 ASN Chi-restraints excluded: chain p residue 219 ASN Chi-restraints excluded: chain q residue 49 THR Chi-restraints excluded: chain q residue 71 THR Chi-restraints excluded: chain q residue 73 MET Chi-restraints excluded: chain q residue 86 ILE Chi-restraints excluded: chain q residue 105 ASN Chi-restraints excluded: chain q residue 165 VAL Chi-restraints excluded: chain q residue 219 ASN Chi-restraints excluded: chain q residue 229 VAL Chi-restraints excluded: chain r residue 49 THR Chi-restraints excluded: chain r residue 82 LYS Chi-restraints excluded: chain r residue 105 ASN Chi-restraints excluded: chain r residue 165 VAL Chi-restraints excluded: chain r residue 177 PHE Chi-restraints excluded: chain r residue 191 GLN Chi-restraints excluded: chain r residue 245 VAL Chi-restraints excluded: chain r residue 254 MET Chi-restraints excluded: chain s residue 4 LEU Chi-restraints excluded: chain s residue 49 THR Chi-restraints excluded: chain s residue 73 MET Chi-restraints excluded: chain s residue 86 ILE Chi-restraints excluded: chain s residue 105 ASN Chi-restraints excluded: chain s residue 124 GLU Chi-restraints excluded: chain s residue 128 ILE Chi-restraints excluded: chain s residue 193 HIS Chi-restraints excluded: chain s residue 219 ASN Chi-restraints excluded: chain t residue 49 THR Chi-restraints excluded: chain t residue 73 MET Chi-restraints excluded: chain t residue 76 THR Chi-restraints excluded: chain t residue 79 ARG Chi-restraints excluded: chain t residue 86 ILE Chi-restraints excluded: chain t residue 234 GLU Chi-restraints excluded: chain t residue 254 MET Chi-restraints excluded: chain t residue 264 LEU Chi-restraints excluded: chain u residue 76 THR Chi-restraints excluded: chain u residue 86 ILE Chi-restraints excluded: chain u residue 105 ASN Chi-restraints excluded: chain u residue 219 ASN Chi-restraints excluded: chain v residue 49 THR Chi-restraints excluded: chain v residue 71 THR Chi-restraints excluded: chain v residue 73 MET Chi-restraints excluded: chain v residue 86 ILE Chi-restraints excluded: chain v residue 105 ASN Chi-restraints excluded: chain v residue 165 VAL Chi-restraints excluded: chain v residue 219 ASN Chi-restraints excluded: chain v residue 229 VAL Chi-restraints excluded: chain w residue 82 LYS Chi-restraints excluded: chain w residue 105 ASN Chi-restraints excluded: chain w residue 165 VAL Chi-restraints excluded: chain w residue 177 PHE Chi-restraints excluded: chain w residue 191 GLN Chi-restraints excluded: chain w residue 245 VAL Chi-restraints excluded: chain w residue 254 MET Chi-restraints excluded: chain x residue 4 LEU Chi-restraints excluded: chain x residue 49 THR Chi-restraints excluded: chain x residue 73 MET Chi-restraints excluded: chain x residue 86 ILE Chi-restraints excluded: chain x residue 124 GLU Chi-restraints excluded: chain x residue 128 ILE Chi-restraints excluded: chain x residue 219 ASN Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1455 optimal weight: 9.9990 chunk 170 optimal weight: 30.0000 chunk 859 optimal weight: 2.9990 chunk 1102 optimal weight: 5.9990 chunk 854 optimal weight: 2.9990 chunk 1270 optimal weight: 6.9990 chunk 842 optimal weight: 5.9990 chunk 1503 optimal weight: 8.9990 chunk 940 optimal weight: 8.9990 chunk 916 optimal weight: 5.9990 chunk 694 optimal weight: 30.0000 overall best weight: 4.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 105 ASN ** B 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 105 ASN D 270 HIS ** E 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 105 ASN ** F 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 105 ASN ** G 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 105 ASN ** H 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 105 ASN I 270 HIS J 105 ASN ** J 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 105 ASN ** K 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 105 ASN ** L 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 105 ASN ** M 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 105 ASN N 270 HIS O 105 ASN ** O 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 105 ASN ** Q 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 105 ASN ** R 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 105 ASN S 270 HIS ** T 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 105 ASN ** U 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 105 ASN ** V 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 105 ASN ** W 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 270 HIS Y 105 ASN ** Y 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 105 ASN ** Z 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0 105 ASN ** 0 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1 105 ASN ** 1 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 2 105 ASN 2 270 HIS 3 105 ASN ** 3 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4 105 ASN ** 4 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5 105 ASN ** 5 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 6 105 ASN ** 6 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 7 105 ASN 7 270 HIS 8 193 HIS ** 8 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 105 ASN ** a 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 105 ASN ** b 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 105 ASN c 270 HIS d 193 HIS ** d 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 105 ASN ** e 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 105 ASN ** f 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 105 ASN ** g 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 105 ASN h 270 HIS i 105 ASN ** i 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 105 ASN ** k 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 105 ASN ** l 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 105 ASN m 270 HIS n 105 ASN ** n 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 105 ASN ** o 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p 105 ASN ** p 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 105 ASN ** q 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 105 ASN r 270 HIS s 105 ASN ** s 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 105 ASN ** u 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 105 ASN ** v 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** w 105 ASN w 270 HIS ** x 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 62 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8202 moved from start: 0.2314 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.046 124920 Z= 0.289 Angle : 0.632 7.045 169560 Z= 0.333 Chirality : 0.042 0.126 19080 Planarity : 0.004 0.038 22140 Dihedral : 5.150 29.236 17580 Min Nonbonded Distance : 2.237 Molprobity Statistics. All-atom Clashscore : 10.82 Ramachandran Plot: Outliers : 0.00 % Allowed : 12.68 % Favored : 87.32 % Rotamer: Outliers : 4.62 % Allowed : 19.66 % Favored : 75.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.28 (0.07), residues: 15660 helix: 2.24 (0.07), residues: 4980 sheet: -1.95 (0.08), residues: 3540 loop : -2.62 (0.07), residues: 7140 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP s 95 HIS 0.004 0.001 HIS 9 6 PHE 0.014 0.002 PHE e 91 TYR 0.014 0.002 TYR x 52 ARG 0.007 0.000 ARG C 28 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31320 Ramachandran restraints generated. 15660 Oldfield, 0 Emsley, 15660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31320 Ramachandran restraints generated. 15660 Oldfield, 0 Emsley, 15660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3265 residues out of total 12900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 576 poor density : 2689 time to evaluate : 10.073 Fit side-chains REVERT: A 79 ARG cc_start: 0.8044 (OUTLIER) cc_final: 0.7332 (ptt180) REVERT: A 102 ARG cc_start: 0.8127 (ttp80) cc_final: 0.7744 (ttp-110) REVERT: A 203 GLU cc_start: 0.8032 (tt0) cc_final: 0.7700 (tt0) REVERT: B 40 TYR cc_start: 0.8656 (t80) cc_final: 0.8136 (t80) REVERT: B 106 MET cc_start: 0.6778 (mmp) cc_final: 0.6240 (mmp) REVERT: B 124 GLU cc_start: 0.7614 (tp30) cc_final: 0.7180 (tp30) REVERT: D 102 ARG cc_start: 0.8041 (ttp80) cc_final: 0.7556 (ttp-170) REVERT: D 177 PHE cc_start: 0.7893 (OUTLIER) cc_final: 0.7585 (p90) REVERT: E 254 MET cc_start: 0.8981 (ttp) cc_final: 0.8714 (ttp) REVERT: F 79 ARG cc_start: 0.8044 (OUTLIER) cc_final: 0.7331 (ptt180) REVERT: G 40 TYR cc_start: 0.8658 (t80) cc_final: 0.8136 (t80) REVERT: G 106 MET cc_start: 0.6783 (mmp) cc_final: 0.6245 (mmp) REVERT: G 124 GLU cc_start: 0.7615 (tp30) cc_final: 0.7178 (tp30) REVERT: I 102 ARG cc_start: 0.8040 (ttp80) cc_final: 0.7556 (ttp-170) REVERT: I 177 PHE cc_start: 0.7895 (OUTLIER) cc_final: 0.7586 (p90) REVERT: J 254 MET cc_start: 0.8979 (ttp) cc_final: 0.8711 (ttp) REVERT: K 79 ARG cc_start: 0.8046 (OUTLIER) cc_final: 0.7332 (ptt180) REVERT: L 40 TYR cc_start: 0.8656 (t80) cc_final: 0.8137 (t80) REVERT: L 106 MET cc_start: 0.6783 (mmp) cc_final: 0.6245 (mmp) REVERT: L 124 GLU cc_start: 0.7617 (tp30) cc_final: 0.7180 (tp30) REVERT: N 102 ARG cc_start: 0.8039 (ttp80) cc_final: 0.7554 (ttp-170) REVERT: N 177 PHE cc_start: 0.7893 (OUTLIER) cc_final: 0.7584 (p90) REVERT: O 254 MET cc_start: 0.8980 (ttp) cc_final: 0.8710 (ttp) REVERT: P 79 ARG cc_start: 0.8048 (OUTLIER) cc_final: 0.7333 (ptt180) REVERT: P 102 ARG cc_start: 0.8125 (ttp80) cc_final: 0.7741 (ttp-110) REVERT: P 203 GLU cc_start: 0.8039 (tt0) cc_final: 0.7713 (tt0) REVERT: Q 40 TYR cc_start: 0.8658 (t80) cc_final: 0.8141 (t80) REVERT: Q 106 MET cc_start: 0.6784 (mmp) cc_final: 0.6245 (mmp) REVERT: Q 124 GLU cc_start: 0.7616 (tp30) cc_final: 0.7180 (tp30) REVERT: S 102 ARG cc_start: 0.8041 (ttp80) cc_final: 0.7554 (ttp-170) REVERT: S 177 PHE cc_start: 0.7893 (OUTLIER) cc_final: 0.7586 (p90) REVERT: T 254 MET cc_start: 0.8976 (ttp) cc_final: 0.8709 (ttp) REVERT: U 79 ARG cc_start: 0.8047 (OUTLIER) cc_final: 0.7332 (ptt180) REVERT: V 40 TYR cc_start: 0.8659 (t80) cc_final: 0.8142 (t80) REVERT: V 106 MET cc_start: 0.6783 (mmp) cc_final: 0.6244 (mmp) REVERT: V 124 GLU cc_start: 0.7615 (tp30) cc_final: 0.7181 (tp30) REVERT: X 102 ARG cc_start: 0.8130 (ttp80) cc_final: 0.7594 (ttp-170) REVERT: X 177 PHE cc_start: 0.7893 (OUTLIER) cc_final: 0.7586 (p90) REVERT: Y 254 MET cc_start: 0.8978 (ttp) cc_final: 0.8708 (ttp) REVERT: Z 79 ARG cc_start: 0.8044 (OUTLIER) cc_final: 0.7331 (ptt180) REVERT: 0 40 TYR cc_start: 0.8658 (t80) cc_final: 0.8138 (t80) REVERT: 0 106 MET cc_start: 0.6783 (mmp) cc_final: 0.6244 (mmp) REVERT: 0 124 GLU cc_start: 0.7616 (tp30) cc_final: 0.7179 (tp30) REVERT: 2 102 ARG cc_start: 0.8039 (ttp80) cc_final: 0.7554 (ttp-170) REVERT: 2 177 PHE cc_start: 0.7893 (OUTLIER) cc_final: 0.7584 (p90) REVERT: 3 254 MET cc_start: 0.8980 (ttp) cc_final: 0.8710 (ttp) REVERT: 4 79 ARG cc_start: 0.8044 (OUTLIER) cc_final: 0.7329 (ptt180) REVERT: 5 40 TYR cc_start: 0.8659 (t80) cc_final: 0.8139 (t80) REVERT: 5 106 MET cc_start: 0.6784 (mmp) cc_final: 0.6244 (mmp) REVERT: 5 124 GLU cc_start: 0.7615 (tp30) cc_final: 0.7178 (tp30) REVERT: 7 102 ARG cc_start: 0.8041 (ttp80) cc_final: 0.7556 (ttp-170) REVERT: 7 177 PHE cc_start: 0.7894 (OUTLIER) cc_final: 0.7586 (p90) REVERT: 8 193 HIS cc_start: 0.8353 (OUTLIER) cc_final: 0.8068 (t-90) REVERT: 8 254 MET cc_start: 0.8977 (ttp) cc_final: 0.8710 (ttp) REVERT: 9 79 ARG cc_start: 0.8043 (OUTLIER) cc_final: 0.7331 (ptt180) REVERT: 9 102 ARG cc_start: 0.8126 (ttp80) cc_final: 0.7741 (ttp-110) REVERT: 9 203 GLU cc_start: 0.8033 (tt0) cc_final: 0.7702 (tt0) REVERT: a 40 TYR cc_start: 0.8657 (t80) cc_final: 0.8135 (t80) REVERT: a 106 MET cc_start: 0.6779 (mmp) cc_final: 0.6241 (mmp) REVERT: a 124 GLU cc_start: 0.7616 (tp30) cc_final: 0.7182 (tp30) REVERT: c 102 ARG cc_start: 0.8042 (ttp80) cc_final: 0.7556 (ttp-170) REVERT: c 177 PHE cc_start: 0.7892 (OUTLIER) cc_final: 0.7584 (p90) REVERT: d 193 HIS cc_start: 0.8350 (OUTLIER) cc_final: 0.8066 (t-90) REVERT: d 254 MET cc_start: 0.8981 (ttp) cc_final: 0.8713 (ttp) REVERT: e 79 ARG cc_start: 0.8045 (OUTLIER) cc_final: 0.7332 (ptt180) REVERT: f 40 TYR cc_start: 0.8656 (t80) cc_final: 0.8136 (t80) REVERT: f 106 MET cc_start: 0.6783 (mmp) cc_final: 0.6243 (mmp) REVERT: f 124 GLU cc_start: 0.7617 (tp30) cc_final: 0.7180 (tp30) REVERT: h 102 ARG cc_start: 0.8039 (ttp80) cc_final: 0.7554 (ttp-170) REVERT: h 177 PHE cc_start: 0.7893 (OUTLIER) cc_final: 0.7585 (p90) REVERT: i 254 MET cc_start: 0.8980 (ttp) cc_final: 0.8710 (ttp) REVERT: j 79 ARG cc_start: 0.8047 (OUTLIER) cc_final: 0.7332 (ptt180) REVERT: j 102 ARG cc_start: 0.8125 (ttp80) cc_final: 0.7742 (ttp-110) REVERT: j 203 GLU cc_start: 0.8038 (tt0) cc_final: 0.7712 (tt0) REVERT: k 40 TYR cc_start: 0.8658 (t80) cc_final: 0.8141 (t80) REVERT: k 106 MET cc_start: 0.6784 (mmp) cc_final: 0.6245 (mmp) REVERT: k 124 GLU cc_start: 0.7615 (tp30) cc_final: 0.7180 (tp30) REVERT: m 102 ARG cc_start: 0.8039 (ttp80) cc_final: 0.7553 (ttp-170) REVERT: m 177 PHE cc_start: 0.7892 (OUTLIER) cc_final: 0.7585 (p90) REVERT: n 254 MET cc_start: 0.8979 (ttp) cc_final: 0.8709 (ttp) REVERT: o 79 ARG cc_start: 0.8044 (OUTLIER) cc_final: 0.7332 (ptt180) REVERT: o 203 GLU cc_start: 0.8029 (tt0) cc_final: 0.7699 (tt0) REVERT: p 40 TYR cc_start: 0.8657 (t80) cc_final: 0.8133 (t80) REVERT: p 106 MET cc_start: 0.6780 (mmp) cc_final: 0.6241 (mmp) REVERT: p 124 GLU cc_start: 0.7615 (tp30) cc_final: 0.7182 (tp30) REVERT: r 102 ARG cc_start: 0.8040 (ttp80) cc_final: 0.7555 (ttp-170) REVERT: r 177 PHE cc_start: 0.7893 (OUTLIER) cc_final: 0.7584 (p90) REVERT: s 254 MET cc_start: 0.8984 (ttp) cc_final: 0.8714 (ttp) REVERT: t 79 ARG cc_start: 0.8043 (OUTLIER) cc_final: 0.7329 (ptt180) REVERT: t 102 ARG cc_start: 0.8125 (ttp80) cc_final: 0.7741 (ttp-110) REVERT: t 203 GLU cc_start: 0.8040 (tt0) cc_final: 0.7713 (tt0) REVERT: u 40 TYR cc_start: 0.8658 (t80) cc_final: 0.8135 (t80) REVERT: u 106 MET cc_start: 0.6784 (mmp) cc_final: 0.6245 (mmp) REVERT: u 124 GLU cc_start: 0.7614 (tp30) cc_final: 0.7176 (tp30) REVERT: w 102 ARG cc_start: 0.8041 (ttp80) cc_final: 0.7555 (ttp-170) REVERT: w 177 PHE cc_start: 0.7894 (OUTLIER) cc_final: 0.7586 (p90) REVERT: x 254 MET cc_start: 0.8977 (ttp) cc_final: 0.8710 (ttp) outliers start: 576 outliers final: 478 residues processed: 3002 average time/residue: 0.9372 time to fit residues: 4991.7630 Evaluate side-chains 3233 residues out of total 12900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 504 poor density : 2729 time to evaluate : 11.746 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 73 MET Chi-restraints excluded: chain A residue 76 THR Chi-restraints excluded: chain A residue 79 ARG Chi-restraints excluded: chain A residue 86 ILE Chi-restraints excluded: chain A residue 234 GLU Chi-restraints excluded: chain A residue 254 MET Chi-restraints excluded: chain A residue 264 LEU Chi-restraints excluded: chain B residue 47 VAL Chi-restraints excluded: chain B residue 73 MET Chi-restraints excluded: chain B residue 76 THR Chi-restraints excluded: chain B residue 86 ILE Chi-restraints excluded: chain B residue 95 TRP Chi-restraints excluded: chain B residue 105 ASN Chi-restraints excluded: chain B residue 165 VAL Chi-restraints excluded: chain B residue 219 ASN Chi-restraints excluded: chain B residue 229 VAL Chi-restraints excluded: chain C residue 49 THR Chi-restraints excluded: chain C residue 71 THR Chi-restraints excluded: chain C residue 73 MET Chi-restraints excluded: chain C residue 86 ILE Chi-restraints excluded: chain C residue 165 VAL Chi-restraints excluded: chain C residue 219 ASN Chi-restraints excluded: chain D residue 49 THR Chi-restraints excluded: chain D residue 82 LYS Chi-restraints excluded: chain D residue 105 ASN Chi-restraints excluded: chain D residue 165 VAL Chi-restraints excluded: chain D residue 177 PHE Chi-restraints excluded: chain D residue 191 GLN Chi-restraints excluded: chain D residue 218 SER Chi-restraints excluded: chain D residue 219 ASN Chi-restraints excluded: chain D residue 245 VAL Chi-restraints excluded: chain D residue 254 MET Chi-restraints excluded: chain E residue 4 LEU Chi-restraints excluded: chain E residue 49 THR Chi-restraints excluded: chain E residue 73 MET Chi-restraints excluded: chain E residue 86 ILE Chi-restraints excluded: chain E residue 124 GLU Chi-restraints excluded: chain E residue 128 ILE Chi-restraints excluded: chain E residue 219 ASN Chi-restraints excluded: chain F residue 73 MET Chi-restraints excluded: chain F residue 76 THR Chi-restraints excluded: chain F residue 79 ARG Chi-restraints excluded: chain F residue 86 ILE Chi-restraints excluded: chain F residue 95 TRP Chi-restraints excluded: chain F residue 105 ASN Chi-restraints excluded: chain F residue 106 MET Chi-restraints excluded: chain F residue 234 GLU Chi-restraints excluded: chain F residue 254 MET Chi-restraints excluded: chain F residue 264 LEU Chi-restraints excluded: chain G residue 73 MET Chi-restraints excluded: chain G residue 76 THR Chi-restraints excluded: chain G residue 86 ILE Chi-restraints excluded: chain G residue 95 TRP Chi-restraints excluded: chain G residue 105 ASN Chi-restraints excluded: chain G residue 165 VAL Chi-restraints excluded: chain G residue 219 ASN Chi-restraints excluded: chain G residue 229 VAL Chi-restraints excluded: chain H residue 49 THR Chi-restraints excluded: chain H residue 71 THR Chi-restraints excluded: chain H residue 73 MET Chi-restraints excluded: chain H residue 86 ILE Chi-restraints excluded: chain H residue 105 ASN Chi-restraints excluded: chain H residue 165 VAL Chi-restraints excluded: chain H residue 219 ASN Chi-restraints excluded: chain I residue 49 THR Chi-restraints excluded: chain I residue 82 LYS Chi-restraints excluded: chain I residue 105 ASN Chi-restraints excluded: chain I residue 165 VAL Chi-restraints excluded: chain I residue 177 PHE Chi-restraints excluded: chain I residue 191 GLN Chi-restraints excluded: chain I residue 218 SER Chi-restraints excluded: chain I residue 219 ASN Chi-restraints excluded: chain I residue 245 VAL Chi-restraints excluded: chain I residue 254 MET Chi-restraints excluded: chain J residue 4 LEU Chi-restraints excluded: chain J residue 49 THR Chi-restraints excluded: chain J residue 73 MET Chi-restraints excluded: chain J residue 86 ILE Chi-restraints excluded: chain J residue 105 ASN Chi-restraints excluded: chain J residue 106 MET Chi-restraints excluded: chain J residue 124 GLU Chi-restraints excluded: chain J residue 128 ILE Chi-restraints excluded: chain J residue 219 ASN Chi-restraints excluded: chain K residue 73 MET Chi-restraints excluded: chain K residue 76 THR Chi-restraints excluded: chain K residue 79 ARG Chi-restraints excluded: chain K residue 86 ILE Chi-restraints excluded: chain K residue 95 TRP Chi-restraints excluded: chain K residue 105 ASN Chi-restraints excluded: chain K residue 106 MET Chi-restraints excluded: chain K residue 234 GLU Chi-restraints excluded: chain K residue 254 MET Chi-restraints excluded: chain K residue 264 LEU Chi-restraints excluded: chain L residue 73 MET Chi-restraints excluded: chain L residue 76 THR Chi-restraints excluded: chain L residue 86 ILE Chi-restraints excluded: chain L residue 95 TRP Chi-restraints excluded: chain L residue 105 ASN Chi-restraints excluded: chain L residue 165 VAL Chi-restraints excluded: