Starting phenix.real_space_refine on Fri Nov 17 06:01:35 2023 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7s21_24815/11_2023/7s21_24815.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7s21_24815/11_2023/7s21_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_24815/11_2023/7s21_24815.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7s21_24815/11_2023/7s21_24815.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7s21_24815/11_2023/7s21_24815.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7s21_24815/11_2023/7s21_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: 0.30s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-1.21rc1-5144/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: 44.62, per 1000 atoms: 0.36 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: 33.77 Conformation dependent library (CDL) restraints added in 16.1 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: 8.22 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: 47.49 Time building geometry restraints manager: 37.47 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: 0.650 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.070 Extract box with map and model: 2.370 Check model and map are aligned: 1.300 Set scattering table: 0.800 Process input model: 235.030 Find NCS groups from input model: 7.120 Set up NCS constraints: 1.700 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:2.190 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 251.260 ------------------------------------------------------------------------------- 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 *********************** 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 : 9.965 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 outliers start: 0 outliers final: 0 residues processed: 3504 average time/residue: 0.9686 time to fit residues: 6033.5106 Evaluate side-chains 2604 residues out of total 12900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2604 time to evaluate : 10.042 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 13.5616 ------------------------------------------------------------------------------- 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: 5.9990 chunk 656 optimal weight: 2.9990 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: 8.9990 chunk 743 optimal weight: 9.9990 chunk 910 optimal weight: 9.9990 chunk 1416 optimal weight: 5.9990 overall best weight: 3.4988 ------------------------------------------------------------------------------- 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 D 193 HIS E 6 HIS E 105 ASN E 193 HIS F 6 HIS F 105 ASN G 6 HIS G 105 ASN G 193 HIS H 6 HIS H 105 ASN H 193 HIS I 6 HIS I 105 ASN I 193 HIS J 6 HIS J 105 ASN J 193 HIS K 6 HIS K 105 ASN L 6 HIS L 105 ASN L 193 HIS M 6 HIS M 105 ASN M 193 HIS N 6 HIS N 105 ASN N 193 HIS O 6 HIS O 105 ASN O 193 HIS P 6 HIS P 105 ASN Q 6 HIS Q 105 ASN Q 193 HIS R 6 HIS R 105 ASN R 193 HIS S 6 HIS S 105 ASN S 193 HIS T 6 HIS T 105 ASN T 193 HIS U 6 HIS U 105 ASN V 6 HIS V 105 ASN V 193 HIS W 6 HIS W 105 ASN W 193 HIS X 6 HIS X 105 ASN X 193 HIS Y 6 HIS Y 105 ASN Y 193 HIS Z 6 HIS Z 105 ASN 0 6 HIS 0 105 ASN 0 193 HIS 1 6 HIS 1 105 ASN 1 193 HIS 2 6 HIS 2 105 ASN 2 193 HIS 3 6 HIS 3 105 ASN 3 193 HIS 4 6 HIS 4 105 ASN 5 6 HIS 5 105 ASN 5 193 HIS 6 6 HIS 6 105 ASN 6 193 HIS 7 6 HIS 7 105 ASN 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 b 193 HIS c 6 HIS c 105 ASN c 193 HIS d 6 HIS d 105 ASN d 193 HIS e 6 HIS e 105 ASN f 6 HIS f 105 ASN f 193 HIS g 6 HIS g 105 ASN g 193 HIS h 6 HIS h 105 ASN h 193 HIS i 6 HIS i 105 ASN i 193 HIS j 6 HIS j 105 ASN k 6 HIS k 105 ASN k 193 HIS l 6 HIS l 105 ASN l 193 HIS m 6 HIS m 105 ASN m 193 HIS n 6 HIS n 105 ASN n 193 HIS o 6 HIS o 105 ASN p 6 HIS p 105 ASN p 193 HIS q 6 HIS q 105 ASN q 193 HIS r 6 HIS r 105 ASN r 193 HIS s 6 HIS s 105 ASN s 193 HIS t 6 HIS t 105 ASN u 6 HIS u 105 ASN u 193 HIS v 6 HIS v 105 ASN v 193 HIS w 6 HIS w 105 ASN w 193 HIS x 6 HIS x 105 ASN x 193 HIS Total number of N/Q/H flips: 168 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8181 moved from start: 0.1614 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.040 124920 Z= 0.243 Angle : 0.679 6.577 169560 Z= 0.359 Chirality : 0.043 0.136 19080 Planarity : 0.005 0.071 22140 Dihedral : 5.699 30.341 17580 Min Nonbonded Distance : 2.241 Molprobity Statistics. All-atom Clashscore : 10.97 Ramachandran Plot: Outliers : 0.00 % Allowed : 13.64 % Favored : 86.36 % Rotamer: Outliers : 1.92 % Allowed : 9.97 % Favored : 88.