chain L residue 219 ASN Chi-restraints excluded: chain L residue 229 VAL Chi-restraints excluded: chain M residue 49 THR Chi-restraints excluded: chain M residue 71 THR Chi-restraints excluded: chain M residue 73 MET Chi-restraints excluded: chain M residue 86 ILE Chi-restraints excluded: chain M residue 105 ASN Chi-restraints excluded: chain M residue 165 VAL Chi-restraints excluded: chain M residue 219 ASN Chi-restraints excluded: chain N residue 49 THR Chi-restraints excluded: chain N residue 82 LYS Chi-restraints excluded: chain N residue 105 ASN Chi-restraints excluded: chain N residue 165 VAL Chi-restraints excluded: chain N residue 177 PHE Chi-restraints excluded: chain N residue 191 GLN Chi-restraints excluded: chain N residue 218 SER Chi-restraints excluded: chain N residue 219 ASN Chi-restraints excluded: chain N residue 245 VAL Chi-restraints excluded: chain N residue 254 MET Chi-restraints excluded: chain O residue 4 LEU Chi-restraints excluded: chain O residue 49 THR Chi-restraints excluded: chain O residue 73 MET Chi-restraints excluded: chain O residue 86 ILE Chi-restraints excluded: chain O residue 105 ASN Chi-restraints excluded: chain O residue 106 MET Chi-restraints excluded: chain O residue 124 GLU Chi-restraints excluded: chain O residue 128 ILE Chi-restraints excluded: chain O residue 219 ASN Chi-restraints excluded: chain P residue 73 MET Chi-restraints excluded: chain P residue 76 THR Chi-restraints excluded: chain P residue 79 ARG Chi-restraints excluded: chain P residue 86 ILE Chi-restraints excluded: chain P residue 234 GLU Chi-restraints excluded: chain P residue 254 MET Chi-restraints excluded: chain P residue 264 LEU Chi-restraints excluded: chain Q residue 73 MET Chi-restraints excluded: chain Q residue 76 THR Chi-restraints excluded: chain Q residue 86 ILE Chi-restraints excluded: chain Q residue 95 TRP Chi-restraints excluded: chain Q residue 105 ASN Chi-restraints excluded: chain Q residue 165 VAL Chi-restraints excluded: chain Q residue 219 ASN Chi-restraints excluded: chain Q residue 229 VAL Chi-restraints excluded: chain R residue 49 THR Chi-restraints excluded: chain R residue 71 THR Chi-restraints excluded: chain R residue 73 MET Chi-restraints excluded: chain R residue 86 ILE Chi-restraints excluded: chain R residue 105 ASN Chi-restraints excluded: chain R residue 165 VAL Chi-restraints excluded: chain R residue 219 ASN Chi-restraints excluded: chain S residue 49 THR Chi-restraints excluded: chain S residue 82 LYS Chi-restraints excluded: chain S residue 105 ASN Chi-restraints excluded: chain S residue 165 VAL Chi-restraints excluded: chain S residue 177 PHE Chi-restraints excluded: chain S residue 191 GLN Chi-restraints excluded: chain S residue 218 SER Chi-restraints excluded: chain S residue 219 ASN Chi-restraints excluded: chain S residue 245 VAL Chi-restraints excluded: chain S residue 254 MET Chi-restraints excluded: chain T residue 4 LEU Chi-restraints excluded: chain T residue 49 THR Chi-restraints excluded: chain T residue 73 MET Chi-restraints excluded: chain T residue 86 ILE Chi-restraints excluded: chain T residue 124 GLU Chi-restraints excluded: chain T residue 128 ILE Chi-restraints excluded: chain T residue 219 ASN Chi-restraints excluded: chain U residue 73 MET Chi-restraints excluded: chain U residue 76 THR Chi-restraints excluded: chain U residue 79 ARG Chi-restraints excluded: chain U residue 86 ILE Chi-restraints excluded: chain U residue 95 TRP Chi-restraints excluded: chain U residue 105 ASN Chi-restraints excluded: chain U residue 106 MET Chi-restraints excluded: chain U residue 234 GLU Chi-restraints excluded: chain U residue 254 MET Chi-restraints excluded: chain U residue 264 LEU Chi-restraints excluded: chain V residue 73 MET Chi-restraints excluded: chain V residue 76 THR Chi-restraints excluded: chain V residue 86 ILE Chi-restraints excluded: chain V residue 95 TRP Chi-restraints excluded: chain V residue 105 ASN Chi-restraints excluded: chain V residue 165 VAL Chi-restraints excluded: chain V residue 219 ASN Chi-restraints excluded: chain V residue 229 VAL Chi-restraints excluded: chain W residue 49 THR Chi-restraints excluded: chain W residue 71 THR Chi-restraints excluded: chain W residue 73 MET Chi-restraints excluded: chain W residue 86 ILE Chi-restraints excluded: chain W residue 105 ASN Chi-restraints excluded: chain W residue 165 VAL Chi-restraints excluded: chain W residue 219 ASN Chi-restraints excluded: chain X residue 49 THR Chi-restraints excluded: chain X residue 82 LYS Chi-restraints excluded: chain X residue 165 VAL Chi-restraints excluded: chain X residue 177 PHE Chi-restraints excluded: chain X residue 191 GLN Chi-restraints excluded: chain X residue 218 SER Chi-restraints excluded: chain X residue 219 ASN Chi-restraints excluded: chain X residue 245 VAL Chi-restraints excluded: chain X residue 254 MET Chi-restraints excluded: chain Y residue 4 LEU Chi-restraints excluded: chain Y residue 49 THR Chi-restraints excluded: chain Y residue 73 MET Chi-restraints excluded: chain Y residue 86 ILE Chi-restraints excluded: chain Y residue 105 ASN Chi-restraints excluded: chain Y residue 106 MET Chi-restraints excluded: chain Y residue 124 GLU Chi-restraints excluded: chain Y residue 128 ILE Chi-restraints excluded: chain Y residue 219 ASN Chi-restraints excluded: chain Z residue 73 MET Chi-restraints excluded: chain Z residue 76 THR Chi-restraints excluded: chain Z residue 79 ARG Chi-restraints excluded: chain Z residue 86 ILE Chi-restraints excluded: chain Z residue 95 TRP Chi-restraints excluded: chain Z residue 105 ASN Chi-restraints excluded: chain Z residue 106 MET Chi-restraints excluded: chain Z residue 234 GLU Chi-restraints excluded: chain Z residue 254 MET Chi-restraints excluded: chain Z residue 264 LEU Chi-restraints excluded: chain 0 residue 73 MET Chi-restraints excluded: chain 0 residue 76 THR Chi-restraints excluded: chain 0 residue 86 ILE Chi-restraints excluded: chain 0 residue 95 TRP Chi-restraints excluded: chain 0 residue 105 ASN Chi-restraints excluded: chain 0 residue 165 VAL Chi-restraints excluded: chain 0 residue 219 ASN Chi-restraints excluded: chain 0 residue 229 VAL Chi-restraints excluded: chain 1 residue 49 THR Chi-restraints excluded: chain 1 residue 71 THR Chi-restraints excluded: chain 1 residue 73 MET Chi-restraints excluded: chain 1 residue 86 ILE Chi-restraints excluded: chain 1 residue 105 ASN Chi-restraints excluded: chain 1 residue 165 VAL Chi-restraints excluded: chain 1 residue 219 ASN Chi-restraints excluded: chain 2 residue 49 THR Chi-restraints excluded: chain 2 residue 82 LYS Chi-restraints excluded: chain 2 residue 105 ASN Chi-restraints excluded: chain 2 residue 165 VAL Chi-restraints excluded: chain 2 residue 177 PHE Chi-restraints excluded: chain 2 residue 191 GLN Chi-restraints excluded: chain 2 residue 218 SER Chi-restraints excluded: chain 2 residue 219 ASN Chi-restraints excluded: chain 2 residue 245 VAL Chi-restraints excluded: chain 2 residue 254 MET Chi-restraints excluded: chain 3 residue 4 LEU Chi-restraints excluded: chain 3 residue 49 THR Chi-restraints excluded: chain 3 residue 73 MET Chi-restraints excluded: chain 3 residue 86 ILE Chi-restraints excluded: chain 3 residue 105 ASN Chi-restraints excluded: chain 3 residue 106 MET Chi-restraints excluded: chain 3 residue 124 GLU Chi-restraints excluded: chain 3 residue 128 ILE Chi-restraints excluded: chain 3 residue 219 ASN Chi-restraints excluded: chain 4 residue 73 MET Chi-restraints excluded: chain 4 residue 76 THR Chi-restraints excluded: chain 4 residue 79 ARG Chi-restraints excluded: chain 4 residue 86 ILE Chi-restraints excluded: chain 4 residue 95 TRP Chi-restraints excluded: chain 4 residue 105 ASN Chi-restraints excluded: chain 4 residue 106 MET Chi-restraints excluded: chain 4 residue 234 GLU Chi-restraints excluded: chain 4 residue 254 MET Chi-restraints excluded: chain 4 residue 264 LEU Chi-restraints excluded: chain 5 residue 73 MET Chi-restraints excluded: chain 5 residue 76 THR Chi-restraints excluded: chain 5 residue 86 ILE Chi-restraints excluded: chain 5 residue 95 TRP Chi-restraints excluded: chain 5 residue 105 ASN Chi-restraints excluded: chain 5 residue 165 VAL Chi-restraints excluded: chain 5 residue 219 ASN Chi-restraints excluded: chain 5 residue 229 VAL Chi-restraints excluded: chain 6 residue 49 THR Chi-restraints excluded: chain 6 residue 71 THR Chi-restraints excluded: chain 6 residue 73 MET Chi-restraints excluded: chain 6 residue 86 ILE Chi-restraints excluded: chain 6 residue 105 ASN Chi-restraints excluded: chain 6 residue 165 VAL Chi-restraints excluded: chain 6 residue 219 ASN Chi-restraints excluded: chain 7 residue 49 THR Chi-restraints excluded: chain 7 residue 82 LYS Chi-restraints excluded: chain 7 residue 105 ASN Chi-restraints excluded: chain 7 residue 165 VAL Chi-restraints excluded: chain 7 residue 177 PHE Chi-restraints excluded: chain 7 residue 191 GLN Chi-restraints excluded: chain 7 residue 218 SER Chi-restraints excluded: chain 7 residue 219 ASN Chi-restraints excluded: chain 7 residue 245 VAL Chi-restraints excluded: chain 7 residue 254 MET Chi-restraints excluded: chain 8 residue 4 LEU Chi-restraints excluded: chain 8 residue 49 THR Chi-restraints excluded: chain 8 residue 73 MET Chi-restraints excluded: chain 8 residue 86 ILE Chi-restraints excluded: chain 8 residue 124 GLU Chi-restraints excluded: chain 8 residue 128 ILE Chi-restraints excluded: chain 8 residue 193 HIS Chi-restraints excluded: chain 8 residue 219 ASN Chi-restraints excluded: chain 9 residue 73 MET Chi-restraints excluded: chain 9 residue 76 THR Chi-restraints excluded: chain 9 residue 79 ARG Chi-restraints excluded: chain 9 residue 86 ILE Chi-restraints excluded: chain 9 residue 234 GLU Chi-restraints excluded: chain 9 residue 254 MET Chi-restraints excluded: chain 9 residue 264 LEU Chi-restraints excluded: chain a residue 73 MET Chi-restraints excluded: chain a residue 76 THR Chi-restraints excluded: chain a residue 86 ILE Chi-restraints excluded: chain a residue 95 TRP Chi-restraints excluded: chain a residue 105 ASN Chi-restraints excluded: chain a residue 165 VAL Chi-restraints excluded: chain a residue 219 ASN Chi-restraints excluded: chain a residue 229 VAL Chi-restraints excluded: chain b residue 49 THR Chi-restraints excluded: chain b residue 71 THR Chi-restraints excluded: chain b residue 73 MET Chi-restraints excluded: chain b residue 86 ILE Chi-restraints excluded: chain b residue 105 ASN Chi-restraints excluded: chain b residue 165 VAL Chi-restraints excluded: chain b residue 219 ASN Chi-restraints excluded: chain c residue 49 THR Chi-restraints excluded: chain c residue 82 LYS Chi-restraints excluded: chain c residue 105 ASN Chi-restraints excluded: chain c residue 165 VAL Chi-restraints excluded: chain c residue 177 PHE Chi-restraints excluded: chain c residue 191 GLN Chi-restraints excluded: chain c residue 218 SER Chi-restraints excluded: chain c residue 219 ASN Chi-restraints excluded: chain c residue 245 VAL Chi-restraints excluded: chain c residue 254 MET Chi-restraints excluded: chain d residue 4 LEU Chi-restraints excluded: chain d residue 49 THR Chi-restraints excluded: chain d residue 73 MET Chi-restraints excluded: chain d residue 86 ILE Chi-restraints excluded: chain d residue 124 GLU Chi-restraints excluded: chain d residue 128 ILE Chi-restraints excluded: chain d residue 193 HIS Chi-restraints excluded: chain d residue 219 ASN Chi-restraints excluded: chain e residue 73 MET Chi-restraints excluded: chain e residue 76 THR Chi-restraints excluded: chain e residue 79 ARG Chi-restraints excluded: chain e residue 86 ILE Chi-restraints excluded: chain e residue 95 TRP Chi-restraints excluded: chain e residue 105 ASN Chi-restraints excluded: chain e residue 106 MET Chi-restraints excluded: chain e residue 234 GLU Chi-restraints excluded: chain e residue 254 MET Chi-restraints excluded: chain e residue 264 LEU Chi-restraints excluded: chain f residue 73 MET Chi-restraints excluded: chain f residue 76 THR Chi-restraints excluded: chain f residue 86 ILE Chi-restraints excluded: chain f residue 95 TRP Chi-restraints excluded: chain f residue 105 ASN Chi-restraints excluded: chain f residue 165 VAL Chi-restraints excluded: chain f residue 219 ASN Chi-restraints excluded: chain f residue 229 VAL Chi-restraints excluded: chain g residue 49 THR Chi-restraints excluded: chain g residue 71 THR Chi-restraints excluded: chain g residue 73 MET Chi-restraints excluded: chain g residue 86 ILE Chi-restraints excluded: chain g residue 105 ASN Chi-restraints excluded: chain g residue 165 VAL Chi-restraints excluded: chain g residue 219 ASN Chi-restraints excluded: chain h residue 49 THR Chi-restraints excluded: chain h residue 82 LYS Chi-restraints excluded: chain h residue 105 ASN Chi-restraints excluded: chain h residue 165 VAL Chi-restraints excluded: chain h residue 177 PHE Chi-restraints excluded: chain h residue 191 GLN Chi-restraints excluded: chain h residue 218 SER Chi-restraints excluded: chain h residue 219 ASN Chi-restraints excluded: chain h residue 245 VAL Chi-restraints excluded: chain h residue 254 MET Chi-restraints excluded: chain i residue 4 LEU Chi-restraints excluded: chain i residue 49 THR Chi-restraints excluded: chain i residue 73 MET Chi-restraints excluded: chain i residue 86 ILE Chi-restraints excluded: chain i residue 105 ASN Chi-restraints excluded: chain i residue 106 MET Chi-restraints excluded: chain i residue 124 GLU Chi-restraints excluded: chain i residue 128 ILE Chi-restraints excluded: chain i residue 219 ASN Chi-restraints excluded: chain j residue 73 MET Chi-restraints excluded: chain j residue 76 THR Chi-restraints excluded: chain j residue 79 ARG Chi-restraints excluded: chain j residue 86 ILE Chi-restraints excluded: chain j residue 234 GLU Chi-restraints excluded: chain j residue 254 MET Chi-restraints excluded: chain j residue 264 LEU Chi-restraints excluded: chain k residue 73 MET Chi-restraints excluded: chain k residue 76 THR Chi-restraints excluded: chain k residue 86 ILE Chi-restraints excluded: chain k residue 95 TRP Chi-restraints excluded: chain k residue 105 ASN Chi-restraints excluded: chain k residue 165 VAL Chi-restraints excluded: chain k residue 219 ASN Chi-restraints excluded: chain k residue 229 VAL Chi-restraints excluded: chain l residue 49 THR Chi-restraints excluded: chain l residue 71 THR Chi-restraints excluded: chain l residue 73 MET Chi-restraints excluded: chain l residue 86 ILE Chi-restraints excluded: chain l residue 105 ASN Chi-restraints excluded: chain l residue 165 VAL Chi-restraints excluded: chain l residue 219 ASN Chi-restraints excluded: chain m residue 49 THR Chi-restraints excluded: chain m residue 82 LYS Chi-restraints excluded: chain m residue 105 ASN Chi-restraints excluded: chain m residue 165 VAL Chi-restraints excluded: chain m residue 177 PHE Chi-restraints excluded: chain m residue 191 GLN Chi-restraints excluded: chain m residue 218 SER Chi-restraints excluded: chain m residue 219 ASN Chi-restraints excluded: chain m residue 245 VAL Chi-restraints excluded: chain m residue 254 MET Chi-restraints excluded: chain n residue 4 LEU Chi-restraints excluded: chain n residue 49 THR Chi-restraints excluded: chain n residue 73 MET Chi-restraints excluded: chain n residue 86 ILE Chi-restraints excluded: chain n residue 105 ASN Chi-restraints excluded: chain n residue 106 MET Chi-restraints excluded: chain n residue 124 GLU Chi-restraints excluded: chain n residue 128 ILE Chi-restraints excluded: chain n residue 219 ASN Chi-restraints excluded: chain o residue 73 MET Chi-restraints excluded: chain o residue 76 THR Chi-restraints excluded: chain o residue 79 ARG Chi-restraints excluded: chain o residue 86 ILE Chi-restraints excluded: chain o residue 95 TRP Chi-restraints excluded: chain o residue 105 ASN Chi-restraints excluded: chain o residue 106 MET Chi-restraints excluded: chain o residue 234 GLU Chi-restraints excluded: chain o residue 254 MET Chi-restraints excluded: chain o residue 264 LEU Chi-restraints excluded: chain p residue 73 MET Chi-restraints excluded: chain p residue 76 THR Chi-restraints excluded: chain p residue 86 ILE Chi-restraints excluded: chain p residue 95 TRP Chi-restraints excluded: chain p residue 105 ASN Chi-restraints excluded: chain p residue 165 VAL Chi-restraints excluded: chain p residue 219 ASN Chi-restraints excluded: chain p residue 229 VAL Chi-restraints excluded: chain q residue 49 THR Chi-restraints excluded: chain q residue 71 THR Chi-restraints excluded: chain q residue 73 MET Chi-restraints excluded: chain q residue 86 ILE Chi-restraints excluded: chain q residue 105 ASN Chi-restraints excluded: chain q residue 165 VAL Chi-restraints excluded: chain q residue 219 ASN Chi-restraints excluded: chain r residue 49 THR Chi-restraints excluded: chain r residue 82 LYS Chi-restraints excluded: chain r residue 105 ASN Chi-restraints excluded: chain r residue 165 VAL Chi-restraints excluded: chain r residue 177 PHE Chi-restraints excluded: chain r residue 191 GLN Chi-restraints excluded: chain r residue 218 SER Chi-restraints excluded: chain r residue 219 ASN Chi-restraints excluded: chain r residue 245 VAL Chi-restraints excluded: chain r residue 254 MET Chi-restraints excluded: chain s residue 4 LEU Chi-restraints excluded: chain s residue 49 THR Chi-restraints excluded: chain s residue 73 MET Chi-restraints excluded: chain s residue 86 ILE Chi-restraints excluded: chain s residue 105 ASN Chi-restraints excluded: chain s residue 106 MET Chi-restraints excluded: chain s residue 124 GLU Chi-restraints excluded: chain s residue 128 ILE Chi-restraints excluded: chain s residue 219 ASN Chi-restraints excluded: chain t residue 73 MET Chi-restraints excluded: chain t residue 76 THR Chi-restraints excluded: chain t residue 79 ARG Chi-restraints excluded: chain t residue 86 ILE Chi-restraints excluded: chain t residue 234 GLU Chi-restraints excluded: chain t residue 254 MET Chi-restraints excluded: chain t residue 264 LEU Chi-restraints excluded: chain u residue 73 MET Chi-restraints excluded: chain u residue 76 THR Chi-restraints excluded: chain u residue 86 ILE Chi-restraints excluded: chain u residue 95 TRP Chi-restraints excluded: chain u residue 105 ASN Chi-restraints excluded: chain u residue 165 VAL Chi-restraints excluded: chain u residue 219 ASN Chi-restraints excluded: chain u residue 229 VAL Chi-restraints excluded: chain v residue 49 THR Chi-restraints excluded: chain v residue 71 THR Chi-restraints excluded: chain v residue 73 MET Chi-restraints excluded: chain v residue 86 ILE Chi-restraints excluded: chain v residue 105 ASN Chi-restraints excluded: chain v residue 165 VAL Chi-restraints excluded: chain v residue 219 ASN Chi-restraints excluded: chain w residue 49 THR Chi-restraints excluded: chain w residue 82 LYS Chi-restraints excluded: chain w residue 105 ASN Chi-restraints excluded: chain w residue 165 VAL Chi-restraints excluded: chain w residue 177 PHE Chi-restraints excluded: chain w residue 191 GLN Chi-restraints excluded: chain w residue 218 SER Chi-restraints excluded: chain w residue 219 ASN Chi-restraints excluded: chain w residue 245 VAL Chi-restraints excluded: chain w residue 254 MET Chi-restraints excluded: chain x residue 4 LEU Chi-restraints excluded: chain x residue 49 THR Chi-restraints excluded: chain x residue 73 MET Chi-restraints excluded: chain x residue 86 ILE Chi-restraints excluded: chain x residue 124 GLU Chi-restraints excluded: chain x residue 128 ILE Chi-restraints excluded: chain x residue 219 ASN Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 930 optimal weight: 20.0000 chunk 600 optimal weight: 5.9990 chunk 898 optimal weight: 1.9990 chunk 452 optimal weight: 7.9990 chunk 295 optimal weight: 10.0000 chunk 291 optimal weight: 10.0000 chunk 955 optimal weight: 9.9990 chunk 1024 optimal weight: 7.9990 chunk 743 optimal weight: 6.9990 chunk 140 optimal weight: 7.9990 chunk 1181 optimal weight: 9.9990 overall best weight: 6.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 105 ASN ** B 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 105 ASN ** E 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 105 ASN ** F 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 105 ASN ** G 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 105 ASN ** H 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 105 ASN J 105 ASN ** J 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 105 ASN ** K 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 105 ASN ** L 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 105 ASN ** M 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 105 ASN O 105 ASN ** O 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 105 ASN ** Q 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 105 ASN ** R 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 105 ASN ** T 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 105 ASN ** U 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 105 ASN ** V 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 105 ASN ** W 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 105 ASN ** Y 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 105 ASN ** Z 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0 105 ASN ** 0 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1 105 ASN ** 1 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 2 105 ASN 3 105 ASN ** 3 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4 105 ASN ** 4 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5 105 ASN ** 5 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 6 105 ASN ** 6 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 7 105 ASN ** 8 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 105 ASN ** a 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 105 ASN ** b 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 105 ASN ** d 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 105 ASN ** e 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 105 ASN ** f 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 105 ASN ** g 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 105 ASN i 105 ASN ** i 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 105 ASN ** k 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 105 ASN ** l 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 105 ASN n 105 ASN ** n 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 105 ASN ** o 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p 105 ASN ** p 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 105 ASN ** q 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 105 ASN s 105 ASN ** s 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 105 ASN ** u 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 105 ASN ** v 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** w 105 ASN ** x 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 48 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8230 moved from start: 0.2256 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.051 124920 Z= 0.348 Angle : 0.651 7.689 169560 Z= 0.344 Chirality : 0.042 0.133 19080 Planarity : 0.004 0.037 22140 Dihedral : 5.318 30.088 17580 Min Nonbonded Distance : 2.244 Molprobity Statistics. All-atom Clashscore : 10.70 Ramachandran Plot: Outliers : 0.00 % Allowed : 13.65 % Favored : 86.35 % Rotamer: Outliers : 4.98 % Allowed : 19.90 % Favored : 75.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.08 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.32 (0.07), residues: 15660 helix: 2.23 (0.07), residues: 4980 sheet: -2.02 (0.08), residues: 3540 loop : -2.64 (0.07), residues: 7140 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP O 95 HIS 0.005 0.001 HIS 8 193 PHE 0.015 0.002 PHE j 258 TYR 0.017 0.002 TYR k 137 ARG 0.006 0.000 ARG A 28 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31320 Ramachandran restraints generated. 15660 Oldfield, 0 Emsley, 15660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31320 Ramachandran restraints generated. 15660 Oldfield, 0 Emsley, 15660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3341 residues out of total 12900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 621 poor density : 2720 time to evaluate : 10.187 Fit side-chains REVERT: A 203 GLU cc_start: 0.8109 (tt0) cc_final: 0.7784 (tt0) REVERT: B 40 TYR cc_start: 0.8688 (t80) cc_final: 0.8186 (t80) REVERT: B 106 MET cc_start: 0.6898 (mmp) cc_final: 0.6611 (mmp) REVERT: B 124 GLU cc_start: 0.7680 (tp30) cc_final: 0.7237 (tp30) REVERT: C 73 MET cc_start: 0.8035 (OUTLIER) cc_final: 0.7501 (mtm) REVERT: C 141 MET cc_start: 0.8720 (mmm) cc_final: 0.8486 (mmt) REVERT: D 102 ARG cc_start: 0.8040 (ttp80) cc_final: 0.7543 (ttp-170) REVERT: D 106 MET cc_start: 0.6838 (mmp) cc_final: 0.6605 (mmp) REVERT: D 177 PHE cc_start: 0.7929 (OUTLIER) cc_final: 0.7586 (p90) REVERT: E 73 MET cc_start: 0.8069 (OUTLIER) cc_final: 0.7748 (mtm) REVERT: G 40 TYR cc_start: 0.8686 (t80) cc_final: 0.8187 (t80) REVERT: G 106 MET cc_start: 0.6903 (mmp) cc_final: 0.6617 (mmp) REVERT: G 124 GLU cc_start: 0.7708 (tp30) cc_final: 0.7205 (tp30) REVERT: H 73 MET cc_start: 0.8035 (OUTLIER) cc_final: 0.7503 (mtm) REVERT: H 141 MET cc_start: 0.8718 (mmm) cc_final: 0.8486 (mmt) REVERT: I 102 ARG cc_start: 0.8041 (ttp80) cc_final: 0.7545 (ttp-170) REVERT: I 106 MET cc_start: 0.6832 (mmp) cc_final: 0.6602 (mmp) REVERT: I 177 PHE cc_start: 0.7929 (OUTLIER) cc_final: 0.7589 (p90) REVERT: J 73 MET cc_start: 0.8065 (OUTLIER) cc_final: 0.7745 (mtm) REVERT: L 40 TYR cc_start: 0.8687 (t80) cc_final: 0.8190 (t80) REVERT: L 106 MET cc_start: 0.6905 (mmp) cc_final: 0.6619 (mmp) REVERT: L 124 GLU cc_start: 0.7716 (tp30) cc_final: 0.7208 (tp30) REVERT: M 73 MET cc_start: 0.8037 (OUTLIER) cc_final: 0.7502 (mtm) REVERT: M 141 MET cc_start: 0.8691 (mmm) cc_final: 0.8463 (mmt) REVERT: N 102 ARG cc_start: 0.8044 (ttp80) cc_final: 0.7544 (ttp-170) REVERT: N 106 MET cc_start: 0.6841 (mmp) cc_final: 0.6609 (mmp) REVERT: N 177 PHE cc_start: 0.7925 (OUTLIER) cc_final: 0.7582 (p90) REVERT: O 73 MET cc_start: 0.8066 (OUTLIER) cc_final: 0.7747 (mtm) REVERT: P 203 GLU cc_start: 0.8117 (tt0) cc_final: 0.7788 (tt0) REVERT: Q 40 TYR cc_start: 0.8687 (t80) cc_final: 0.8191 (t80) REVERT: Q 106 MET cc_start: 0.6904 (mmp) cc_final: 0.6618 (mmp) REVERT: Q 124 GLU cc_start: 0.7711 (tp30) cc_final: 0.7208 (tp30) REVERT: R 73 MET cc_start: 0.8036 (OUTLIER) cc_final: 0.7505 (mtm) REVERT: R 141 MET cc_start: 0.8688 (mmm) cc_final: 0.8457 (mmt) REVERT: S 102 ARG cc_start: 0.8042 (ttp80) cc_final: 0.7540 (ttp-170) REVERT: S 106 MET cc_start: 0.6835 (mmp) cc_final: 0.6604 (mmp) REVERT: S 177 PHE cc_start: 0.7928 (OUTLIER) cc_final: 0.7585 (p90) REVERT: T 73 MET cc_start: 0.8065 (OUTLIER) cc_final: 0.7749 (mtm) REVERT: V 40 TYR cc_start: 0.8688 (t80) cc_final: 0.8190 (t80) REVERT: V 106 MET cc_start: 0.6900 (mmp) cc_final: 0.6614 (mmp) REVERT: V 124 GLU cc_start: 0.7712 (tp30) cc_final: 0.7209 (tp30) REVERT: W 73 MET cc_start: 0.8036 (OUTLIER) cc_final: 0.7504 (mtm) REVERT: W 141 MET cc_start: 0.8688 (mmm) cc_final: 0.8458 (mmt) REVERT: X 102 ARG cc_start: 0.8137 (ttp80) cc_final: 0.7596 (ttp-170) REVERT: X 177 PHE cc_start: 0.7928 (OUTLIER) cc_final: 0.7589 (p90) REVERT: Y 73 MET cc_start: 0.8064 (OUTLIER) cc_final: 0.7748 (mtm) REVERT: 0 40 TYR cc_start: 0.8688 (t80) cc_final: 0.8191 (t80) REVERT: 0 106 MET cc_start: 0.6904 (mmp) cc_final: 0.6617 (mmp) REVERT: 0 124 GLU cc_start: 0.7715 (tp30) cc_final: 0.7208 (tp30) REVERT: 1 73 MET cc_start: 0.8037 (OUTLIER) cc_final: 0.7502 (mtm) REVERT: 1 141 MET cc_start: 0.8688 (mmm) cc_final: 0.8460 (mmt) REVERT: 2 102 ARG cc_start: 0.8043 (ttp80) cc_final: 0.7543 (ttp-170) REVERT: 2 106 MET cc_start: 0.6841 (mmp) cc_final: 0.6609 (mmp) REVERT: 2 177 PHE cc_start: 0.7926 (OUTLIER) cc_final: 0.7584 (p90) REVERT: 3 73 MET cc_start: 0.8065 (OUTLIER) cc_final: 0.7747 (mtm) REVERT: 5 40 TYR cc_start: 0.8687 (t80) cc_final: 0.8191 (t80) REVERT: 5 106 MET cc_start: 0.6903 (mmp) cc_final: 0.6617 (mmp) REVERT: 5 124 GLU cc_start: 0.7710 (tp30) cc_final: 0.7207 (tp30) REVERT: 6 73 MET cc_start: 0.8035 (OUTLIER) cc_final: 0.7503 (mtm) REVERT: 6 141 MET cc_start: 0.8688 (mmm) cc_final: 0.8459 (mmt) REVERT: 7 102 ARG cc_start: 0.8043 (ttp80) cc_final: 0.7545 (ttp-170) REVERT: 7 106 MET cc_start: 0.6832 (mmp) cc_final: 0.6602 (mmp) REVERT: 7 177 PHE cc_start: 0.7930 (OUTLIER) cc_final: 0.7588 (p90) REVERT: 8 73 MET cc_start: 0.8064 (OUTLIER) cc_final: 0.7746 (mtm) REVERT: 8 126 GLU cc_start: 0.8790 (tm-30) cc_final: 0.8417 (tm-30) REVERT: 9 203 GLU cc_start: 0.8110 (tt0) cc_final: 0.7785 (tt0) REVERT: a 40 TYR cc_start: 0.8687 (t80) cc_final: 0.8187 (t80) REVERT: a 106 MET cc_start: 0.6900 (mmp) cc_final: 0.6613 (mmp) REVERT: a 124 GLU cc_start: 0.7714 (tp30) cc_final: 0.7207 (tp30) REVERT: b 73 MET cc_start: 0.8035 (OUTLIER) cc_final: 0.7500 (mtm) REVERT: b 141 MET cc_start: 0.8686 (mmm) cc_final: 0.8459 (mmt) REVERT: c 102 ARG cc_start: 0.8041 (ttp80) cc_final: 0.7543 (ttp-170) REVERT: c 106 MET cc_start: 0.6839 (mmp) cc_final: 0.6606 (mmp) REVERT: c 177 PHE cc_start: 0.7929 (OUTLIER) cc_final: 0.7588 (p90) REVERT: d 73 MET cc_start: 0.8068 (OUTLIER) cc_final: 0.7747 (mtm) REVERT: f 40 TYR cc_start: 0.8686 (t80) cc_final: 0.8190 (t80) REVERT: f 106 MET cc_start: 0.6904 (mmp) cc_final: 0.6617 (mmp) REVERT: f 124 GLU cc_start: 0.7715 (tp30) cc_final: 0.7208 (tp30) REVERT: g 73 MET cc_start: 0.8037 (OUTLIER) cc_final: 0.7502 (mtm) REVERT: g 141 MET cc_start: 0.8689 (mmm) cc_final: 0.8461 (mmt) REVERT: h 102 ARG cc_start: 0.8044 (ttp80) cc_final: 0.7543 (ttp-170) REVERT: h 106 MET cc_start: 0.6840 (mmp) cc_final: 0.6609 (mmp) REVERT: h 177 PHE cc_start: 0.7927 (OUTLIER) cc_final: 0.7590 (p90) REVERT: i 73 MET cc_start: 0.8064 (OUTLIER) cc_final: 0.7747 (mtm) REVERT: j 203 GLU cc_start: 0.8117 (tt0) cc_final: 0.7788 (tt0) REVERT: k 40 TYR cc_start: 0.8687 (t80) cc_final: 0.8190 (t80) REVERT: k 106 MET cc_start: 0.6901 (mmp) cc_final: 0.6614 (mmp) REVERT: k 124 GLU cc_start: 0.7710 (tp30) cc_final: 0.7208 (tp30) REVERT: l 73 MET cc_start: 0.8036 (OUTLIER) cc_final: 0.7504 (mtm) REVERT: l 141 MET cc_start: 0.8688 (mmm) cc_final: 0.8458 (mmt) REVERT: m 102 ARG cc_start: 0.8041 (ttp80) cc_final: 0.7540 (ttp-170) REVERT: m 106 MET cc_start: 0.6835 (mmp) cc_final: 0.6604 (mmp) REVERT: m 177 PHE cc_start: 0.7926 (OUTLIER) cc_final: 0.7585 (p90) REVERT: n 73 MET cc_start: 0.8064 (OUTLIER) cc_final: 0.7748 (mtm) REVERT: o 203 GLU cc_start: 0.8107 (tt0) cc_final: 0.7782 (tt0) REVERT: p 40 TYR cc_start: 0.8687 (t80) cc_final: 0.8184 (t80) REVERT: p 106 MET cc_start: 0.6900 (mmp) cc_final: 0.6612 (mmp) REVERT: p 124 GLU cc_start: 0.7713 (tp30) cc_final: 0.7208 (tp30) REVERT: q 73 MET cc_start: 0.8036 (OUTLIER) cc_final: 0.7501 (mtm) REVERT: q 141 MET cc_start: 0.8715 (mmm) cc_final: 0.8484 (mmt) REVERT: q 244 MET cc_start: 0.8485 (mtm) cc_final: 0.8283 (ttm) REVERT: r 102 ARG cc_start: 0.8040 (ttp80) cc_final: 0.7542 (ttp-170) REVERT: r 106 MET cc_start: 0.6839 (mmp) cc_final: 0.6606 (mmp) REVERT: r 177 PHE cc_start: 0.7928 (OUTLIER) cc_final: 0.7587 (p90) REVERT: s 73 MET cc_start: 0.8067 (OUTLIER) cc_final: 0.7746 (mtm) REVERT: t 203 GLU cc_start: 0.8117 (tt0) cc_final: 0.7787 (tt0) REVERT: u 40 TYR cc_start: 0.8686 (t80) cc_final: 0.8188 (t80) REVERT: u 106 MET cc_start: 0.6904 (mmp) cc_final: 0.6616 (mmp) REVERT: u 124 GLU cc_start: 0.7708 (tp30) cc_final: 0.7206 (tp30) REVERT: v 73 MET cc_start: 0.8035 (OUTLIER) cc_final: 0.7503 (mtm) REVERT: v 141 MET cc_start: 0.8718 (mmm) cc_final: 0.8486 (mmt) REVERT: w 102 ARG cc_start: 0.8041 (ttp80) cc_final: 0.7544 (ttp-170) REVERT: w 106 MET cc_start: 0.6831 (mmp) cc_final: 0.6600 (mmp) REVERT: w 177 PHE cc_start: 0.7929 (OUTLIER) cc_final: 0.7589 (p90) REVERT: x 73 MET cc_start: 0.8064 (OUTLIER) cc_final: 0.7745 (mtm) outliers start: 621 outliers final: 533 residues processed: 3018 average time/residue: 0.9573 time to fit residues: 5090.5108 Evaluate side-chains 3382 residues out of total 12900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 569 poor density : 2813 time to evaluate : 9.727 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 73 MET Chi-restraints excluded: chain A residue 76 THR Chi-restraints excluded: chain A residue 79 ARG Chi-restraints excluded: chain A residue 86 ILE Chi-restraints excluded: chain A residue 95 TRP Chi-restraints excluded: chain A residue 229 VAL Chi-restraints excluded: chain A residue 234 GLU Chi-restraints excluded: chain A residue 254 MET Chi-restraints excluded: chain A residue 264 LEU Chi-restraints excluded: chain B residue 47 VAL Chi-restraints excluded: chain B residue 73 MET Chi-restraints excluded: chain B residue 76 THR Chi-restraints excluded: chain B residue 86 ILE Chi-restraints excluded: chain B residue 95 TRP Chi-restraints excluded: chain B residue 105 ASN Chi-restraints excluded: chain B residue 165 VAL Chi-restraints excluded: chain B residue 219 ASN Chi-restraints excluded: chain B residue 229 VAL Chi-restraints excluded: chain C residue 49 THR Chi-restraints excluded: chain C residue 71 THR Chi-restraints excluded: chain C residue 73 MET Chi-restraints excluded: chain C residue 86 ILE Chi-restraints excluded: chain C residue 165 VAL Chi-restraints excluded: chain C residue 219 ASN Chi-restraints excluded: chain D residue 24 ILE Chi-restraints excluded: chain D residue 49 THR Chi-restraints excluded: chain D residue 73 MET Chi-restraints excluded: chain D residue 82 LYS Chi-restraints excluded: chain D residue 86 ILE Chi-restraints excluded: chain D residue 95 TRP Chi-restraints excluded: chain D residue 105 ASN Chi-restraints excluded: chain D residue 165 VAL Chi-restraints excluded: chain D residue 177 PHE Chi-restraints excluded: chain D residue 218 SER Chi-restraints excluded: chain D residue 219 ASN Chi-restraints excluded: chain D residue 245 VAL Chi-restraints excluded: chain D residue 254 MET Chi-restraints excluded: chain E residue 4 LEU Chi-restraints excluded: chain E residue 24 ILE Chi-restraints excluded: chain E residue 49 THR Chi-restraints excluded: chain E residue 73 MET Chi-restraints excluded: chain E residue 86 ILE Chi-restraints excluded: chain E residue 128 ILE Chi-restraints excluded: chain E residue 219 ASN Chi-restraints excluded: chain E residue 234 GLU Chi-restraints excluded: chain F residue 73 MET Chi-restraints excluded: chain F residue 76 THR Chi-restraints excluded: chain F residue 79 ARG Chi-restraints excluded: chain F residue 86 ILE Chi-restraints excluded: chain F residue 95 TRP Chi-restraints excluded: chain F residue 105 ASN Chi-restraints excluded: chain F residue 106 MET Chi-restraints excluded: chain F residue 229 VAL Chi-restraints excluded: chain F residue 234 GLU Chi-restraints excluded: chain F residue 254 MET Chi-restraints excluded: chain F residue 264 LEU Chi-restraints excluded: chain G residue 73 MET Chi-restraints excluded: chain G residue 76 THR Chi-restraints excluded: chain G residue 86 ILE Chi-restraints excluded: chain G residue 95 TRP Chi-restraints excluded: chain G residue 105 ASN Chi-restraints excluded: chain G residue 165 VAL Chi-restraints excluded: chain G residue 219 ASN Chi-restraints excluded: chain G residue 229 VAL Chi-restraints excluded: chain H residue 49 THR Chi-restraints excluded: chain H residue 71 THR Chi-restraints excluded: chain H residue 73 MET Chi-restraints excluded: chain H residue 86 ILE Chi-restraints excluded: chain H residue 105 ASN Chi-restraints excluded: chain H residue 165 VAL Chi-restraints excluded: chain H residue 219 ASN Chi-restraints excluded: chain I residue 24 ILE Chi-restraints excluded: chain I residue 49 THR Chi-restraints excluded: chain I residue 73 MET Chi-restraints excluded: chain I residue 86 ILE Chi-restraints excluded: chain I residue 95 TRP Chi-restraints excluded: chain I residue 105 ASN Chi-restraints excluded: chain I residue 165 VAL Chi-restraints excluded: chain I residue 177 PHE Chi-restraints excluded: chain I residue 218 SER Chi-restraints excluded: chain I residue 219 ASN Chi-restraints excluded: chain I residue 245 VAL Chi-restraints excluded: chain I residue 254 MET Chi-restraints excluded: chain J residue 4 LEU Chi-restraints excluded: chain J residue 24 ILE Chi-restraints excluded: chain J residue 49 THR Chi-restraints excluded: chain J residue 73 MET Chi-restraints excluded: chain J residue 86 ILE Chi-restraints excluded: chain J residue 95 TRP Chi-restraints excluded: chain J residue 105 ASN Chi-restraints excluded: chain J residue 128 ILE Chi-restraints excluded: chain J residue 219 ASN Chi-restraints excluded: chain J residue 234 GLU Chi-restraints excluded: chain K residue 73 MET Chi-restraints excluded: chain K residue 76 THR Chi-restraints excluded: chain K residue 79 ARG Chi-restraints excluded: chain K residue 86 ILE Chi-restraints excluded: chain K residue 95 TRP Chi-restraints excluded: chain K residue 105 ASN Chi-restraints excluded: chain K residue 106 MET Chi-restraints excluded: chain K residue 229 VAL Chi-restraints excluded: chain K residue 234 GLU Chi-restraints excluded: chain K residue 254 MET Chi-restraints excluded: chain K residue 264 LEU Chi-restraints excluded: chain L residue 73 MET Chi-restraints excluded: chain L residue 76 THR Chi-restraints excluded: chain L residue 86 ILE Chi-restraints excluded: chain L residue 95 TRP Chi-restraints excluded: chain L residue 105 ASN Chi-restraints excluded: chain L residue 165 VAL Chi-restraints excluded: chain L residue 219 ASN Chi-restraints excluded: chain L residue 229 VAL Chi-restraints excluded: chain M residue 49 THR Chi-restraints excluded: chain M residue 71 THR Chi-restraints excluded: chain M residue 73 MET Chi-restraints excluded: chain M residue 86 ILE Chi-restraints excluded: chain M residue 105 ASN Chi-restraints excluded: chain M residue 165 VAL Chi-restraints excluded: chain M residue 219 ASN Chi-restraints excluded: chain M residue 229 VAL Chi-restraints excluded: chain N residue 24 ILE Chi-restraints excluded: chain N residue 49 THR Chi-restraints excluded: chain N residue 73 MET Chi-restraints excluded: chain N residue 86 ILE Chi-restraints excluded: chain N residue 95 TRP Chi-restraints excluded: chain N residue 105 ASN Chi-restraints excluded: chain N residue 165 VAL Chi-restraints excluded: chain N residue 177 PHE Chi-restraints excluded: chain N residue 218 SER Chi-restraints excluded: chain N residue 219 ASN Chi-restraints excluded: chain N residue 245 VAL Chi-restraints excluded: chain