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.24 % 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: -2.21 (0.06), residues: 15660 helix: 1.31 (0.07), residues: 4980 sheet: -2.52 (0.08), residues: 3540 loop : -3.03 (0.06), residues: 7140 *********************** 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 3525 residues out of total 12900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 240 poor density : 3285 time to evaluate : 9.979 Fit side-chains outliers start: 240 outliers final: 120 residues processed: 3369 average time/residue: 0.9700 time to fit residues: 5876.2093 Evaluate side-chains 2892 residues out of total 12900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 120 poor density : 2772 time to evaluate : 9.984 Switching outliers to nearest non-outliers outliers start: 120 outliers final: 0 residues processed: 120 average time/residue: 0.8545 time to fit residues: 207.1164 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 787 optimal weight: 5.9990 chunk 439 optimal weight: 5.9990 chunk 1179 optimal weight: 9.9990 chunk 964 optimal weight: 4.9990 chunk 390 optimal weight: 20.0000 chunk 1419 optimal weight: 10.0000 chunk 1533 optimal weight: 6.9990 chunk 1263 optimal weight: 3.9990 chunk 1407 optimal weight: 10.0000 chunk 483 optimal weight: 6.9990 chunk 1138 optimal weight: 20.0000 overall best weight: 5.5990 ------------------------------------------------------------------------------- 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 219 ASN ** B 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 219 ASN ** G 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 219 ASN ** L 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 219 ASN ** Q 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 219 ASN ** V 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0 219 ASN ** 0 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5 219 ASN ** 5 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 219 ASN ** a 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 219 ASN ** f 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 219 ASN ** k 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p 219 ASN ** p 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 219 ASN ** u 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8231 moved from start: 0.1775 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.045 124920 Z= 0.330 Angle : 0.664 6.409 169560 Z= 0.351 Chirality : 0.043 0.130 19080 Planarity : 0.005 0.055 22140 Dihedral : 5.552 28.977 17580 Min Nonbonded Distance : 2.290 Molprobity Statistics. All-atom Clashscore : 11.23 Ramachandran Plot: Outliers : 0.00 % Allowed : 13.72 % Favored : 86.28 % Rotamer: Outliers : 3.65 % Allowed : 14.68 % Favored : 81.67 % 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: -1.96 (0.07), residues: 15660 helix: 1.54 (0.07), residues: 4980 sheet: -2.35 (0.08), residues: 3540 loop : -2.90 (0.06), residues: 7140 *********************** 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 3189 residues out of total 12900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 456 poor density : 2733 time to evaluate : 10.050 Fit side-chains outliers start: 456 outliers final: 300 residues processed: 3021 average time/residue: 1.0514 time to fit residues: 5660.9166 Evaluate side-chains 2901 residues out of total 12900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 300 poor density : 2601 time to evaluate : 10.034 Switching outliers to nearest non-outliers outliers start: 300 outliers final: 0 residues processed: 300 average time/residue: 0.9278 time to fit residues: 538.9576 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1402 optimal weight: 0.9980 chunk 1067 optimal weight: 7.9990 chunk 736 optimal weight: 6.9990 chunk 157 optimal weight: 0.9980 chunk 677 optimal weight: 8.9990 chunk 952 optimal weight: 0.9990 chunk 1424 optimal weight: 8.9990 chunk 1507 optimal weight: 8.9990 chunk 744 optimal weight: 20.0000 chunk 1349 optimal weight: 0.9980 chunk 406 optimal weight: 20.0000 overall best weight: 2.1984 ------------------------------------------------------------------------------- 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 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 193 HIS E 193 HIS ** F 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 193 HIS J 193 HIS ** K 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 193 HIS O 193 HIS ** P 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 193 HIS T 193 HIS ** U 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 193 HIS Y 193 HIS ** Z 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 2 193 HIS 3 193 HIS ** 5 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 7 193 HIS 8 193 HIS ** a 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 193 HIS d 193 HIS ** e 