N residue 254 MET Chi-restraints excluded: chain O residue 4 LEU Chi-restraints excluded: chain O residue 24 ILE Chi-restraints excluded: chain O residue 49 THR Chi-restraints excluded: chain O residue 73 MET Chi-restraints excluded: chain O residue 86 ILE Chi-restraints excluded: chain O residue 95 TRP Chi-restraints excluded: chain O residue 105 ASN Chi-restraints excluded: chain O residue 128 ILE Chi-restraints excluded: chain O residue 219 ASN Chi-restraints excluded: chain O residue 234 GLU Chi-restraints excluded: chain P residue 73 MET Chi-restraints excluded: chain P residue 76 THR Chi-restraints excluded: chain P residue 79 ARG Chi-restraints excluded: chain P residue 86 ILE Chi-restraints excluded: chain P residue 95 TRP Chi-restraints excluded: chain P residue 229 VAL Chi-restraints excluded: chain P residue 234 GLU Chi-restraints excluded: chain P residue 254 MET Chi-restraints excluded: chain P residue 264 LEU Chi-restraints excluded: chain Q residue 73 MET Chi-restraints excluded: chain Q residue 76 THR Chi-restraints excluded: chain Q residue 86 ILE Chi-restraints excluded: chain Q residue 95 TRP Chi-restraints excluded: chain Q residue 105 ASN Chi-restraints excluded: chain Q residue 165 VAL Chi-restraints excluded: chain Q residue 219 ASN Chi-restraints excluded: chain Q residue 229 VAL Chi-restraints excluded: chain R residue 49 THR Chi-restraints excluded: chain R residue 71 THR Chi-restraints excluded: chain R residue 73 MET Chi-restraints excluded: chain R residue 86 ILE Chi-restraints excluded: chain R residue 105 ASN Chi-restraints excluded: chain R residue 165 VAL Chi-restraints excluded: chain R residue 219 ASN Chi-restraints excluded: chain R residue 229 VAL Chi-restraints excluded: chain S residue 24 ILE Chi-restraints excluded: chain S residue 49 THR Chi-restraints excluded: chain S residue 73 MET Chi-restraints excluded: chain S residue 82 LYS Chi-restraints excluded: chain S residue 86 ILE Chi-restraints excluded: chain S residue 95 TRP Chi-restraints excluded: chain S residue 105 ASN Chi-restraints excluded: chain S residue 165 VAL Chi-restraints excluded: chain S residue 177 PHE Chi-restraints excluded: chain S residue 218 SER Chi-restraints excluded: chain S residue 219 ASN Chi-restraints excluded: chain S residue 245 VAL Chi-restraints excluded: chain S residue 254 MET Chi-restraints excluded: chain T residue 4 LEU Chi-restraints excluded: chain T residue 24 ILE Chi-restraints excluded: chain T residue 49 THR Chi-restraints excluded: chain T residue 73 MET Chi-restraints excluded: chain T residue 86 ILE Chi-restraints excluded: chain T residue 128 ILE Chi-restraints excluded: chain T residue 219 ASN Chi-restraints excluded: chain T residue 234 GLU Chi-restraints excluded: chain U residue 73 MET Chi-restraints excluded: chain U residue 76 THR Chi-restraints excluded: chain U residue 79 ARG Chi-restraints excluded: chain U residue 86 ILE Chi-restraints excluded: chain U residue 95 TRP Chi-restraints excluded: chain U residue 105 ASN Chi-restraints excluded: chain U residue 106 MET Chi-restraints excluded: chain U residue 229 VAL Chi-restraints excluded: chain U residue 234 GLU Chi-restraints excluded: chain U residue 254 MET Chi-restraints excluded: chain U residue 264 LEU Chi-restraints excluded: chain V residue 73 MET Chi-restraints excluded: chain V residue 76 THR Chi-restraints excluded: chain V residue 86 ILE Chi-restraints excluded: chain V residue 95 TRP Chi-restraints excluded: chain V residue 105 ASN Chi-restraints excluded: chain V residue 165 VAL Chi-restraints excluded: chain V residue 219 ASN Chi-restraints excluded: chain V residue 229 VAL Chi-restraints excluded: chain W residue 47 VAL Chi-restraints excluded: chain W residue 49 THR Chi-restraints excluded: chain W residue 71 THR Chi-restraints excluded: chain W residue 73 MET Chi-restraints excluded: chain W residue 86 ILE Chi-restraints excluded: chain W residue 105 ASN Chi-restraints excluded: chain W residue 165 VAL Chi-restraints excluded: chain W residue 219 ASN Chi-restraints excluded: chain W residue 229 VAL Chi-restraints excluded: chain W residue 242 MET Chi-restraints excluded: chain X residue 24 ILE Chi-restraints excluded: chain X residue 49 THR Chi-restraints excluded: chain X residue 73 MET Chi-restraints excluded: chain X residue 86 ILE Chi-restraints excluded: chain X residue 95 TRP Chi-restraints excluded: chain X residue 165 VAL Chi-restraints excluded: chain X residue 177 PHE Chi-restraints excluded: chain X residue 218 SER Chi-restraints excluded: chain X residue 219 ASN Chi-restraints excluded: chain X residue 245 VAL Chi-restraints excluded: chain X residue 254 MET Chi-restraints excluded: chain Y residue 4 LEU Chi-restraints excluded: chain Y residue 24 ILE Chi-restraints excluded: chain Y residue 49 THR Chi-restraints excluded: chain Y residue 73 MET Chi-restraints excluded: chain Y residue 86 ILE Chi-restraints excluded: chain Y residue 95 TRP Chi-restraints excluded: chain Y residue 105 ASN Chi-restraints excluded: chain Y residue 128 ILE Chi-restraints excluded: chain Y residue 219 ASN Chi-restraints excluded: chain Y residue 234 GLU Chi-restraints excluded: chain Z residue 73 MET Chi-restraints excluded: chain Z residue 76 THR Chi-restraints excluded: chain Z residue 79 ARG Chi-restraints excluded: chain Z residue 86 ILE Chi-restraints excluded: chain Z residue 95 TRP Chi-restraints excluded: chain Z residue 105 ASN Chi-restraints excluded: chain Z residue 106 MET Chi-restraints excluded: chain Z residue 229 VAL Chi-restraints excluded: chain Z residue 234 GLU Chi-restraints excluded: chain Z residue 254 MET Chi-restraints excluded: chain Z residue 264 LEU Chi-restraints excluded: chain 0 residue 73 MET Chi-restraints excluded: chain 0 residue 76 THR Chi-restraints excluded: chain 0 residue 86 ILE Chi-restraints excluded: chain 0 residue 95 TRP Chi-restraints excluded: chain 0 residue 105 ASN Chi-restraints excluded: chain 0 residue 165 VAL Chi-restraints excluded: chain 0 residue 219 ASN Chi-restraints excluded: chain 0 residue 229 VAL Chi-restraints excluded: chain 1 residue 49 THR Chi-restraints excluded: chain 1 residue 71 THR Chi-restraints excluded: chain 1 residue 73 MET Chi-restraints excluded: chain 1 residue 86 ILE Chi-restraints excluded: chain 1 residue 105 ASN Chi-restraints excluded: chain 1 residue 165 VAL Chi-restraints excluded: chain 1 residue 219 ASN Chi-restraints excluded: chain 1 residue 229 VAL Chi-restraints excluded: chain 2 residue 24 ILE Chi-restraints excluded: chain 2 residue 49 THR Chi-restraints excluded: chain 2 residue 73 MET Chi-restraints excluded: chain 2 residue 86 ILE Chi-restraints excluded: chain 2 residue 95 TRP Chi-restraints excluded: chain 2 residue 105 ASN Chi-restraints excluded: chain 2 residue 165 VAL Chi-restraints excluded: chain 2 residue 177 PHE Chi-restraints excluded: chain 2 residue 218 SER Chi-restraints excluded: chain 2 residue 219 ASN Chi-restraints excluded: chain 2 residue 245 VAL Chi-restraints excluded: chain 2 residue 254 MET Chi-restraints excluded: chain 3 residue 4 LEU Chi-restraints excluded: chain 3 residue 24 ILE Chi-restraints excluded: chain 3 residue 49 THR Chi-restraints excluded: chain 3 residue 73 MET Chi-restraints excluded: chain 3 residue 86 ILE Chi-restraints excluded: chain 3 residue 95 TRP Chi-restraints excluded: chain 3 residue 105 ASN Chi-restraints excluded: chain 3 residue 128 ILE Chi-restraints excluded: chain 3 residue 219 ASN Chi-restraints excluded: chain 3 residue 234 GLU Chi-restraints excluded: chain 4 residue 73 MET Chi-restraints excluded: chain 4 residue 76 THR Chi-restraints excluded: chain 4 residue 79 ARG Chi-restraints excluded: chain 4 residue 86 ILE Chi-restraints excluded: chain 4 residue 95 TRP Chi-restraints excluded: chain 4 residue 105 ASN Chi-restraints excluded: chain 4 residue 106 MET Chi-restraints excluded: chain 4 residue 229 VAL Chi-restraints excluded: chain 4 residue 234 GLU Chi-restraints excluded: chain 4 residue 254 MET Chi-restraints excluded: chain 4 residue 264 LEU Chi-restraints excluded: chain 5 residue 73 MET Chi-restraints excluded: chain 5 residue 76 THR Chi-restraints excluded: chain 5 residue 86 ILE Chi-restraints excluded: chain 5 residue 95 TRP Chi-restraints excluded: chain 5 residue 105 ASN Chi-restraints excluded: chain 5 residue 165 VAL Chi-restraints excluded: chain 5 residue 219 ASN Chi-restraints excluded: chain 5 residue 229 VAL Chi-restraints excluded: chain 6 residue 49 THR Chi-restraints excluded: chain 6 residue 71 THR Chi-restraints excluded: chain 6 residue 73 MET Chi-restraints excluded: chain 6 residue 86 ILE Chi-restraints excluded: chain 6 residue 105 ASN Chi-restraints excluded: chain 6 residue 165 VAL Chi-restraints excluded: chain 6 residue 219 ASN Chi-restraints excluded: chain 6 residue 229 VAL Chi-restraints excluded: chain 7 residue 24 ILE Chi-restraints excluded: chain 7 residue 49 THR Chi-restraints excluded: chain 7 residue 73 MET Chi-restraints excluded: chain 7 residue 82 LYS Chi-restraints excluded: chain 7 residue 86 ILE Chi-restraints excluded: chain 7 residue 95 TRP Chi-restraints excluded: chain 7 residue 105 ASN Chi-restraints excluded: chain 7 residue 165 VAL Chi-restraints excluded: chain 7 residue 177 PHE Chi-restraints excluded: chain 7 residue 218 SER Chi-restraints excluded: chain 7 residue 219 ASN Chi-restraints excluded: chain 7 residue 245 VAL Chi-restraints excluded: chain 7 residue 254 MET Chi-restraints excluded: chain 8 residue 4 LEU Chi-restraints excluded: chain 8 residue 24 ILE Chi-restraints excluded: chain 8 residue 49 THR Chi-restraints excluded: chain 8 residue 73 MET Chi-restraints excluded: chain 8 residue 86 ILE Chi-restraints excluded: chain 8 residue 128 ILE Chi-restraints excluded: chain 8 residue 219 ASN Chi-restraints excluded: chain 8 residue 234 GLU Chi-restraints excluded: chain 9 residue 73 MET Chi-restraints excluded: chain 9 residue 76 THR Chi-restraints excluded: chain 9 residue 79 ARG Chi-restraints excluded: chain 9 residue 86 ILE Chi-restraints excluded: chain 9 residue 95 TRP Chi-restraints excluded: chain 9 residue 229 VAL Chi-restraints excluded: chain 9 residue 234 GLU Chi-restraints excluded: chain 9 residue 254 MET Chi-restraints excluded: chain 9 residue 264 LEU Chi-restraints excluded: chain a residue 73 MET Chi-restraints excluded: chain a residue 76 THR Chi-restraints excluded: chain a residue 86 ILE Chi-restraints excluded: chain a residue 95 TRP Chi-restraints excluded: chain a residue 105 ASN Chi-restraints excluded: chain a residue 165 VAL Chi-restraints excluded: chain a residue 219 ASN Chi-restraints excluded: chain a residue 229 VAL Chi-restraints excluded: chain b residue 49 THR Chi-restraints excluded: chain b residue 71 THR Chi-restraints excluded: chain b residue 73 MET Chi-restraints excluded: chain b residue 86 ILE Chi-restraints excluded: chain b residue 105 ASN Chi-restraints excluded: chain b residue 165 VAL Chi-restraints excluded: chain b residue 219 ASN Chi-restraints excluded: chain b residue 229 VAL Chi-restraints excluded: chain c residue 24 ILE Chi-restraints excluded: chain c residue 49 THR Chi-restraints excluded: chain c residue 73 MET Chi-restraints excluded: chain c residue 82 LYS Chi-restraints excluded: chain c residue 86 ILE Chi-restraints excluded: chain c residue 95 TRP Chi-restraints excluded: chain c residue 105 ASN Chi-restraints excluded: chain c residue 165 VAL Chi-restraints excluded: chain c residue 177 PHE Chi-restraints excluded: chain c residue 218 SER Chi-restraints excluded: chain c residue 219 ASN Chi-restraints excluded: chain c residue 245 VAL Chi-restraints excluded: chain c residue 254 MET Chi-restraints excluded: chain d residue 4 LEU Chi-restraints excluded: chain d residue 24 ILE Chi-restraints excluded: chain d residue 49 THR Chi-restraints excluded: chain d residue 73 MET Chi-restraints excluded: chain d residue 86 ILE Chi-restraints excluded: chain d residue 128 ILE Chi-restraints excluded: chain d residue 219 ASN Chi-restraints excluded: chain d residue 234 GLU Chi-restraints excluded: chain e residue 73 MET Chi-restraints excluded: chain e residue 76 THR Chi-restraints excluded: chain e residue 79 ARG Chi-restraints excluded: chain e residue 86 ILE Chi-restraints excluded: chain e residue 95 TRP Chi-restraints excluded: chain e residue 105 ASN Chi-restraints excluded: chain e residue 106 MET Chi-restraints excluded: chain e residue 229 VAL Chi-restraints excluded: chain e residue 234 GLU Chi-restraints excluded: chain e residue 254 MET Chi-restraints excluded: chain e residue 264 LEU Chi-restraints excluded: chain f residue 73 MET Chi-restraints excluded: chain f residue 76 THR Chi-restraints excluded: chain f residue 86 ILE Chi-restraints excluded: chain f residue 95 TRP Chi-restraints excluded: chain f residue 105 ASN Chi-restraints excluded: chain f residue 165 VAL Chi-restraints excluded: chain f residue 219 ASN Chi-restraints excluded: chain f residue 229 VAL Chi-restraints excluded: chain g residue 49 THR Chi-restraints excluded: chain g residue 71 THR Chi-restraints excluded: chain g residue 73 MET Chi-restraints excluded: chain g residue 86 ILE Chi-restraints excluded: chain g residue 105 ASN Chi-restraints excluded: chain g residue 165 VAL Chi-restraints excluded: chain g residue 219 ASN Chi-restraints excluded: chain g residue 229 VAL Chi-restraints excluded: chain h residue 24 ILE Chi-restraints excluded: chain h residue 49 THR Chi-restraints excluded: chain h residue 73 MET Chi-restraints excluded: chain h residue 86 ILE Chi-restraints excluded: chain h residue 95 TRP Chi-restraints excluded: chain h residue 105 ASN Chi-restraints excluded: chain h residue 165 VAL Chi-restraints excluded: chain h residue 177 PHE Chi-restraints excluded: chain h residue 218 SER Chi-restraints excluded: chain h residue 219 ASN Chi-restraints excluded: chain h residue 245 VAL Chi-restraints excluded: chain h residue 254 MET Chi-restraints excluded: chain i residue 4 LEU Chi-restraints excluded: chain i residue 24 ILE Chi-restraints excluded: chain i residue 49 THR Chi-restraints excluded: chain i residue 73 MET Chi-restraints excluded: chain i residue 86 ILE Chi-restraints excluded: chain i residue 95 TRP Chi-restraints excluded: chain i residue 105 ASN Chi-restraints excluded: chain i residue 128 ILE Chi-restraints excluded: chain i residue 219 ASN Chi-restraints excluded: chain i residue 234 GLU Chi-restraints excluded: chain j residue 73 MET Chi-restraints excluded: chain j residue 76 THR Chi-restraints excluded: chain j residue 79 ARG Chi-restraints excluded: chain j residue 86 ILE Chi-restraints excluded: chain j residue 95 TRP Chi-restraints excluded: chain j residue 229 VAL Chi-restraints excluded: chain j residue 234 GLU Chi-restraints excluded: chain j residue 264 LEU Chi-restraints excluded: chain k residue 73 MET Chi-restraints excluded: chain k residue 76 THR Chi-restraints excluded: chain k residue 86 ILE Chi-restraints excluded: chain k residue 95 TRP Chi-restraints excluded: chain k residue 105 ASN Chi-restraints excluded: chain k residue 165 VAL Chi-restraints excluded: chain k residue 219 ASN Chi-restraints excluded: chain k residue 229 VAL Chi-restraints excluded: chain l residue 49 THR Chi-restraints excluded: chain l residue 71 THR Chi-restraints excluded: chain l residue 73 MET Chi-restraints excluded: chain l residue 86 ILE Chi-restraints excluded: chain l residue 105 ASN Chi-restraints excluded: chain l residue 165 VAL Chi-restraints excluded: chain l residue 219 ASN Chi-restraints excluded: chain l residue 229 VAL Chi-restraints excluded: chain m residue 24 ILE Chi-restraints excluded: chain m residue 49 THR Chi-restraints excluded: chain m residue 73 MET Chi-restraints excluded: chain m residue 86 ILE Chi-restraints excluded: chain m residue 95 TRP Chi-restraints excluded: chain m residue 105 ASN Chi-restraints excluded: chain m residue 165 VAL Chi-restraints excluded: chain m residue 177 PHE Chi-restraints excluded: chain m residue 218 SER Chi-restraints excluded: chain m residue 219 ASN Chi-restraints excluded: chain m residue 245 VAL Chi-restraints excluded: chain m residue 254 MET Chi-restraints excluded: chain n residue 4 LEU Chi-restraints excluded: chain n residue 24 ILE Chi-restraints excluded: chain n residue 49 THR Chi-restraints excluded: chain n residue 73 MET Chi-restraints excluded: chain n residue 86 ILE Chi-restraints excluded: chain n residue 95 TRP Chi-restraints excluded: chain n residue 105 ASN Chi-restraints excluded: chain n residue 128 ILE Chi-restraints excluded: chain n residue 219 ASN Chi-restraints excluded: chain n residue 234 GLU Chi-restraints excluded: chain o residue 73 MET Chi-restraints excluded: chain o residue 76 THR Chi-restraints excluded: chain o residue 79 ARG Chi-restraints excluded: chain o residue 86 ILE Chi-restraints excluded: chain o residue 95 TRP Chi-restraints excluded: chain o residue 105 ASN Chi-restraints excluded: chain o residue 106 MET Chi-restraints excluded: chain o residue 229 VAL Chi-restraints excluded: chain o residue 234 GLU Chi-restraints excluded: chain o residue 254 MET Chi-restraints excluded: chain o residue 264 LEU Chi-restraints excluded: chain p residue 73 MET Chi-restraints excluded: chain p residue 76 THR Chi-restraints excluded: chain p residue 86 ILE Chi-restraints excluded: chain p residue 95 TRP Chi-restraints excluded: chain p residue 105 ASN Chi-restraints excluded: chain p residue 165 VAL Chi-restraints excluded: chain p residue 219 ASN Chi-restraints excluded: chain p residue 229 VAL Chi-restraints excluded: chain q residue 49 THR Chi-restraints excluded: chain q residue 71 THR Chi-restraints excluded: chain q residue 73 MET Chi-restraints excluded: chain q residue 86 ILE Chi-restraints excluded: chain q residue 105 ASN Chi-restraints excluded: chain q residue 165 VAL Chi-restraints excluded: chain q residue 219 ASN Chi-restraints excluded: chain r residue 24 ILE Chi-restraints excluded: chain r residue 49 THR Chi-restraints excluded: chain r residue 73 MET Chi-restraints excluded: chain r residue 86 ILE Chi-restraints excluded: chain r residue 95 TRP Chi-restraints excluded: chain r residue 105 ASN Chi-restraints excluded: chain r residue 165 VAL Chi-restraints excluded: chain r residue 177 PHE Chi-restraints excluded: chain r residue 218 SER Chi-restraints excluded: chain r residue 219 ASN Chi-restraints excluded: chain r residue 245 VAL Chi-restraints excluded: chain r residue 254 MET Chi-restraints excluded: chain s residue 4 LEU Chi-restraints excluded: chain s residue 24 ILE Chi-restraints excluded: chain s residue 49 THR Chi-restraints excluded: chain s residue 73 MET Chi-restraints excluded: chain s residue 86 ILE Chi-restraints excluded: chain s residue 95 TRP Chi-restraints excluded: chain s residue 105 ASN Chi-restraints excluded: chain s residue 128 ILE Chi-restraints excluded: chain s residue 219 ASN Chi-restraints excluded: chain s residue 234 GLU Chi-restraints excluded: chain t residue 73 MET Chi-restraints excluded: chain t residue 76 THR Chi-restraints excluded: chain t residue 79 ARG Chi-restraints excluded: chain t residue 86 ILE Chi-restraints excluded: chain t residue 95 TRP Chi-restraints excluded: chain t residue 229 VAL Chi-restraints excluded: chain t residue 234 GLU Chi-restraints excluded: chain t residue 254 MET Chi-restraints excluded: chain t residue 264 LEU Chi-restraints excluded: chain u residue 73 MET Chi-restraints excluded: chain u residue 76 THR Chi-restraints excluded: chain u residue 86 ILE Chi-restraints excluded: chain u residue 95 TRP Chi-restraints excluded: chain u residue 105 ASN Chi-restraints excluded: chain u residue 165 VAL Chi-restraints excluded: chain u residue 219 ASN Chi-restraints excluded: chain u residue 229 VAL Chi-restraints excluded: chain v residue 49 THR Chi-restraints excluded: chain v residue 71 THR Chi-restraints excluded: chain v residue 73 MET Chi-restraints excluded: chain v residue 86 ILE Chi-restraints excluded: chain v residue 105 ASN Chi-restraints excluded: chain v residue 165 VAL Chi-restraints excluded: chain v residue 219 ASN Chi-restraints excluded: chain w residue 24 ILE Chi-restraints excluded: chain w residue 49 THR Chi-restraints excluded: chain w residue 73 MET Chi-restraints excluded: chain w residue 82 LYS Chi-restraints excluded: chain w residue 86 ILE Chi-restraints excluded: chain w residue 95 TRP Chi-restraints excluded: chain w residue 105 ASN Chi-restraints excluded: chain w residue 165 VAL Chi-restraints excluded: chain w residue 177 PHE Chi-restraints excluded: chain w residue 218 SER Chi-restraints excluded: chain w residue 219 ASN Chi-restraints excluded: chain w residue 245 VAL Chi-restraints excluded: chain w residue 254 MET Chi-restraints excluded: chain x residue 4 LEU Chi-restraints excluded: chain x residue 24 ILE Chi-restraints excluded: chain x residue 49 THR Chi-restraints excluded: chain x residue 73 MET Chi-restraints excluded: chain x residue 86 ILE Chi-restraints excluded: chain x residue 128 ILE Chi-restraints excluded: chain x residue 219 ASN Chi-restraints excluded: chain x residue 234 GLU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1367 optimal weight: 5.9990 chunk 1440 optimal weight: 6.9990 chunk 1314 optimal weight: 10.0000 chunk 1401 optimal weight: 7.9990 chunk 843 optimal weight: 9.9990 chunk 610 optimal weight: 0.9990 chunk 1100 optimal weight: 0.8980 chunk 429 optimal weight: 0.0270 chunk 1266 optimal weight: 30.0000 chunk 1325 optimal weight: 5.9990 chunk 1396 optimal weight: 0.5980 overall best weight: 1.7042 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 104 HIS ** A 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 105 ASN B 270 HIS ** C 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 105 ASN E 104 HIS ** E 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 105 ASN ** F 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 105 ASN G 270 HIS H 105 ASN ** H 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 105 ASN J 105 ASN ** J 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 105 ASN ** K 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 105 ASN L 270 HIS M 105 ASN ** M 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 105 ASN O 105 ASN ** O 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 104 HIS ** P 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 105 ASN Q 270 HIS R 105 ASN ** R 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 105 ASN T 104 HIS ** T 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 105 ASN ** U 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 105 ASN V 270 HIS W 105 ASN ** W 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 105 ASN ** Y 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 105 ASN ** Z 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0 105 ASN 0 270 HIS 1 105 ASN ** 1 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 2 105 ASN 3 105 ASN ** 3 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4 105 ASN ** 4 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5 105 ASN 5 270 HIS 6 105 ASN ** 6 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 7 105 ASN 8 104 HIS ** 8 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 9 104 HIS ** 9 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 105 ASN a 270 HIS b 105 ASN ** b 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 105 ASN d 104 HIS ** d 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 105 ASN ** e 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 105 ASN f 270 HIS g 105 ASN ** g 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 105 ASN i 105 ASN ** i 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 104 HIS ** j 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 105 ASN k 270 HIS l 105 ASN ** l 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 105 ASN n 105 ASN ** n 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 105 ASN ** o 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p 105 ASN p 270 HIS q 105 ASN ** q 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 105 ASN s 105 ASN ** s 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 104 HIS ** t 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 105 ASN u 270 HIS v 105 ASN ** v 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** w 105 ASN x 104 HIS ** x 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 70 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8154 moved from start: 0.2550 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 124920 Z= 0.174 Angle : 0.599 7.898 169560 Z= 0.318 Chirality : 0.041 0.136 19080 Planarity : 0.004 0.034 22140 Dihedral : 5.080 28.822 17580 Min Nonbonded Distance : 2.228 Molprobity Statistics. All-atom Clashscore : 10.16 Ramachandran Plot: Outliers : 0.00 % Allowed : 11.93 % Favored : 88.07 % Rotamer: Outliers : 4.34 % Allowed : 21.05 % Favored : 74.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.15 (0.07), residues: 15660 helix: 2.30 (0.07), residues: 4980 sheet: -1.81 (0.08), residues: 3540 loop : -2.54 (0.07), residues: 7140 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP i 95 HIS 0.008 0.001 HIS x 104 PHE 0.011 0.002 PHE 9 91 TYR 0.013 0.001 TYR p 137 ARG 0.008 0.000 ARG 0 28 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31320 Ramachandran restraints generated. 15660 Oldfield, 0 Emsley, 15660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31320 Ramachandran restraints generated. 15660 Oldfield, 0 Emsley, 15660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3443 residues out of total 12900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 542 poor density : 2901 time to evaluate : 9.825 Fit side-chains REVERT: A 79 ARG cc_start: 0.7934 (OUTLIER) cc_final: 0.7224 (ptt180) REVERT: A 102 ARG cc_start: 0.8143 (ttp80) cc_final: 0.7835 (ttp80) REVERT: A 126 GLU cc_start: 0.8745 (tm-30) cc_final: 0.8366 (tm-30) REVERT: A 203 GLU cc_start: 0.8048 (tt0) cc_final: 0.7722 (tt0) REVERT: B 124 GLU cc_start: 0.7502 (tp30) cc_final: 0.7006 (tp30) REVERT: B 132 ASP cc_start: 0.8232 (t70) cc_final: 0.7855 (t0) REVERT: C 73 MET cc_start: 0.7961 (OUTLIER) cc_final: 0.7505 (mtm) REVERT: D 102 ARG cc_start: 0.8041 (ttp80) cc_final: 0.7693 (ttp-170) REVERT: D 125 ASP cc_start: 0.8716 (OUTLIER) cc_final: 0.8406 (t0) REVERT: D 177 PHE cc_start: 0.7898 (OUTLIER) cc_final: 0.7563 (p90) REVERT: E 73 MET cc_start: 0.7987 (OUTLIER) cc_final: 0.7767 (mtm) REVERT: E 126 GLU cc_start: 0.8709 (tm-30) cc_final: 0.8397 (tm-30) REVERT: F 79 ARG cc_start: 0.7934 (OUTLIER) cc_final: 0.7224 (ptt180) REVERT: F 126 GLU cc_start: 0.8741 (tm-30) cc_final: 0.8362 (tm-30) REVERT: F 203 GLU cc_start: 0.8047 (tt0) cc_final: 0.7740 (tt0) REVERT: G 124 GLU cc_start: 0.7508 (tp30) cc_final: 0.7009 (tp30) REVERT: G 132 ASP cc_start: 0.8232 (t70) cc_final: 0.7854 (t0) REVERT: H 73 MET cc_start: 0.7961 (OUTLIER) cc_final: 0.7499 (mtm) REVERT: I 102 ARG cc_start: 0.8038 (ttp80) cc_final: 0.7694 (ttp-170) REVERT: I 125 ASP cc_start: 0.8716 (OUTLIER) cc_final: 0.8408 (t0) REVERT: I 177 PHE cc_start: 0.7898 (OUTLIER) cc_final: 0.7563 (p90) REVERT: J 73 MET cc_start: 0.7984 (OUTLIER) cc_final: 0.7762 (mtm) REVERT: J 126 GLU cc_start: 0.8708 (tm-30) cc_final: 0.8360 (tm-30) REVERT: K 79 ARG cc_start: 0.7933 (OUTLIER) cc_final: 0.7226 (ptt180) REVERT: K 126 GLU cc_start: 0.8744 (tm-30) cc_final: 0.8368 (tm-30) REVERT: K 203 GLU cc_start: 0.8044 (tt0) cc_final: 0.7740 (tt0) REVERT: L 124 GLU cc_start: 0.7511 (tp30) cc_final: 0.7009 (tp30) REVERT: L 132 ASP cc_start: 0.8230 (t70) cc_final: 0.7855 (t0) REVERT: M 73 MET cc_start: 0.7963 (OUTLIER) cc_final: 0.7504 (mtm) REVERT: N 102 ARG cc_start: 0.8040 (ttp80) cc_final: 0.7692 (ttp-170) REVERT: N 125 ASP cc_start: 0.8718 (OUTLIER) cc_final: 0.8409 (t0) REVERT: N 177 PHE cc_start: 0.7897 (OUTLIER) cc_final: 0.7562 (p90) REVERT: O 73 MET cc_start: 0.7984 (OUTLIER) cc_final: 0.7763 (mtm) REVERT: O 126 GLU cc_start: 0.8704 (tm-30) cc_final: 0.8355 (tm-30) REVERT: P 79 ARG cc_start: 0.7935 (OUTLIER) cc_final: 0.7224 (ptt180) REVERT: P 102 ARG cc_start: 0.8143 (ttp80) cc_final: 0.7835 (ttp80) REVERT: P 126 GLU cc_start: 0.8743 (tm-30) cc_final: 0.8371 (tm-30) REVERT: P 203 GLU cc_start: 0.8056 (tt0) cc_final: 0.7728 (tt0) REVERT: Q 124 GLU cc_start: 0.7511 (tp30) cc_final: 0.7013 (tp30) REVERT: Q 132 ASP cc_start: 0.8231 (t70) cc_final: 0.7853 (t0) REVERT: R 73 MET cc_start: 0.7965 (OUTLIER) cc_final: 0.7507 (mtm) REVERT: S 102 ARG cc_start: 0.8040 (ttp80) cc_final: 0.7694 (ttp-170) REVERT: S 125 ASP cc_start: 0.8715 (OUTLIER) cc_final: 0.8407 (t0) REVERT: S 177 PHE cc_start: 0.7901 (OUTLIER) cc_final: 0.7564 (p90) REVERT: T 73 MET cc_start: 0.7985 (OUTLIER) cc_final: 0.7766 (mtm) REVERT: T 126 GLU cc_start: 0.8706 (tm-30) cc_final: 0.8396 (tm-30) REVERT: U 79 ARG cc_start: 0.7934 (OUTLIER) cc_final: 0.7224 (ptt180) REVERT: U 126 GLU cc_start: 0.8744 (tm-30) cc_final: 0.8370 (tm-30) REVERT: U 203 GLU cc_start: 0.8050 (tt0) cc_final: 0.7742 (tt0) REVERT: V 124 GLU cc_start: 0.7511 (tp30) cc_final: 0.7013 (tp30) REVERT: V 132 ASP cc_start: 0.8231 (t70) cc_final: 0.7852 (t0) REVERT: W 73 MET cc_start: 0.7966 (OUTLIER) cc_final: 0.7505 (mtm) REVERT: X 102 ARG cc_start: 0.8141 (ttp80) cc_final: 0.7600 (ttp-170) REVERT: X 125 ASP cc_start: 0.8714 (OUTLIER) cc_final: 0.8407 (t0) REVERT: X 177 PHE cc_start: 0.7900 (OUTLIER) cc_final: 0.7561 (p90) REVERT: Y 73 MET cc_start: 0.7983 (OUTLIER) cc_final: 0.7765 (mtm) REVERT: Y 126 GLU cc_start: 0.8706 (tm-30) cc_final: 0.8358 (tm-30) REVERT: Z 79 ARG cc_start: 0.7934 (OUTLIER) cc_final: 0.7226 (ptt180) REVERT: Z 126 GLU cc_start: 0.8745 (tm-30) cc_final: 0.8369 (tm-30) REVERT: Z 203 GLU cc_start: 0.8044 (tt0) cc_final: 0.7741 (tt0) REVERT: 0 124 GLU cc_start: 0.7509 (tp30) cc_final: 0.7008 (tp30) REVERT: 0 132 ASP cc_start: 0.8230 (t70) cc_final: 0.7855 (t0) REVERT: 1 73 MET cc_start: 0.7963 (OUTLIER) cc_final: 0.7503 (mtm) REVERT: 1 245 VAL cc_start: 0.9195 (t) cc_final: 0.8993 (p) REVERT: 2 102 ARG cc_start: 0.8039 (ttp80) cc_final: 0.7691 (ttp-170) REVERT: 2 125 ASP cc_start: 0.8717 (OUTLIER) cc_final: 0.8408 (t0) REVERT: 2 177 PHE cc_start: 0.7897 (OUTLIER) cc_final: 0.7563 (p90) REVERT: 3 73 MET cc_start: 0.7984 (OUTLIER) cc_final: 0.7762 (mtm) REVERT: 3 126 GLU cc_start: 0.8700 (tm-30) cc_final: 0.8352 (tm-30) REVERT: 4 79 ARG cc_start: 0.7935 (OUTLIER) cc_final: 0.7226 (ptt180) REVERT: 4 126 GLU cc_start: 0.8741 (tm-30) cc_final: 0.8364 (tm-30) REVERT: 4 203 GLU cc_start: 0.8046 (tt0) cc_final: 0.7741 (tt0) REVERT: 5 124 GLU cc_start: 0.7510 (tp30) cc_final: 0.7012 (tp30) REVERT: 5 132 ASP cc_start: 0.8231 (t70) cc_final: 0.7850 (t0) REVERT: 6 73 MET cc_start: 0.7961 (OUTLIER) cc_final: 0.7500 (mtm) REVERT: 7 102 ARG cc_start: 0.8039 (ttp80) cc_final: 0.7694 (ttp-170) REVERT: 7 125 ASP cc_start: 0.8715 (OUTLIER) cc_final: 0.8408 (t0) REVERT: 7 177 PHE cc_start: 0.7899 (OUTLIER) cc_final: 0.7563 (p90) REVERT: 8 73 MET cc_start: 0.7984 (OUTLIER) cc_final: 0.7762 (mtm) REVERT: 8 126 GLU cc_start: 0.8707 (tm-30) cc_final: 0.8398 (tm-30) REVERT: 8 203 GLU cc_start: 0.7957 (tt0) cc_final: 0.7750 (tt0) REVERT: 9 79 ARG cc_start: 0.7932 (OUTLIER) cc_final: 0.7224 (ptt180) REVERT: 9 102 ARG cc_start: 0.8143 (ttp80) cc_final: 0.7836 (ttp80) REVERT: 9 126 GLU cc_start: 0.8746 (tm-30) cc_final: 0.8367 (tm-30) REVERT: 9 203 GLU cc_start: 0.8046 (tt0) cc_final: 0.7722 (tt0) REVERT: a 124 GLU cc_start: 0.7505 (tp30) cc_final: 0.7008 (tp30) REVERT: a 132 ASP cc_start: 0.8230 (t70) cc_final: 0.7853 (t0) REVERT: b 73 MET cc_start: 0.7959 (OUTLIER) cc_final: 0.7504 (mtm) REVERT: b 245 VAL cc_start: 0.9195 (t) cc_final: 0.8994 (p) REVERT: c 102 ARG cc_start: 0.8041 (ttp80) cc_final: 0.7692 (ttp-170) REVERT: c 125 ASP cc_start: 0.8715 (OUTLIER) cc_final: 0.8407 (t0) REVERT: c 177 PHE cc_start: 0.7899 (OUTLIER) cc_final: 0.7563 (p90) REVERT: d 73 MET cc_start: 0.7987 (OUTLIER) cc_final: 0.7767 (mtm) REVERT: d 126 GLU cc_start: 0.8704 (tm-30) cc_final: 0.8393 (tm-30) REVERT: d 203 GLU cc_start: 0.7949 (tt0) cc_final: 0.7745 (tt0) REVERT: e 79 ARG cc_start: 0.7934 (OUTLIER) cc_final: 0.7227 (ptt180) REVERT: e 126 GLU cc_start: 0.8744 (tm-30) cc_final: 0.8368 (tm-30) REVERT: e 203 GLU cc_start: 0.8044 (tt0) cc_final: 0.7741 (tt0) REVERT: f 124 GLU cc_start: 0.7512 (tp30) cc_final: 0.7009 (tp30) REVERT: f 132 ASP cc_start: 0.8230 (t70) cc_final: 0.7852 (t0) REVERT: g 73 MET cc_start: 0.7963 (OUTLIER) cc_final: 0.7503 (mtm) REVERT: g 245 VAL cc_start: 0.9194 (t) cc_final: 0.8994 (p) REVERT: h 102 ARG cc_start: 0.8039 (ttp80) cc_final: 0.7691 (ttp-170) REVERT: h 125 ASP cc_start: 0.8717 (OUTLIER) cc_final: 0.8408 (t0) REVERT: h 177 PHE cc_start: 0.7898 (OUTLIER) cc_final: 0.7564 (p90) REVERT: i 73 MET cc_start: 0.7983 (OUTLIER) cc_final: 0.7763 (mtm) REVERT: i 126 GLU cc_start: 0.8700 (tm-30) cc_final: 0.8352 (tm-30) REVERT: j 79 ARG cc_start: 0.7934 (OUTLIER) cc_final: 0.7224 (ptt180) REVERT: j 102 ARG cc_start: 0.8142 (ttp80) cc_final: 0.7836 (ttp80) REVERT: j 126 GLU cc_start: 0.8742 (tm-30) cc_final: 0.8371 (tm-30) REVERT: j 203 GLU cc_start: 0.8056 (tt0) cc_final: 0.7729 (tt0) REVERT: k 124 GLU cc_start: 0.7510 (tp30) cc_final: 0.7013 (tp30) REVERT: k 132 ASP cc_start: 0.8231 (t70) cc_final: 0.7853 (t0) REVERT: l 73 MET cc_start: 0.7964 (OUTLIER) cc_final: 0.7506 (mtm) REVERT: l 245 VAL cc_start: 0.9194 (t) cc_final: 0.8994 (p) REVERT: m 102 ARG cc_start: 0.8039 (ttp80) cc_final: 0.7693 (ttp-170) REVERT: m 125 ASP cc_start: 0.8714 (OUTLIER) cc_final: 0.8406 (t0) REVERT: m 177 PHE cc_start: 0.7900 (OUTLIER) cc_final: 0.7562 (p90) REVERT: n 73 MET cc_start: 0.7983 (OUTLIER) cc_final: 0.7765 (mtm) REVERT: n 126 GLU cc_start: 0.8702 (tm-30) cc_final: 0.8353 (tm-30) REVERT: o 79 ARG cc_start: 0.7934 (OUTLIER) cc_final: 0.7224 (ptt180) REVERT: o 126 GLU cc_start: 0.8741 (tm-30) cc_final: 0.8364 (tm-30) REVERT: o 203 GLU cc_start: 0.8045 (tt0) cc_final: 0.7721 (tt0) REVERT: p 124 GLU cc_start: 0.7505 (tp30) cc_final: 0.7006 (tp30) REVERT: p 132 ASP cc_start: 0.8232 (t70) cc_final: 0.7855 (t0) REVERT: q 73 MET cc_start: 0.7962 (OUTLIER) cc_final: 0.7506 (mtm) REVERT: r 102 ARG cc_start: 0.8040 (ttp80) cc_final: 0.7691 (ttp-170) REVERT: r 125 ASP cc_start: 0.8716 (OUTLIER) cc_final: 0.8407 (t0) REVERT: r 177 PHE cc_start: 0.7898 (OUTLIER) cc_final: 0.7561 (p90) REVERT: s 73 MET cc_start: 0.7986 (OUTLIER) cc_final: 0.7765 (mtm) REVERT: s 126 GLU cc_start: 0.8704 (tm-30) cc_final: 0.8355 (tm-30) REVERT: t 79 ARG cc_start: 0.7934 (OUTLIER) cc_final: 0.7225 (ptt180) REVERT: t 102 ARG cc_start: 0.8144 (ttp80) cc_final: 0.7836 (ttp80) REVERT: t 126 GLU cc_start: 0.8740 (tm-30) cc_final: 0.8366 (tm-30) REVERT: t 203 GLU cc_start: 0.8053 (tt0) cc_final: 0.7725 (tt0) REVERT: u 124 GLU cc_start: 0.7508 (tp30) cc_final: 0.7010 (tp30) REVERT: u 132 ASP cc_start: 0.8229 (t70) cc_final: 0.7849 (t0) REVERT: v 73 MET cc_start: 0.7960 (OUTLIER) cc_final: 0.7500 (mtm) REVERT: w 102 ARG cc_start: 0.8039 (ttp80) cc_final: 0.7694 (ttp-170) REVERT: w 125 ASP cc_start: 0.8716 (OUTLIER) cc_final: 0.8407 (t0) REVERT: w 177 PHE cc_start: 0.7898 (OUTLIER) cc_final: 0.7565 (p90) REVERT: x 73 MET cc_start: 0.7985 (OUTLIER) cc_final: 0.7763 (mtm) REVERT: x 126 GLU cc_start: 0.8707 (tm-30) cc_final: 0.8397 (tm-30) outliers start: 542 outliers final: 403 residues processed: 3233 average time/residue: 0.9508 time to fit residues: 5422.1497 Evaluate side-chains 3169 residues out of total 12900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 463 poor density : 2706 time to evaluate : 9.965 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 73 MET Chi-restraints excluded: chain A residue 76 THR Chi-restraints excluded: chain A residue 79 ARG Chi-restraints excluded: chain A residue 86 ILE Chi-restraints excluded: chain A residue 229 VAL Chi-restraints excluded: chain A residue 234 GLU Chi-restraints excluded: chain A residue 254 MET Chi-restraints excluded: chain A residue 264 LEU Chi-restraints excluded: chain B residue 76 THR Chi-restraints excluded: chain B residue 86 ILE Chi-restraints excluded: chain B residue 105 ASN Chi-restraints excluded: chain B residue 165 VAL Chi-restraints excluded: chain B residue 219 ASN Chi-restraints excluded: chain B residue 229 VAL Chi-restraints excluded: chain C residue 49 THR Chi-restraints excluded: chain C residue 71 THR Chi-restraints excluded: chain C residue 73 MET Chi-restraints excluded: chain C residue 86 ILE Chi-restraints excluded: chain C residue 165 VAL Chi-restraints excluded: chain C residue 219 ASN Chi-restraints excluded: chain D residue 49 THR Chi-restraints excluded: chain D residue 82 LYS Chi-restraints excluded: chain D residue 86 ILE Chi-restraints excluded: chain D residue 105 ASN Chi-restraints excluded: chain D residue 125 ASP Chi-restraints excluded: chain D residue 165 VAL Chi-restraints excluded: chain D residue 177 PHE Chi-restraints excluded: chain D residue 191 GLN Chi-restraints excluded: chain D residue 245 VAL Chi-restraints excluded: chain D residue 254 MET Chi-restraints excluded: chain E residue 4 LEU Chi-restraints excluded: chain E residue 49 THR Chi-restraints excluded: chain E residue 73 MET Chi-restraints excluded: chain E residue 124 GLU Chi-restraints excluded: chain E residue 128 ILE Chi-restraints excluded: chain E residue 219 ASN Chi-restraints excluded: chain F residue 73 MET Chi-restraints excluded: chain F residue 76 THR Chi-restraints excluded: chain F residue 79 ARG Chi-restraints excluded: chain F residue 86 ILE Chi-restraints excluded: chain F residue 105 ASN Chi-restraints excluded: chain F residue 106 MET Chi-restraints excluded: chain F residue 125 ASP Chi-restraints excluded: chain F residue 229 VAL Chi-restraints excluded: chain F residue 234 GLU Chi-restraints excluded: chain F residue 254 MET Chi-restraints excluded: chain F residue 264 LEU Chi-restraints excluded: chain G residue 76 THR Chi-restraints excluded: chain G residue 86 ILE Chi-restraints excluded: chain G residue 105 ASN Chi-restraints excluded: chain G residue 165 VAL Chi-restraints excluded: chain G residue 219 ASN Chi-restraints excluded: chain G residue 229 VAL Chi-restraints excluded: chain H residue 49 THR Chi-restraints excluded: chain H residue 71 THR Chi-restraints excluded: chain H residue 73 MET Chi-restraints excluded: chain H residue 86 ILE Chi-restraints excluded: chain H residue 105 ASN Chi-restraints excluded: chain H residue 165 VAL Chi-restraints excluded: chain H residue 219 ASN Chi-restraints excluded: chain I residue 49 THR Chi-restraints excluded: chain I