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 193 HIS i 193 HIS ** k 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 193 HIS n 193 HIS ** o 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 193 HIS s 193 HIS ** u 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** w 193 HIS x 193 HIS Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8151 moved from start: 0.2205 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 124920 Z= 0.189 Angle : 0.613 6.525 169560 Z= 0.325 Chirality : 0.042 0.149 19080 Planarity : 0.004 0.048 22140 Dihedral : 5.289 29.190 17580 Min Nonbonded Distance : 2.270 Molprobity Statistics. All-atom Clashscore : 9.41 Ramachandran Plot: Outliers : 0.00 % Allowed : 12.18 % Favored : 87.82 % Rotamer: Outliers : 2.02 % Allowed : 18.27 % Favored : 79.71 % 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: -1.67 (0.07), residues: 15660 helix: 1.76 (0.07), residues: 4980 sheet: -2.13 (0.08), residues: 3540 loop : -2.75 (0.06), residues: 7140 *********************** 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 3302 residues out of total 12900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 252 poor density : 3050 time to evaluate : 10.156 Fit side-chains outliers start: 252 outliers final: 96 residues processed: 3182 average time/residue: 1.0274 time to fit residues: 5765.5744 Evaluate side-chains 2711 residues out of total 12900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 96 poor density : 2615 time to evaluate : 10.037 Switching outliers to nearest non-outliers outliers start: 96 outliers final: 0 residues processed: 96 average time/residue: 0.8585 time to fit residues: 170.6666 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1255 optimal weight: 8.9990 chunk 855 optimal weight: 5.9990 chunk 21 optimal weight: 10.0000 chunk 1122 optimal weight: 7.9990 chunk 622 optimal weight: 2.9990 chunk 1286 optimal weight: 9.9990 chunk 1042 optimal weight: 10.0000 chunk 1 optimal weight: 5.9990 chunk 769 optimal weight: 10.0000 chunk 1353 optimal weight: 9.9990 chunk 380 optimal weight: 8.9990 overall best weight: 6.3990 ------------------------------------------------------------------------------- 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 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 270 HIS E 193 HIS ** E 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 270 HIS ** J 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 270 HIS ** O 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 270 HIS T 193 HIS ** T 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 270 HIS Y 193 HIS ** Y 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 2 270 HIS 3 193 HIS ** 3 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 193 HIS ** 8 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 193 HIS ** d 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** i 193 HIS ** i 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 270 HIS n 193 HIS ** n 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 193 HIS ** s 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 174 GLN ** v 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** w 270 HIS x 193 HIS ** x 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8248 moved from start: 0.2113 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.045 124920 Z= 0.364 Angle : 0.670 6.473 169560 Z= 0.353 Chirality : 0.043 0.128 19080 Planarity : 0.005 0.039 22140 Dihedral : 5.464 30.343 17580 Min Nonbonded Distance : 2.286 Molprobity Statistics. All-atom Clashscore : 11.29 Ramachandran Plot: Outliers : 0.00 % Allowed : 13.26 % Favored : 86.74 % Rotamer: Outliers : 1.94 % Allowed : 19.46 % Favored : 78.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.16 % 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: -1.65 (0.07), residues: 15660 helix: 1.79 (0.07), residues: 4980 sheet: -2.18 (0.08), residues: 3540 loop : -2.71 (0.07), residues: 7140 *********************** 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 3043 residues out of total 12900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 242 poor density : 2801 time to evaluate : 10.043 Fit side-chains outliers start: 242 outliers final: 192 residues processed: 2861 average time/residue: 1.0103 time to fit residues: 5131.4246 Evaluate side-chains 2867 residues out of total 12900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 192 poor density : 2675 time to evaluate : 10.038 Switching outliers to nearest non-outliers outliers start: 192 outliers final: 0 residues processed: 192 average time/residue: 0.9279 time to fit residues: 345.0034 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 507 optimal weight: 