residue 86 ILE Chi-restraints excluded: chain I residue 105 ASN Chi-restraints excluded: chain I residue 125 ASP Chi-restraints excluded: chain I residue 165 VAL Chi-restraints excluded: chain I residue 177 PHE Chi-restraints excluded: chain I residue 191 GLN Chi-restraints excluded: chain I residue 245 VAL Chi-restraints excluded: chain I residue 254 MET Chi-restraints excluded: chain J residue 4 LEU Chi-restraints excluded: chain J residue 49 THR Chi-restraints excluded: chain J residue 73 MET Chi-restraints excluded: chain J residue 105 ASN Chi-restraints excluded: chain J residue 106 MET Chi-restraints excluded: chain J residue 124 GLU Chi-restraints excluded: chain J residue 128 ILE Chi-restraints excluded: chain J residue 219 ASN Chi-restraints excluded: chain K residue 73 MET Chi-restraints excluded: chain K residue 76 THR Chi-restraints excluded: chain K residue 79 ARG Chi-restraints excluded: chain K residue 86 ILE Chi-restraints excluded: chain K residue 105 ASN Chi-restraints excluded: chain K residue 106 MET Chi-restraints excluded: chain K residue 229 VAL Chi-restraints excluded: chain K residue 234 GLU Chi-restraints excluded: chain K residue 254 MET Chi-restraints excluded: chain K residue 264 LEU Chi-restraints excluded: chain L residue 76 THR Chi-restraints excluded: chain L residue 86 ILE Chi-restraints excluded: chain L residue 105 ASN Chi-restraints excluded: chain L residue 165 VAL Chi-restraints excluded: chain L residue 219 ASN Chi-restraints excluded: chain L residue 229 VAL Chi-restraints excluded: chain M residue 49 THR Chi-restraints excluded: chain M residue 71 THR Chi-restraints excluded: chain M residue 73 MET Chi-restraints excluded: chain M residue 86 ILE Chi-restraints excluded: chain M residue 105 ASN Chi-restraints excluded: chain M residue 165 VAL Chi-restraints excluded: chain M residue 219 ASN Chi-restraints excluded: chain N residue 49 THR Chi-restraints excluded: chain N residue 86 ILE Chi-restraints excluded: chain N residue 105 ASN Chi-restraints excluded: chain N residue 125 ASP Chi-restraints excluded: chain N residue 165 VAL Chi-restraints excluded: chain N residue 177 PHE Chi-restraints excluded: chain N residue 191 GLN Chi-restraints excluded: chain N residue 245 VAL Chi-restraints excluded: chain N residue 254 MET Chi-restraints excluded: chain O residue 4 LEU Chi-restraints excluded: chain O residue 49 THR Chi-restraints excluded: chain O residue 73 MET Chi-restraints excluded: chain O residue 105 ASN Chi-restraints excluded: chain O residue 106 MET Chi-restraints excluded: chain O residue 124 GLU Chi-restraints excluded: chain O residue 128 ILE Chi-restraints excluded: chain O residue 219 ASN Chi-restraints excluded: chain P residue 73 MET Chi-restraints excluded: chain P residue 76 THR Chi-restraints excluded: chain P residue 79 ARG Chi-restraints excluded: chain P residue 86 ILE Chi-restraints excluded: chain P residue 229 VAL Chi-restraints excluded: chain P residue 234 GLU Chi-restraints excluded: chain P residue 254 MET Chi-restraints excluded: chain P residue 264 LEU Chi-restraints excluded: chain Q residue 76 THR Chi-restraints excluded: chain Q residue 86 ILE Chi-restraints excluded: chain Q residue 105 ASN Chi-restraints excluded: chain Q residue 165 VAL Chi-restraints excluded: chain Q residue 219 ASN Chi-restraints excluded: chain Q residue 229 VAL Chi-restraints excluded: chain R residue 49 THR Chi-restraints excluded: chain R residue 71 THR Chi-restraints excluded: chain R residue 73 MET Chi-restraints excluded: chain R residue 86 ILE Chi-restraints excluded: chain R residue 105 ASN Chi-restraints excluded: chain R residue 165 VAL Chi-restraints excluded: chain R residue 219 ASN Chi-restraints excluded: chain S residue 49 THR Chi-restraints excluded: chain S residue 86 ILE Chi-restraints excluded: chain S residue 105 ASN Chi-restraints excluded: chain S residue 125 ASP Chi-restraints excluded: chain S residue 165 VAL Chi-restraints excluded: chain S residue 177 PHE Chi-restraints excluded: chain S residue 191 GLN Chi-restraints excluded: chain S residue 245 VAL Chi-restraints excluded: chain S residue 254 MET Chi-restraints excluded: chain T residue 4 LEU Chi-restraints excluded: chain T residue 49 THR Chi-restraints excluded: chain T residue 73 MET Chi-restraints excluded: chain T residue 124 GLU Chi-restraints excluded: chain T residue 128 ILE Chi-restraints excluded: chain T residue 219 ASN Chi-restraints excluded: chain U residue 73 MET Chi-restraints excluded: chain U residue 76 THR Chi-restraints excluded: chain U residue 79 ARG Chi-restraints excluded: chain U residue 86 ILE Chi-restraints excluded: chain U residue 105 ASN Chi-restraints excluded: chain U residue 106 MET Chi-restraints excluded: chain U residue 229 VAL Chi-restraints excluded: chain U residue 234 GLU Chi-restraints excluded: chain U residue 254 MET Chi-restraints excluded: chain U residue 264 LEU Chi-restraints excluded: chain V residue 76 THR Chi-restraints excluded: chain V residue 86 ILE Chi-restraints excluded: chain V residue 105 ASN Chi-restraints excluded: chain V residue 165 VAL Chi-restraints excluded: chain V residue 219 ASN Chi-restraints excluded: chain V residue 229 VAL Chi-restraints excluded: chain W residue 71 THR Chi-restraints excluded: chain W residue 73 MET Chi-restraints excluded: chain W residue 86 ILE Chi-restraints excluded: chain W residue 105 ASN Chi-restraints excluded: chain W residue 165 VAL Chi-restraints excluded: chain W residue 219 ASN Chi-restraints excluded: chain X residue 49 THR Chi-restraints excluded: chain X residue 86 ILE Chi-restraints excluded: chain X residue 125 ASP Chi-restraints excluded: chain X residue 165 VAL Chi-restraints excluded: chain X residue 177 PHE Chi-restraints excluded: chain X residue 191 GLN Chi-restraints excluded: chain X residue 245 VAL Chi-restraints excluded: chain X residue 254 MET Chi-restraints excluded: chain Y residue 4 LEU Chi-restraints excluded: chain Y residue 49 THR Chi-restraints excluded: chain Y residue 73 MET Chi-restraints excluded: chain Y residue 105 ASN Chi-restraints excluded: chain Y residue 106 MET Chi-restraints excluded: chain Y residue 124 GLU Chi-restraints excluded: chain Y residue 128 ILE Chi-restraints excluded: chain Y residue 219 ASN Chi-restraints excluded: chain Z residue 73 MET Chi-restraints excluded: chain Z residue 76 THR Chi-restraints excluded: chain Z residue 79 ARG Chi-restraints excluded: chain Z residue 86 ILE Chi-restraints excluded: chain Z residue 105 ASN Chi-restraints excluded: chain Z residue 106 MET Chi-restraints excluded: chain Z residue 229 VAL Chi-restraints excluded: chain Z residue 234 GLU Chi-restraints excluded: chain Z residue 254 MET Chi-restraints excluded: chain Z residue 264 LEU Chi-restraints excluded: chain 0 residue 76 THR Chi-restraints excluded: chain 0 residue 86 ILE Chi-restraints excluded: chain 0 residue 105 ASN Chi-restraints excluded: chain 0 residue 165 VAL Chi-restraints excluded: chain 0 residue 219 ASN Chi-restraints excluded: chain 0 residue 229 VAL Chi-restraints excluded: chain 1 residue 49 THR Chi-restraints excluded: chain 1 residue 71 THR Chi-restraints excluded: chain 1 residue 73 MET Chi-restraints excluded: chain 1 residue 86 ILE Chi-restraints excluded: chain 1 residue 105 ASN Chi-restraints excluded: chain 1 residue 165 VAL Chi-restraints excluded: chain 1 residue 219 ASN Chi-restraints excluded: chain 1 residue 254 MET Chi-restraints excluded: chain 2 residue 49 THR Chi-restraints excluded: chain 2 residue 86 ILE Chi-restraints excluded: chain 2 residue 105 ASN Chi-restraints excluded: chain 2 residue 125 ASP Chi-restraints excluded: chain 2 residue 165 VAL Chi-restraints excluded: chain 2 residue 177 PHE Chi-restraints excluded: chain 2 residue 191 GLN Chi-restraints excluded: chain 2 residue 245 VAL Chi-restraints excluded: chain 2 residue 254 MET Chi-restraints excluded: chain 3 residue 4 LEU Chi-restraints excluded: chain 3 residue 49 THR Chi-restraints excluded: chain 3 residue 73 MET Chi-restraints excluded: chain 3 residue 105 ASN Chi-restraints excluded: chain 3 residue 106 MET Chi-restraints excluded: chain 3 residue 124 GLU Chi-restraints excluded: chain 3 residue 128 ILE Chi-restraints excluded: chain 3 residue 219 ASN Chi-restraints excluded: chain 4 residue 73 MET Chi-restraints excluded: chain 4 residue 76 THR Chi-restraints excluded: chain 4 residue 79 ARG Chi-restraints excluded: chain 4 residue 86 ILE Chi-restraints excluded: chain 4 residue 105 ASN Chi-restraints excluded: chain 4 residue 106 MET Chi-restraints excluded: chain 4 residue 229 VAL Chi-restraints excluded: chain 4 residue 234 GLU Chi-restraints excluded: chain 4 residue 254 MET Chi-restraints excluded: chain 4 residue 264 LEU Chi-restraints excluded: chain 5 residue 76 THR Chi-restraints excluded: chain 5 residue 86 ILE Chi-restraints excluded: chain 5 residue 105 ASN Chi-restraints excluded: chain 5 residue 165 VAL Chi-restraints excluded: chain 5 residue 219 ASN Chi-restraints excluded: chain 5 residue 229 VAL Chi-restraints excluded: chain 6 residue 49 THR Chi-restraints excluded: chain 6 residue 71 THR Chi-restraints excluded: chain 6 residue 73 MET Chi-restraints excluded: chain 6 residue 86 ILE Chi-restraints excluded: chain 6 residue 105 ASN Chi-restraints excluded: chain 6 residue 165 VAL Chi-restraints excluded: chain 6 residue 219 ASN Chi-restraints excluded: chain 7 residue 49 THR Chi-restraints excluded: chain 7 residue 82 LYS Chi-restraints excluded: chain 7 residue 86 ILE Chi-restraints excluded: chain 7 residue 105 ASN Chi-restraints excluded: chain 7 residue 125 ASP Chi-restraints excluded: chain 7 residue 165 VAL Chi-restraints excluded: chain 7 residue 177 PHE Chi-restraints excluded: chain 7 residue 191 GLN Chi-restraints excluded: chain 7 residue 245 VAL Chi-restraints excluded: chain 7 residue 254 MET Chi-restraints excluded: chain 8 residue 4 LEU Chi-restraints excluded: chain 8 residue 49 THR Chi-restraints excluded: chain 8 residue 73 MET Chi-restraints excluded: chain 8 residue 124 GLU Chi-restraints excluded: chain 8 residue 128 ILE Chi-restraints excluded: chain 8 residue 219 ASN Chi-restraints excluded: chain 9 residue 73 MET Chi-restraints excluded: chain 9 residue 76 THR Chi-restraints excluded: chain 9 residue 79 ARG Chi-restraints excluded: chain 9 residue 86 ILE Chi-restraints excluded: chain 9 residue 229 VAL Chi-restraints excluded: chain 9 residue 234 GLU Chi-restraints excluded: chain 9 residue 254 MET Chi-restraints excluded: chain 9 residue 264 LEU Chi-restraints excluded: chain a residue 76 THR Chi-restraints excluded: chain a residue 86 ILE Chi-restraints excluded: chain a residue 105 ASN Chi-restraints excluded: chain a residue 165 VAL Chi-restraints excluded: chain a residue 219 ASN Chi-restraints excluded: chain a residue 229 VAL Chi-restraints excluded: chain b residue 49 THR Chi-restraints excluded: chain b residue 71 THR Chi-restraints excluded: chain b residue 73 MET Chi-restraints excluded: chain b residue 86 ILE Chi-restraints excluded: chain b residue 105 ASN Chi-restraints excluded: chain b residue 165 VAL Chi-restraints excluded: chain b residue 219 ASN Chi-restraints excluded: chain c residue 49 THR Chi-restraints excluded: chain c residue 82 LYS Chi-restraints excluded: chain c residue 86 ILE Chi-restraints excluded: chain c residue 105 ASN Chi-restraints excluded: chain c residue 125 ASP Chi-restraints excluded: chain c residue 165 VAL Chi-restraints excluded: chain c residue 177 PHE Chi-restraints excluded: chain c residue 191 GLN Chi-restraints excluded: chain c residue 245 VAL Chi-restraints excluded: chain c residue 254 MET Chi-restraints excluded: chain d residue 4 LEU Chi-restraints excluded: chain d residue 49 THR Chi-restraints excluded: chain d residue 73 MET Chi-restraints excluded: chain d residue 124 GLU Chi-restraints excluded: chain d residue 128 ILE Chi-restraints excluded: chain d residue 219 ASN Chi-restraints excluded: chain e residue 73 MET Chi-restraints excluded: chain e residue 76 THR Chi-restraints excluded: chain e residue 79 ARG Chi-restraints excluded: chain e residue 86 ILE Chi-restraints excluded: chain e residue 105 ASN Chi-restraints excluded: chain e residue 106 MET Chi-restraints excluded: chain e residue 229 VAL Chi-restraints excluded: chain e residue 234 GLU Chi-restraints excluded: chain e residue 254 MET Chi-restraints excluded: chain e residue 264 LEU Chi-restraints excluded: chain f residue 76 THR Chi-restraints excluded: chain f residue 86 ILE Chi-restraints excluded: chain f residue 105 ASN Chi-restraints excluded: chain f residue 165 VAL Chi-restraints excluded: chain f residue 219 ASN Chi-restraints excluded: chain f residue 229 VAL Chi-restraints excluded: chain g residue 49 THR Chi-restraints excluded: chain g residue 71 THR Chi-restraints excluded: chain g residue 73 MET Chi-restraints excluded: chain g residue 86 ILE Chi-restraints excluded: chain g residue 105 ASN Chi-restraints excluded: chain g residue 165 VAL Chi-restraints excluded: chain g residue 219 ASN Chi-restraints excluded: chain h residue 49 THR Chi-restraints excluded: chain h residue 86 ILE Chi-restraints excluded: chain h residue 105 ASN Chi-restraints excluded: chain h residue 125 ASP Chi-restraints excluded: chain h residue 165 VAL Chi-restraints excluded: chain h residue 177 PHE Chi-restraints excluded: chain h residue 191 GLN Chi-restraints excluded: chain h residue 245 VAL Chi-restraints excluded: chain h residue 254 MET Chi-restraints excluded: chain i residue 4 LEU Chi-restraints excluded: chain i residue 49 THR Chi-restraints excluded: chain i residue 73 MET Chi-restraints excluded: chain i residue 105 ASN Chi-restraints excluded: chain i residue 106 MET Chi-restraints excluded: chain i residue 124 GLU Chi-restraints excluded: chain i residue 128 ILE Chi-restraints excluded: chain i residue 219 ASN Chi-restraints excluded: chain j residue 73 MET Chi-restraints excluded: chain j residue 76 THR Chi-restraints excluded: chain j residue 79 ARG Chi-restraints excluded: chain j residue 86 ILE Chi-restraints excluded: chain j residue 229 VAL Chi-restraints excluded: chain j residue 234 GLU Chi-restraints excluded: chain j residue 254 MET Chi-restraints excluded: chain j residue 264 LEU Chi-restraints excluded: chain k residue 76 THR Chi-restraints excluded: chain k residue 86 ILE Chi-restraints excluded: chain k residue 105 ASN Chi-restraints excluded: chain k residue 165 VAL Chi-restraints excluded: chain k residue 219 ASN Chi-restraints excluded: chain k residue 229 VAL Chi-restraints excluded: chain l residue 49 THR Chi-restraints excluded: chain l residue 71 THR Chi-restraints excluded: chain l residue 73 MET Chi-restraints excluded: chain l residue 86 ILE Chi-restraints excluded: chain l residue 105 ASN Chi-restraints excluded: chain l residue 165 VAL Chi-restraints excluded: chain l residue 219 ASN Chi-restraints excluded: chain m residue 49 THR Chi-restraints excluded: chain m residue 86 ILE Chi-restraints excluded: chain m residue 105 ASN Chi-restraints excluded: chain m residue 125 ASP Chi-restraints excluded: chain m residue 165 VAL Chi-restraints excluded: chain m residue 177 PHE Chi-restraints excluded: chain m residue 191 GLN Chi-restraints excluded: chain m residue 245 VAL Chi-restraints excluded: chain m residue 254 MET Chi-restraints excluded: chain n residue 4 LEU Chi-restraints excluded: chain n residue 49 THR Chi-restraints excluded: chain n residue 73 MET Chi-restraints excluded: chain n residue 105 ASN Chi-restraints excluded: chain n residue 106 MET Chi-restraints excluded: chain n residue 124 GLU Chi-restraints excluded: chain n residue 128 ILE Chi-restraints excluded: chain n residue 219 ASN Chi-restraints excluded: chain o residue 73 MET Chi-restraints excluded: chain o residue 76 THR Chi-restraints excluded: chain o residue 79 ARG Chi-restraints excluded: chain o residue 86 ILE Chi-restraints excluded: chain o residue 105 ASN Chi-restraints excluded: chain o residue 106 MET Chi-restraints excluded: chain o residue 229 VAL Chi-restraints excluded: chain o residue 234 GLU Chi-restraints excluded: chain o residue 254 MET Chi-restraints excluded: chain o residue 264 LEU Chi-restraints excluded: chain p residue 76 THR Chi-restraints excluded: chain p residue 86 ILE Chi-restraints excluded: chain p residue 105 ASN Chi-restraints excluded: chain p residue 165 VAL Chi-restraints excluded: chain p residue 219 ASN Chi-restraints excluded: chain p residue 229 VAL Chi-restraints excluded: chain q residue 49 THR Chi-restraints excluded: chain q residue 71 THR Chi-restraints excluded: chain q residue 73 MET Chi-restraints excluded: chain q residue 86 ILE Chi-restraints excluded: chain q residue 105 ASN Chi-restraints excluded: chain q residue 165 VAL Chi-restraints excluded: chain q residue 219 ASN Chi-restraints excluded: chain r residue 49 THR Chi-restraints excluded: chain r residue 86 ILE Chi-restraints excluded: chain r residue 105 ASN Chi-restraints excluded: chain r residue 125 ASP Chi-restraints excluded: chain r residue 165 VAL Chi-restraints excluded: chain r residue 177 PHE Chi-restraints excluded: chain r residue 191 GLN Chi-restraints excluded: chain r residue 245 VAL Chi-restraints excluded: chain r residue 254 MET Chi-restraints excluded: chain s residue 4 LEU Chi-restraints excluded: chain s residue 49 THR Chi-restraints excluded: chain s residue 73 MET Chi-restraints excluded: chain s residue 105 ASN Chi-restraints excluded: chain s residue 106 MET Chi-restraints excluded: chain s residue 124 GLU Chi-restraints excluded: chain s residue 128 ILE Chi-restraints excluded: chain s residue 219 ASN Chi-restraints excluded: chain t residue 73 MET Chi-restraints excluded: chain t residue 76 THR Chi-restraints excluded: chain t residue 79 ARG Chi-restraints excluded: chain t residue 86 ILE Chi-restraints excluded: chain t residue 229 VAL Chi-restraints excluded: chain t residue 234 GLU Chi-restraints excluded: chain t residue 254 MET Chi-restraints excluded: chain t residue 264 LEU Chi-restraints excluded: chain u residue 76 THR Chi-restraints excluded: chain u residue 86 ILE Chi-restraints excluded: chain u residue 105 ASN Chi-restraints excluded: chain u residue 165 VAL Chi-restraints excluded: chain u residue 219 ASN Chi-restraints excluded: chain u residue 229 VAL Chi-restraints excluded: chain v residue 49 THR Chi-restraints excluded: chain v residue 71 THR Chi-restraints excluded: chain v residue 73 MET Chi-restraints excluded: chain v residue 86 ILE Chi-restraints excluded: chain v residue 105 ASN Chi-restraints excluded: chain v residue 165 VAL Chi-restraints excluded: chain v residue 219 ASN Chi-restraints excluded: chain w residue 49 THR Chi-restraints excluded: chain w residue 82 LYS Chi-restraints excluded: chain w residue 86 ILE Chi-restraints excluded: chain w residue 105 ASN Chi-restraints excluded: chain w residue 125 ASP Chi-restraints excluded: chain w residue 165 VAL Chi-restraints excluded: chain w residue 177 PHE Chi-restraints excluded: chain w residue 191 GLN Chi-restraints excluded: chain w residue 245 VAL Chi-restraints excluded: chain w residue 254 MET Chi-restraints excluded: chain x residue 4 LEU Chi-restraints excluded: chain x residue 49 THR Chi-restraints