0.0030 chunk 1357 optimal weight: 0.8980 chunk 298 optimal weight: 9.9990 chunk 885 optimal weight: 4.9990 chunk 372 optimal weight: 1.9990 chunk 1509 optimal weight: 0.8980 chunk 1252 optimal weight: 4.9990 chunk 698 optimal weight: 9.9990 chunk 125 optimal weight: 3.9990 chunk 499 optimal weight: 0.0370 chunk 792 optimal weight: 1.9990 overall best weight: 0.7670 ------------------------------------------------------------------------------- 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 104 HIS ** B 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 270 HIS E 104 HIS E 193 HIS F 104 HIS ** F 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 104 HIS ** G 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 270 HIS J 104 HIS J 193 HIS K 104 HIS ** K 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 104 HIS ** L 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 270 HIS O 104 HIS O 193 HIS P 104 HIS ** P 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 104 HIS ** Q 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 270 HIS T 104 HIS T 193 HIS U 104 HIS ** U 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 104 HIS ** V 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 270 HIS Y 104 HIS Y 193 HIS Z 104 HIS ** Z 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0 104 HIS ** 0 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 2 270 HIS 3 104 HIS 3 193 HIS 4 104 HIS ** 4 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5 104 HIS ** 5 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 104 HIS 8 193 HIS 9 104 HIS ** 9 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 104 HIS ** a 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 104 HIS d 193 HIS e 104 HIS ** e 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 104 HIS ** f 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** i 104 HIS i 193 HIS j 104 HIS ** j 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 104 HIS ** k 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 270 HIS n 104 HIS n 193 HIS o 104 HIS ** o 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p 104 HIS ** p 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 104 HIS s 193 HIS t 104 HIS ** t 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 104 HIS ** u 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** w 270 HIS x 104 HIS x 193 HIS Total number of N/Q/H flips: 56 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8112 moved from start: 0.2678 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.034 124920 Z= 0.153 Angle : 0.611 8.111 169560 Z= 0.321 Chirality : 0.041 0.133 19080 Planarity : 0.004 0.039 22140 Dihedral : 5.048 28.946 17580 Min Nonbonded Distance : 2.251 Molprobity Statistics. All-atom Clashscore : 9.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 10.83 % Favored : 89.17 % Rotamer: Outliers : 1.16 % Allowed : 20.83 % Favored : 78.00 % 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: -1.32 (0.07), residues: 15660 helix: 2.00 (0.07), residues: 4980 sheet: -1.90 (0.08), residues: 3540 loop : -2.51 (0.07), residues: 7140 *********************** 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 3254 residues out of total 12900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 145 poor density : 3109 time to evaluate : 9.601 Fit side-chains outliers start: 145 outliers final: 85 residues processed: 3145 average time/residue: 1.0030 time to fit residues: 5582.2008 Evaluate side-chains 2845 residues out of total 12900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 85 poor density : 2760 time to evaluate : 9.907 Switching outliers to nearest non-outliers outliers start: 85 outliers final: 0 residues processed: 85 average time/residue: 0.8482 time to fit residues: 150.7019 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1455 optimal weight: 0.5980 chunk 170 optimal weight: 4.9990 chunk 859 optimal weight: 3.9990 chunk 1102 optimal weight: 9.9990 chunk 854 optimal weight: 9.9990 chunk 1270 optimal weight: 8.9990 chunk 842 optimal weight: 10.0000 chunk 1503 optimal weight: 0.2980 chunk 940 optimal weight: 10.0000 chunk 916 optimal weight: 7.9990 chunk 694 optimal weight: 40.0000 overall best weight: 3.5786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 104 HIS ** A 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 104 HIS ** B 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 144 ASN ** C 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 104 HIS D 193 HIS ** E 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 104 HIS ** F 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 104 HIS ** G 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 