excluded: chain x residue 73 MET Chi-restraints excluded: chain x residue 124 GLU Chi-restraints excluded: chain x residue 128 ILE Chi-restraints excluded: chain x residue 219 ASN Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 920 optimal weight: 6.9990 chunk 1481 optimal weight: 8.9990 chunk 904 optimal weight: 0.1980 chunk 702 optimal weight: 10.0000 chunk 1029 optimal weight: 8.9990 chunk 1554 optimal weight: 4.9990 chunk 1430 optimal weight: 20.0000 chunk 1237 optimal weight: 1.9990 chunk 128 optimal weight: 10.0000 chunk 955 optimal weight: 5.9990 chunk 758 optimal weight: 0.9980 overall best weight: 2.8386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 104 HIS ** A 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 105 ASN ** C 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 105 ASN ** E 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 105 ASN H 105 ASN ** H 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 105 ASN ** J 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 105 ASN M 105 ASN ** M 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 105 ASN ** O 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 104 HIS ** P 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 105 ASN ** R 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 105 ASN ** T 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 105 ASN W 105 ASN ** W 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 104 HIS Y 105 ASN ** Y 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0 105 ASN 1 105 ASN ** 1 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 3 105 ASN ** 3 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5 105 ASN 6 105 ASN ** 6 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 7 105 ASN ** 8 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 9 104 HIS ** 9 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 105 ASN b 105 ASN ** b 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 105 ASN ** d 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 105 ASN ** g 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** i 105 ASN ** i 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 104 HIS ** j 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 105 ASN l 105 ASN ** l 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 105 ASN n 105 ASN ** n 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p 105 ASN q 105 ASN ** q 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 105 ASN ** s 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 104 HIS ** t 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 105 ASN v 105 ASN ** v 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** w 105 ASN ** x 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 40 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8164 moved from start: 0.2611 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 124920 Z= 0.212 Angle : 0.612 9.639 169560 Z= 0.321 Chirality : 0.041 0.126 19080 Planarity : 0.004 0.036 22140 Dihedral : 5.041 28.485 17580 Min Nonbonded Distance : 2.231 Molprobity Statistics. All-atom Clashscore : 10.14 Ramachandran Plot: Outliers : 0.00 % Allowed : 12.52 % Favored : 87.48 % Rotamer: Outliers : 4.16 % Allowed : 21.88 % Favored : 73.96 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.08 (0.07), residues: 15660 helix: 2.40 (0.07), residues: 4980 sheet: -1.76 (0.08), residues: 3540 loop : -2.54 (0.07), residues: 7140 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP T 95 HIS 0.006 0.001 HIS A 104 PHE 0.031 0.002 PHE T 161 TYR 0.018 0.001 TYR d 137 ARG 0.008 0.000 ARG H 28 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31320 Ramachandran restraints generated. 15660 Oldfield, 0 Emsley, 15660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31320 Ramachandran restraints generated. 15660 Oldfield, 0 Emsley, 15660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3193 residues out of total 12900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 519 poor density : 2674 time to evaluate : 10.177 Fit side-chains REVERT: A 79 ARG cc_start: 0.7930 (OUTLIER) cc_final: 0.7256 (ptt180) REVERT: A 102 ARG cc_start: 0.8119 (ttp80) cc_final: 0.7798 (ttp80) REVERT: B 124 GLU cc_start: 0.7525 (tp30) cc_final: 0.7037 (tp30) REVERT: B 126 GLU cc_start: 0.8645 (tm-30) cc_final: 0.8183 (tm-30) REVERT: C 73 MET cc_start: 0.7956 (OUTLIER) cc_final: 0.7485 (mtm) REVERT: D 102 ARG cc_start: 0.8018 (ttp80) cc_final: 0.7776 (mtm-85) REVERT: D 125 ASP cc_start: 0.8748 (OUTLIER) cc_final: 0.8443 (t0) REVERT: D 177 PHE cc_start: 0.7850 (OUTLIER) cc_final: 0.7479 (p90) REVERT: F 79 ARG cc_start: 0.7931 (OUTLIER) cc_final: 0.7257 (ptt180) REVERT: G 124 GLU cc_start: 0.7531 (tp30) cc_final: 0.7040 (tp30) REVERT: G 126 GLU cc_start: 0.8646 (tm-30) cc_final: 0.8186 (tm-30) REVERT: H 73 MET cc_start: 0.7956 (OUTLIER) cc_final: 0.7485 (mtm) REVERT: I 102 ARG cc_start: 0.8015 (ttp80) cc_final: 0.7775 (mtm-85) REVERT: I 125 ASP cc_start: 0.8751 (OUTLIER) cc_final: 0.8446 (t0) REVERT: I 177 PHE cc_start: 0.7852 (OUTLIER) cc_final: 0.7484 (p90) REVERT: K 79 ARG cc_start: 0.7933 (OUTLIER) cc_final: 0.7257 (ptt180) REVERT: L 124 GLU cc_start: 0.7531 (tp30) cc_final: 0.7039 (tp30) REVERT: L 126 GLU cc_start: 0.8647 (tm-30) cc_final: 0.8185 (tm-30) REVERT: M 73 MET cc_start: 0.7959 (OUTLIER) cc_final: 0.7488 (mtm) REVERT: N 102 ARG cc_start: 0.8016 (ttp80) cc_final: 0.7772 (mtm-85) REVERT: N 125 ASP cc_start: 0.8752 (OUTLIER) cc_final: 0.8447 (t0) REVERT: N 177 PHE cc_start: 0.7851 (OUTLIER) cc_final: 0.7484 (p90) REVERT: P 79 ARG cc_start: 0.7933 (OUTLIER) cc_final: 0.7257 (ptt180) REVERT: P 102 ARG cc_start: 0.8117 (ttp80) cc_final: 0.7796 (ttp80) REVERT: Q 124 GLU cc_start: 0.7534 (tp30) cc_final: 0.7041 (tp30) REVERT: Q 126 GLU cc_start: 0.8646 (tm-30) cc_final: 0.8183 (tm-30) REVERT: R 73 MET cc_start: 0.7960 (OUTLIER) cc_final: 0.7488 (mtm) REVERT: S 102 ARG cc_start: 0.8016 (ttp80) cc_final: 0.7775 (mtm-85) REVERT: S 125 ASP cc_start: 0.8749 (OUTLIER) cc_final: 0.8442 (t0) REVERT: S 177 PHE cc_start: 0.7851 (OUTLIER) cc_final: 0.7481 (p90) REVERT: U 79 ARG cc_start: 0.7934 (OUTLIER) cc_final: 0.7258 (ptt180) REVERT: V 124 GLU cc_start: 0.7535 (tp30) cc_final: 0.7042 (tp30) REVERT: V 126 GLU cc_start: 0.8645 (tm-30) cc_final: 0.8181 (tm-30) REVERT: W 73 MET cc_start: 0.7961 (OUTLIER) cc_final: 0.7486 (mtm) REVERT: X 102 ARG cc_start: 0.8192 (ttp80) cc_final: 0.7652 (ttp-170) REVERT: X 125 ASP cc_start: 0.8748 (OUTLIER) cc_final: 0.8442 (t0) REVERT: X 177 PHE cc_start: 0.7852 (OUTLIER) cc_final: 0.7484 (p90) REVERT: Z 79 ARG cc_start: 0.7934 (OUTLIER) cc_final: 0.7258 (ptt180) REVERT: 0 124 GLU cc_start: 0.7530 (tp30) cc_final: 0.7037 (tp30) REVERT: 0 126 GLU cc_start: 0.8646 (tm-30) cc_final: 0.8184 (tm-30) REVERT: 1 73 MET cc_start: 0.7959 (OUTLIER) cc_final: 0.7486 (mtm) REVERT: 2 102 ARG cc_start: 0.8015 (ttp80) cc_final: 0.7772 (mtm-85) REVERT: 2 125 ASP cc_start: 0.8751 (OUTLIER) cc_final: 0.8446 (t0) REVERT: 2 177 PHE cc_start: 0.7851 (OUTLIER) cc_final: 0.7484 (p90) REVERT: 4 79 ARG cc_start: 0.7933 (OUTLIER) cc_final: 0.7258 (ptt180) REVERT: 5 124 GLU cc_start: 0.7532 (tp30) cc_final: 0.7040 (tp30) REVERT: 5 126 GLU cc_start: 0.8645 (tm-30) cc_final: 0.8183 (tm-30) REVERT: 6 73 MET cc_start: 0.7957 (OUTLIER) cc_final: 0.7485 (mtm) REVERT: 7 102 ARG cc_start: 0.8018 (ttp80) cc_final: 0.7776 (mtm-85) REVERT: 7 125 ASP cc_start: 0.8750 (OUTLIER) cc_final: 0.8446 (t0) REVERT: 7 177 PHE cc_start: 0.7847 (OUTLIER) cc_final: 0.7477 (p90) REVERT: 9 79 ARG cc_start: 0.7932 (OUTLIER) cc_final: 0.7257 (ptt180) REVERT: 9 102 ARG cc_start: 0.8118 (ttp80) cc_final: 0.7798 (ttp80) REVERT: a 124 GLU cc_start: 0.7530 (tp30) cc_final: 0.7039 (tp30) REVERT: a 126 GLU cc_start: 0.8646 (tm-30) cc_final: 0.8182 (tm-30) REVERT: b 73 MET cc_start: 0.7956 (OUTLIER) cc_final: 0.7486 (mtm) REVERT: c 102 ARG cc_start: 0.8019 (ttp80) cc_final: 0.7776 (mtm-85) REVERT: c 125 ASP cc_start: 0.8748 (OUTLIER) cc_final: 0.8443 (t0) REVERT: c 177 PHE cc_start: 0.7850 (OUTLIER) cc_final: 0.7478 (p90) REVERT: e 79 ARG cc_start: 0.7934 (OUTLIER) cc_final: 0.7259 (ptt180) REVERT: f 124 GLU cc_start: 0.7529 (tp30) cc_final: 0.7039 (tp30) REVERT: f 126 GLU cc_start: 0.8647 (tm-30) cc_final: 0.8184 (tm-30) REVERT: g 73 MET cc_start: 0.7960 (OUTLIER) cc_final: 0.7487 (mtm) REVERT: h 102 ARG cc_start: 0.8015 (ttp80) cc_final: 0.7771 (mtm-85) REVERT: h 125 ASP cc_start: 0.8752 (OUTLIER) cc_final: 0.8447 (t0) REVERT: h 177 PHE cc_start: 0.7852 (OUTLIER) cc_final: 0.7485 (p90) REVERT: j 79 ARG cc_start: 0.7933 (OUTLIER) cc_final: 0.7257 (ptt180) REVERT: j 102 ARG cc_start: 0.8118 (ttp80) cc_final: 0.7797 (ttp80) REVERT: k 124 GLU cc_start: 0.7533 (tp30) cc_final: 0.7039 (tp30) REVERT: k 126 GLU cc_start: 0.8648 (tm-30) cc_final: 0.8182 (tm-30) REVERT: l 73 MET cc_start: 0.7960 (OUTLIER) cc_final: 0.7487 (mtm) REVERT: m 102 ARG cc_start: 0.8015 (ttp80) cc_final: 0.7775 (mtm-85) REVERT: m 125 ASP cc_start: 0.8748 (OUTLIER) cc_final: 0.8443 (t0) REVERT: m 177 PHE cc_start: 0.7853 (OUTLIER) cc_final: 0.7484 (p90) REVERT: o 79 ARG cc_start: 0.7931 (OUTLIER) cc_final: 0.7257 (ptt180) REVERT: p 124 GLU cc_start: 0.7528 (tp30) cc_final: 0.7038 (tp30) REVERT: p 126 GLU cc_start: 0.8646 (tm-30) cc_final: 0.8182 (tm-30) REVERT: q 73 MET cc_start: 0.7957 (OUTLIER) cc_final: 0.7486 (mtm) REVERT: r 102 ARG cc_start: 0.8016 (ttp80) cc_final: 0.7774 (mtm-85) REVERT: r 125 ASP cc_start: 0.8749 (OUTLIER) cc_final: 0.8444 (t0) REVERT: r 177 PHE cc_start: 0.7851 (OUTLIER) cc_final: 0.7483 (p90) REVERT: t 79 ARG cc_start: 0.7931 (OUTLIER) cc_final: 0.7256 (ptt180) REVERT: t 102 ARG cc_start: 0.8117 (ttp80) cc_final: 0.7797 (ttp80) REVERT: u 124 GLU cc_start: 0.7531 (tp30) cc_final: 0.7038 (tp30) REVERT: u 126 GLU cc_start: 0.8647 (tm-30) cc_final: 0.8186 (tm-30) REVERT: v 73 MET cc_start: 0.7956 (OUTLIER) cc_final: 0.7485 (mtm) REVERT: w 102 ARG cc_start: 0.8017 (ttp80) cc_final: 0.7776 (mtm-85) REVERT: w 125 ASP cc_start: 0.8751 (OUTLIER) cc_final: 0.8447 (t0) REVERT: w 177 PHE cc_start: 0.7849 (OUTLIER) cc_final: 0.7478 (p90) outliers start: 519 outliers final: 439 residues processed: 3007 average time/residue: 0.9667 time to fit residues: 5123.1801 Evaluate side-chains 3183 residues out of total 12900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 487 poor density : 2696 time to evaluate : 10.135 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 73 MET Chi-restraints excluded: chain A residue 76 THR Chi-restraints excluded: chain A residue 79 ARG Chi-restraints excluded: chain A residue 86 ILE Chi-restraints excluded: chain A residue 229 VAL Chi-restraints excluded: chain A residue 234 GLU Chi-restraints excluded: chain A residue 254 MET Chi-restraints excluded: chain A residue 264 LEU Chi-restraints excluded: chain B residue 76 THR Chi-restraints excluded: chain B residue 86 ILE Chi-restraints excluded: chain B residue 105 ASN Chi-restraints excluded: chain B residue 165 VAL Chi-restraints excluded: chain B residue 219 ASN Chi-restraints excluded: chain B residue 229 VAL Chi-restraints excluded: chain C residue 49 THR Chi-restraints excluded: chain C residue 71 THR Chi-restraints excluded: chain C residue 73 MET Chi-restraints excluded: chain C residue 86 ILE Chi-restraints excluded: chain C residue 165 VAL Chi-restraints excluded: chain C residue 219 ASN Chi-restraints excluded: chain D residue 49 THR Chi-restraints excluded: chain D residue 82 LYS Chi-restraints excluded: chain D residue 95 TRP Chi-restraints excluded: chain D residue 105 ASN Chi-restraints excluded: chain D residue 125 ASP Chi-restraints excluded: chain D residue 165 VAL Chi-restraints excluded: chain D residue 177 PHE Chi-restraints excluded: chain D residue 191 GLN Chi-restraints excluded: chain D residue 245 VAL Chi-restraints excluded: chain D residue 254 MET Chi-restraints excluded: chain E residue 4 LEU Chi-restraints excluded: chain E residue 49 THR Chi-restraints excluded: chain E residue 73 MET Chi-restraints excluded: chain E residue 86 ILE Chi-restraints excluded: chain E residue 124 GLU Chi-restraints excluded: chain E residue 128 ILE Chi-restraints excluded: chain E residue 219 ASN Chi-restraints excluded: chain F residue 73 MET Chi-restraints excluded: chain F residue 76 THR Chi-restraints excluded: chain F residue 79 ARG Chi-restraints excluded: chain F residue 86 ILE Chi-restraints excluded: chain F residue 105 ASN Chi-restraints excluded: chain F residue 106 MET Chi-restraints excluded: chain F residue 229 VAL Chi-restraints excluded: chain F residue 234 GLU Chi-restraints excluded: chain F residue 254 MET Chi-restraints excluded: chain F residue 264 LEU Chi-restraints excluded: chain G residue 76 THR Chi-restraints excluded: chain G residue 86 ILE Chi-restraints excluded: chain G residue 105 ASN Chi-restraints excluded: chain G residue 165 VAL Chi-restraints excluded: chain G residue 219 ASN Chi-restraints excluded: chain G residue 229 VAL Chi-restraints excluded: chain H residue 49 THR Chi-restraints excluded: chain H residue 71 THR Chi-restraints excluded: chain H residue 73 MET Chi-restraints excluded: chain H residue 86 ILE Chi-restraints excluded: chain H residue 105 ASN Chi-restraints excluded: chain H residue 165 VAL Chi-restraints excluded: chain H residue 219 ASN Chi-restraints excluded: chain I residue 49 THR Chi-restraints excluded: chain I residue 86 ILE Chi-restraints excluded: chain I residue 95 TRP Chi-restraints excluded: chain I residue 105 ASN Chi-restraints excluded: chain I residue 125 ASP Chi-restraints excluded: chain I residue 165 VAL Chi-restraints excluded: chain I residue 177 PHE Chi-restraints excluded: chain I residue 191 GLN Chi-restraints excluded: chain I residue 245 VAL Chi-restraints excluded: chain I residue 254 MET Chi-restraints excluded: chain J residue 4 LEU Chi-restraints excluded: chain J residue 49 THR Chi-restraints excluded: chain J residue 73 MET Chi-restraints excluded: chain J residue 86 ILE Chi-restraints excluded: chain J residue 105 ASN Chi-restraints excluded: chain J residue 106 MET Chi-restraints excluded: chain J residue 124 GLU Chi-restraints excluded: chain J residue 128 ILE Chi-restraints excluded: chain J residue 219 ASN Chi-restraints excluded: chain K residue 73 MET Chi-restraints excluded: chain K residue 76 THR Chi-restraints excluded: chain K residue 79 ARG Chi-restraints excluded: chain K residue 86 ILE Chi-restraints excluded: chain K residue 105 ASN Chi-restraints excluded: chain K residue 106 MET Chi-restraints excluded: chain K residue 128 ILE Chi-restraints excluded: chain K residue 229 VAL Chi-restraints excluded: chain K residue 234 GLU Chi-restraints excluded: chain K residue 254 MET Chi-restraints excluded: chain K residue 264 LEU Chi-restraints excluded: chain L residue 76 THR Chi-restraints excluded: chain L residue 86 ILE Chi-restraints excluded: chain L residue 105 ASN Chi-restraints excluded: chain L residue 165 VAL Chi-restraints excluded: chain L residue 219 ASN Chi-restraints excluded: chain L residue 229 VAL Chi-restraints excluded: chain M residue 49 THR Chi-restraints excluded: chain M residue 71 THR Chi-restraints excluded: chain M residue 73 MET Chi-restraints excluded: chain M residue 86 ILE Chi-restraints excluded: chain M residue 105 ASN Chi-restraints excluded: chain M residue 165 VAL Chi-restraints excluded: chain M residue 219 ASN Chi-restraints excluded: chain N residue 49 THR Chi-restraints excluded: chain N residue 95 TRP Chi-restraints excluded: chain N residue 105 ASN Chi-restraints excluded: chain N residue 125 ASP Chi-restraints excluded: chain N residue 165 VAL Chi-restraints excluded: chain N residue 177 PHE Chi-restraints excluded: chain N residue 191 GLN Chi-restraints excluded: chain N residue 245 VAL Chi-restraints excluded: chain N residue 254 MET Chi-restraints excluded: chain O residue 4 LEU Chi-restraints excluded: chain O residue 49 THR Chi-restraints excluded: chain O residue 73 MET Chi-restraints excluded: chain O residue 86 ILE Chi-restraints excluded: chain O residue 105 ASN Chi-restraints excluded: chain O residue 106 MET Chi-restraints excluded: chain O residue 124 GLU Chi-restraints excluded: chain O residue 128 ILE Chi-restraints excluded: chain O residue 219 ASN Chi-restraints excluded: chain P residue 73 MET Chi-restraints excluded: chain P residue 76 THR Chi-restraints excluded: chain P residue 79 ARG Chi-restraints excluded: chain P residue 86 ILE Chi-restraints excluded: chain P residue 128 ILE Chi-restraints excluded: chain P residue 229 VAL Chi-restraints excluded: chain P residue 234 GLU Chi-restraints excluded: chain P residue 254 MET Chi-restraints excluded: chain P residue 264 LEU Chi-restraints excluded: chain Q residue 76 THR Chi-restraints excluded: chain Q residue 86 ILE Chi-restraints excluded: chain Q residue 105 ASN Chi-restraints excluded: chain Q residue 165 VAL Chi-restraints excluded: chain Q residue 219 ASN Chi-restraints excluded: chain Q residue 229 VAL Chi-restraints excluded: chain R residue 49 THR Chi-restraints excluded: chain R residue 71 THR Chi-restraints excluded: chain R residue 73 MET Chi-restraints excluded: chain R residue 86 ILE Chi-restraints excluded: chain R residue 105 ASN Chi-restraints excluded: chain R residue 165 VAL Chi-restraints excluded: chain R residue 219 ASN Chi-restraints excluded: chain S residue 49 THR Chi-restraints excluded: chain S residue 82 LYS Chi-restraints excluded: chain S residue 86 ILE Chi-restraints excluded: chain S residue 95 TRP Chi-restraints excluded: chain S residue 105 ASN Chi-restraints excluded: chain S residue 125 ASP Chi-restraints excluded: chain S residue 165 VAL Chi-restraints excluded: chain S residue 177 PHE Chi-restraints excluded: chain S residue 191 GLN Chi-restraints excluded: chain S residue 245 VAL Chi-restraints excluded: chain S residue 254 MET Chi-restraints excluded: chain T residue 4 LEU Chi-restraints excluded: chain T residue 49 THR Chi-restraints excluded: chain T residue 73 MET Chi-restraints excluded: chain T residue 86 ILE Chi-restraints excluded: chain T residue 124 GLU Chi-restraints excluded: chain T residue 128 ILE Chi-restraints excluded: chain T residue 219 ASN Chi-restraints excluded: chain U residue 73 MET Chi-restraints excluded: chain U residue 76 THR Chi-restraints excluded: chain U residue 79 ARG Chi-restraints excluded: chain U residue 86 ILE Chi-restraints excluded: chain U residue 105 ASN Chi-restraints excluded: chain U residue 106 MET Chi-restraints excluded: chain U residue 128 ILE Chi-restraints excluded: chain U residue 229 VAL Chi-restraints excluded: chain U residue 234 GLU Chi-restraints excluded: chain U residue 254 MET Chi-restraints excluded: chain U residue 264 LEU Chi-restraints excluded: chain V residue 76 THR Chi-restraints excluded: chain V residue 86 ILE Chi-restraints excluded: chain V residue 105 ASN Chi-restraints excluded: chain V residue 165 VAL Chi-restraints excluded: chain V residue 219 ASN Chi-restraints excluded: chain V residue 229 VAL Chi-restraints excluded: chain W residue 71 THR Chi-restraints excluded: chain W residue 73 MET Chi-restraints excluded: chain W residue 86 ILE Chi-restraints excluded: chain W residue 105 ASN Chi-restraints excluded: chain W residue 165 VAL Chi-restraints excluded: chain W residue 219 ASN Chi-restraints excluded: chain X residue 49 THR Chi-restraints excluded: chain X residue 86 ILE Chi-restraints excluded: chain X residue 125 ASP Chi-restraints excluded: chain X residue 165 VAL Chi-restraints excluded: chain X residue 177 PHE Chi-restraints excluded: chain X residue 191 GLN Chi-restraints excluded: chain X residue 245 VAL Chi-restraints excluded: chain X residue 254 MET Chi-restraints excluded: chain Y residue 4 LEU Chi-restraints excluded: chain Y residue 49 THR Chi-restraints excluded: chain Y residue 73 MET Chi-restraints excluded: chain Y residue 86 ILE Chi-restraints excluded: chain Y residue 105 ASN Chi-restraints excluded: chain Y residue 106 MET Chi-restraints excluded: chain Y residue 124 GLU Chi-restraints excluded: chain Y residue 128 ILE Chi-restraints excluded: chain Y residue 219 ASN Chi-restraints excluded: chain Z residue 73 MET Chi-restraints excluded: chain Z residue 76 THR Chi-restraints excluded: chain Z residue 79 ARG Chi-restraints excluded: chain Z residue 86 ILE Chi-restraints excluded: chain Z residue 105 ASN Chi-restraints excluded: chain Z residue 106 MET Chi-restraints excluded: chain Z residue 128 ILE Chi-restraints excluded: chain Z residue 229 VAL Chi-restraints excluded: chain Z residue 234 GLU Chi-restraints excluded: chain Z residue 254 MET Chi-restraints excluded: chain Z residue 264 LEU Chi-restraints excluded: chain 0 residue 76 THR Chi-restraints excluded: chain 0 residue 86 ILE Chi-restraints excluded: chain 0 residue 105 ASN Chi-restraints excluded: chain 0 residue 165 VAL Chi-restraints excluded: chain 0 residue 219 ASN Chi-restraints excluded: chain 0 residue 229 VAL Chi-restraints excluded: chain 1 residue 49 THR Chi-restraints excluded: chain 1 residue 71 THR Chi-restraints excluded: chain 1 residue 73 MET Chi-restraints excluded: chain 1 residue 86 ILE Chi-restraints excluded: chain 1 residue 105 ASN Chi-restraints excluded: chain 1 residue 165 VAL Chi-restraints excluded: chain 1 residue 219 ASN Chi-restraints excluded: chain 2 residue 49 THR Chi-restraints excluded: chain 2 residue 86 ILE Chi-restraints excluded: chain 2 residue 95 TRP Chi-restraints excluded: chain 2 residue 105 ASN Chi-restraints excluded: chain 2 residue 125 ASP Chi-restraints excluded: chain 2 residue 165 VAL Chi-restraints excluded: chain 2 residue 177 PHE Chi-restraints excluded: chain 2 residue 191 GLN Chi-restraints excluded: chain 2 residue 245 VAL Chi-restraints excluded: chain 2 residue 254 MET Chi-restraints excluded: chain 3 residue 4 LEU Chi-restraints excluded: chain 3 residue 49 THR Chi-restraints excluded: chain 3 residue 73 MET Chi-restraints excluded: chain 3 residue 86 ILE Chi-restraints excluded: chain 3 residue 105 ASN Chi-restraints excluded: chain 3 residue 106 MET Chi-restraints excluded: chain 3 residue 124 GLU Chi-restraints excluded: chain 3 residue 128 ILE Chi-restraints excluded: chain 3 residue 219 ASN Chi-restraints excluded: chain 4 residue 73 MET Chi-restraints excluded: chain 4 residue 76 THR Chi-restraints excluded: chain 4 residue 79 ARG Chi-restraints excluded: chain 4 residue 86 ILE Chi-restraints excluded: chain 4 residue 105 ASN Chi-restraints excluded: chain 4 residue 106 MET Chi-restraints excluded: chain 4 residue 128 ILE Chi-restraints excluded: chain 4 residue 229 VAL Chi-restraints excluded: chain 4 residue 234 GLU Chi-restraints excluded: chain 4 residue 254 MET Chi-restraints excluded: chain 4 residue 264 LEU Chi-restraints excluded: chain 5 residue 76 THR Chi-restraints excluded: chain 5 residue 86 ILE Chi-restraints excluded: chain 5 residue 105 ASN Chi-restraints excluded: chain 5 residue 165 VAL Chi-restraints excluded: chain 5 residue 219 ASN Chi-restraints excluded: chain 5 residue 229 VAL Chi-restraints excluded: chain 6 residue 49 THR Chi-restraints excluded: chain 6 residue 71 THR Chi-restraints excluded: chain 6 residue 73 MET Chi-restraints excluded: chain 6 residue 86 ILE Chi-restraints excluded: chain 6 residue 105 ASN Chi-restraints excluded: chain 6 residue 165 VAL Chi-restraints excluded: chain 6 residue 219 ASN Chi-restraints excluded: chain 7 residue 49 THR Chi-restraints excluded: chain 7 residue 82 LYS Chi-restraints excluded: chain 7 residue 95 TRP Chi-restraints excluded: chain 7 residue 105 ASN Chi-restraints excluded: chain 7 residue 125 ASP Chi-restraints excluded: chain 7 residue 165 VAL Chi-restraints excluded: chain 7 residue 177 PHE Chi-restraints excluded: chain 7 residue 191 GLN Chi-restraints excluded: chain 7 residue 245 VAL Chi-restraints excluded: chain 7 residue 254 MET Chi-restraints excluded: chain 8 residue 4 LEU Chi-restraints excluded: chain 8 residue 49 THR Chi-restraints excluded: chain 8 residue 73 MET Chi-restraints excluded: chain 8 residue 86 ILE Chi-restraints excluded: chain 8 residue 124 GLU Chi-restraints excluded: chain 8 residue 128 ILE Chi-restraints excluded: chain 8 residue 219 ASN Chi-restraints excluded: chain 9 residue 73 MET Chi-restraints excluded: chain 9 residue 76 THR Chi-restraints excluded: chain 9 residue 79 ARG Chi-restraints excluded: chain 9 residue 86 ILE Chi-restraints excluded: chain 9 residue 229 VAL Chi-restraints excluded: chain 9 residue 234 GLU Chi-restraints excluded: chain 9 residue 254 MET Chi-restraints excluded: chain 9 residue 264 LEU Chi-restraints excluded: chain a residue 76 THR Chi-restraints excluded: chain a residue 86 ILE Chi-restraints excluded: chain a residue 105 ASN Chi-restraints excluded: chain a residue 165 VAL Chi-restraints excluded: chain a residue 219 ASN Chi-restraints excluded: chain a residue 229 VAL Chi-restraints excluded: chain b residue 49 THR Chi-restraints excluded: chain b residue 71 THR Chi-restraints excluded: chain b residue 73 MET Chi-restraints excluded: chain b residue 86 ILE Chi-restraints excluded: chain b residue 105 ASN Chi-restraints excluded: chain b residue 165 VAL Chi-restraints excluded: chain b residue 219 ASN Chi-restraints excluded: chain c residue 49 THR Chi-restraints excluded: chain c residue 82 LYS Chi-restraints excluded: chain c residue 86 ILE Chi-restraints excluded: chain c residue 95 TRP Chi-restraints excluded: chain c residue 105 ASN Chi-restraints excluded: chain c residue 125 ASP Chi-restraints excluded: chain c residue 165 VAL Chi-restraints excluded: chain c residue 177 PHE Chi-restraints excluded: chain c residue 191 GLN Chi-restraints excluded: chain c residue 245 VAL Chi-restraints excluded: chain c residue 254 MET Chi-restraints excluded: chain d residue 4 LEU Chi-restraints excluded: chain d residue 49 THR Chi-restraints excluded: chain d residue 73 MET Chi-restraints excluded: chain d residue 86 ILE Chi-restraints excluded: chain d residue 124 GLU Chi-restraints excluded: chain d residue 128 ILE Chi-restraints excluded: chain d residue 219 ASN Chi-restraints excluded: chain e residue 73 MET Chi-restraints excluded: chain e residue 76 THR Chi-restraints excluded: chain e residue 79 ARG Chi-restraints excluded: chain e residue 86 ILE Chi-restraints excluded: chain e residue 105 ASN Chi-restraints excluded: chain e residue 106 MET Chi-restraints excluded: chain e residue 128 ILE Chi-restraints excluded: chain e residue 229 VAL Chi-restraints excluded: chain e residue 234 GLU Chi-restraints excluded: chain e residue 254 MET Chi-restraints excluded: chain e residue 264 LEU Chi-restraints excluded: chain f residue 76 THR Chi-restraints excluded: chain f residue 86 ILE Chi-restraints excluded: chain f residue 105 ASN Chi-restraints excluded: chain f residue 165 VAL Chi-restraints excluded: chain f residue 219 ASN Chi-restraints excluded: chain f residue 229 VAL Chi-restraints excluded: chain g residue 49 THR Chi-restraints excluded: chain g residue 71 THR Chi-restraints excluded: chain g residue 73 MET Chi-restraints excluded: chain g residue 86 ILE Chi-restraints excluded: chain g residue 105 ASN Chi-restraints excluded: chain g residue 165 VAL Chi-restraints excluded: chain g residue 219 ASN Chi-restraints excluded: chain h residue 49 THR Chi-restraints excluded: chain h residue 86 ILE Chi-restraints excluded: chain h residue 95 TRP Chi-restraints excluded: chain h residue 105 ASN Chi-restraints excluded: chain h residue 125 ASP Chi-restraints excluded: chain h residue 165 VAL Chi-restraints excluded: chain h residue 177 PHE Chi-restraints excluded: chain h residue 191 GLN Chi-restraints excluded: chain h residue 245 VAL Chi-restraints excluded: chain h residue 254 MET Chi-restraints excluded: chain i residue 4 LEU Chi-restraints excluded: chain i residue 49 THR Chi-restraints excluded: chain i residue 73 MET Chi-restraints excluded: chain i residue 86 ILE Chi-restraints excluded: chain i residue 105 ASN Chi-restraints excluded: chain i residue 106 MET Chi-restraints excluded: chain i residue 124 GLU Chi-restraints excluded: chain i residue 128 ILE Chi-restraints excluded: chain i residue 219 ASN Chi-restraints excluded: chain j residue 73 MET Chi-restraints excluded: chain j residue 76 THR Chi-restraints excluded: chain j residue 79 ARG Chi-restraints excluded: chain j residue 86 ILE Chi-restraints excluded: chain j residue 128 ILE Chi-restraints excluded: chain j residue 229 VAL Chi-restraints excluded: chain j residue 234 GLU Chi-restraints excluded: chain j residue 254 MET Chi-restraints excluded: chain j residue 264 LEU Chi-restraints excluded: chain k residue 76 THR Chi-restraints excluded: chain k residue 86 ILE Chi-restraints excluded: chain k residue 105 ASN Chi-restraints excluded: chain k residue 165 VAL Chi-restraints excluded: chain k residue 219 ASN Chi-restraints excluded: chain k residue 229 VAL Chi-restraints excluded: chain l residue 49 THR Chi-restraints excluded: chain l residue 71 THR Chi-restraints excluded: chain l residue 73 MET Chi-restraints excluded: chain l residue 86 ILE Chi-restraints excluded: chain l residue 105 ASN Chi-restraints excluded: chain l residue 165 VAL Chi-restraints excluded: chain l residue 219 ASN Chi-restraints excluded: chain m residue 49 THR Chi-restraints excluded: chain m residue 95 TRP Chi-restraints excluded: chain m residue 105 ASN Chi-restraints excluded: chain m residue 125 ASP Chi-restraints excluded: chain m residue 165 VAL Chi-restraints excluded: chain m residue 177 PHE Chi-restraints excluded: chain m residue 191 GLN Chi-restraints excluded: chain m residue 245 VAL Chi-restraints excluded: chain m residue 254 MET Chi-restraints excluded: chain n residue 4 LEU Chi-restraints excluded: chain n residue 49 THR Chi-restraints excluded: chain n residue 73 MET Chi-restraints excluded: chain n residue 86 ILE Chi-restraints excluded: chain n residue 105 ASN Chi-restraints excluded: chain n residue 106 MET Chi-restraints excluded: chain n residue 124 GLU Chi-restraints excluded: chain n residue 128 ILE Chi-restraints excluded: chain n residue 219 ASN Chi-restraints excluded: chain o residue 73 MET Chi-restraints excluded: chain o residue 76 THR Chi-restraints excluded: chain o residue 79 ARG Chi-restraints excluded: chain o residue 86 ILE Chi-restraints excluded: chain o residue 105 ASN Chi-restraints excluded: chain o residue 106 MET Chi-restraints excluded: chain o residue 229 VAL Chi-restraints excluded: chain o residue 234 GLU Chi-restraints excluded: chain o residue 254 MET Chi-restraints excluded: chain o residue 264 LEU Chi-restraints excluded: chain p residue 76 THR Chi-restraints excluded: chain p residue 86 ILE Chi-restraints excluded: chain p residue 105 ASN Chi-restraints excluded: chain p residue 165 VAL Chi-restraints excluded: chain p residue 219 ASN Chi-restraints excluded: chain p residue 229 VAL Chi-restraints excluded: chain q residue 49 THR Chi-restraints excluded: chain q residue 71 THR Chi-restraints excluded: chain q residue 73 MET Chi-restraints excluded: chain q residue 86 ILE Chi-restraints excluded: chain q residue 105 ASN Chi-restraints excluded: chain q residue 165 VAL Chi-restraints excluded: chain q residue 219 ASN Chi-restraints excluded: chain r residue 49 THR Chi-restraints excluded: chain r residue 95 TRP Chi-restraints excluded: chain r residue 105 ASN Chi-restraints excluded: chain r residue 125 ASP Chi-restraints excluded: chain r residue 165 VAL Chi-restraints excluded: chain r residue 177 PHE Chi-restraints excluded: chain r residue 191 GLN Chi-restraints excluded: chain r residue 245 VAL Chi-restraints excluded: chain r residue 254 MET Chi-restraints excluded: chain s residue 4 LEU Chi-restraints excluded: chain s residue 49 THR Chi-restraints excluded: chain s residue 73 MET Chi-restraints excluded: chain s residue 86 ILE Chi-restraints excluded: chain s residue 105 ASN Chi-restraints excluded: chain s residue 106 MET Chi-restraints excluded: chain s residue 124 GLU Chi-restraints excluded: chain s residue 128 ILE Chi-restraints excluded: chain s residue 219 ASN Chi-restraints excluded: chain t residue 73 MET Chi-restraints excluded: chain t residue 76 THR Chi-restraints excluded: chain t residue 79 ARG Chi-restraints excluded: chain t residue 86 ILE Chi-restraints excluded: chain t residue 128 ILE Chi-restraints excluded: chain t residue 229 VAL Chi-restraints excluded: chain t residue 234 GLU Chi-restraints excluded: chain t residue 254 MET Chi-restraints excluded: chain t residue 264 LEU Chi-restraints excluded: chain u residue 76 THR Chi-restraints excluded: chain u residue 86 ILE Chi-restraints excluded: chain u residue 105 ASN Chi-restraints excluded: chain u residue 165 VAL Chi-restraints excluded: chain u residue 219 ASN Chi-restraints excluded: chain u residue 229 VAL Chi-restraints excluded: chain v residue 49 THR Chi-restraints excluded: chain v residue 71 THR Chi-restraints excluded: chain v residue 73 MET Chi-restraints excluded: chain v residue 86 ILE Chi-restraints excluded: chain v residue 105 ASN Chi-restraints excluded: chain v residue 165 VAL Chi-restraints excluded: chain v residue 219 ASN Chi-restraints excluded: chain w residue 49 THR Chi-restraints excluded: chain w residue 82 LYS Chi-restraints excluded: chain w residue 95 TRP Chi-restraints excluded: chain w residue 105 ASN Chi-restraints excluded: chain w residue 125 ASP Chi-restraints excluded: chain w residue 165 VAL Chi-restraints excluded: chain w residue 177 PHE Chi-restraints excluded: chain w residue 191 GLN Chi-restraints excluded: chain w residue 245 VAL Chi-restraints excluded: chain w residue 254 MET Chi-restraints excluded: chain x residue 4 LEU Chi-restraints excluded: chain x residue 49 THR Chi-restraints excluded: chain x residue 73 MET Chi-restraints excluded: chain x residue 86 ILE Chi-restraints excluded: chain x residue 124 GLU Chi-restraints excluded: chain x residue 128 ILE Chi-restraints excluded: chain x residue 219 ASN Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 983 optimal weight: 5.9990 chunk 1318 optimal weight: 40.0000 chunk 379 optimal weight: 20.0000 chunk 1141 optimal weight: 10.0000 chunk 182 optimal weight: 30.0000 chunk 343 optimal weight: 0.0980 chunk 1239 optimal weight: 10.0000 chunk 518 optimal weight: 10.0000 chunk 1272 optimal weight: 10.0000 chunk 156 optimal weight: 0.0030 chunk 228 optimal weight: 20.0000 overall best weight: 5.2200 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 104 HIS ** A 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 105 ASN C 104 HIS ** C 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 105 ASN ** E 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 105 ASN ** F 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 105 ASN H 105 ASN ** H 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 105 ASN J 105 ASN ** J 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 105 ASN ** K 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 105 ASN M 105 ASN ** M 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 105 ASN O 105 ASN ** O 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 104 HIS ** P 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 105 ASN R 105 ASN ** R 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 105 ASN ** T 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 105 ASN ** U 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 105 ASN W 105 ASN ** W 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 105 ASN ** Y 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 105 ASN ** Z 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0 105 ASN 1 105 ASN ** 1 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 2 105 ASN 3 105 ASN ** 3 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4 105 ASN ** 4 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5 105 ASN 6 105 ASN ** 6 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 7 105 ASN ** 8 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 9 104 HIS ** 9 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 105 ASN b 105 ASN ** b 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 105 ASN ** d 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 105 ASN ** e 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 105 ASN g 105 ASN ** g 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 105 ASN i 105 ASN ** i 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 104 HIS ** j 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 105 ASN l 105 ASN ** l 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 105 ASN n 105 ASN ** n 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 105 ASN ** o 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p 105 ASN q 105 ASN ** q 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 105 ASN s 105 ASN ** s 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 104 HIS ** t 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 105 ASN v 105 ASN ** v 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** w 105 ASN ** x 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 54 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3482 r_free = 0.3482 target = 0.133194 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3126 r_free = 0.3126 target = 0.106016 restraints weight = 180642.489| |-----------------------------------------------------------------------------| r_work (start): 0.3222 rms_B_bonded: 2.47 r_work: 0.3101 rms_B_bonded: 2.97 restraints_weight: 0.5000 r_work (final): 0.3101 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8369 moved from start: 0.2525 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.048 124920 Z= 0.307 Angle : 0.649 9.480 169560 Z= 0.340 Chirality : 0.042 0.125 19080 Planarity : 0.004 0.036 22140 Dihedral : 5.154 29.538 17580 Min Nonbonded Distance : 2.240 Molprobity Statistics. All-atom Clashscore : 10.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 13.16 % Favored : 86.84 % Rotamer: Outliers : 4.33 % Allowed : 21.61 % Favored : 74.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.14 (0.07), residues: 15660 helix: 2.38 (0.07), residues: 4980 sheet: -1.84 (0.08), residues: 3840 loop : -2.59 (0.07), residues: 6840 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP i 95 HIS 0.007 0.001 HIS C 104 PHE 0.026 0.002 PHE A 161 TYR 0.023 0.002 TYR d 137 ARG 0.009 0.000 ARG C 28 =============================================================================== Job complete usr+sys time: 63735.27 seconds wall clock time: 1091 minutes 39.08 seconds (65499.08 seconds total)