144 ASN ** H 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 104 HIS I 193 HIS ** J 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 104 HIS ** K 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 104 HIS ** L 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 144 ASN ** M 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 104 HIS N 193 HIS ** O 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 104 HIS ** P 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 104 HIS ** Q 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 144 ASN ** R 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 104 HIS S 193 HIS ** T 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 104 HIS ** U 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 104 HIS ** V 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 144 ASN ** W 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 104 HIS X 193 HIS ** Y 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 104 HIS ** Z 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0 104 HIS ** 0 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1 144 ASN ** 1 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 2 104 HIS 2 193 HIS 3 193 HIS ** 3 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4 104 HIS ** 4 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5 104 HIS ** 5 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 6 144 ASN ** 6 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 7 104 HIS 7 193 HIS 7 270 HIS 8 193 HIS ** 8 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 9 104 HIS ** 9 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 104 HIS ** a 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 144 ASN ** b 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 104 HIS c 193 HIS c 270 HIS d 193 HIS ** d 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 104 HIS ** e 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 104 HIS ** f 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 144 ASN ** g 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 104 HIS h 193 HIS h 270 HIS i 193 HIS ** i 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 104 HIS ** j 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 104 HIS ** k 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 144 ASN ** l 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 104 HIS m 193 HIS ** n 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 104 HIS ** o 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p 104 HIS ** p 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 144 ASN ** q 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 104 HIS r 193 HIS r 270 HIS s 193 HIS ** s 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 104 HIS ** t 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 104 HIS ** u 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** w 104 HIS w 193 HIS ** x 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 68 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8179 moved from start: 0.2633 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.042 124920 Z= 0.234 Angle : 0.624 7.260 169560 Z= 0.326 Chirality : 0.042 0.127 19080 Planarity : 0.004 0.035 22140 Dihedral : 5.032 28.619 17580 Min Nonbonded Distance : 2.253 Molprobity Statistics. All-atom Clashscore : 10.08 Ramachandran Plot: Outliers : 0.00 % Allowed : 11.98 % Favored : 88.02 % Rotamer: Outliers : 1.61 % Allowed : 22.99 % Favored : 75.40 % 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: -1.17 (0.07), residues: 15660 helix: 2.27 (0.07), residues: 4980 sheet: -1.86 (0.08), residues: 3540 loop : -2.52 (0.07), residues: 7140 *********************** 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 2963 residues out of total 12900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 201 poor density : 2762 time to evaluate : 10.046 Fit side-chains outliers start: 201 outliers final: 120 residues processed: 2834 average time/residue: 0.9995 time to fit residues: 5013.8913 Evaluate side-chains 2895 residues out of total 12900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 120 poor density : 2775 time to evaluate : 10.049 Switching outliers to nearest non-outliers outliers start: 120 outliers final: 0 residues processed: 120 average time/residue: 0.8478 time to fit residues: 207.2595 ------------------------------------------------------------------------------- Set rotamer restraints ********************** 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: 6.9990 chunk 898 optimal weight: 20.0000 chunk 452 optimal weight: 5.9990 chunk 295 optimal weight: 9.9990 chunk 291 optimal weight: 9.9990 chunk 955 optimal weight: 5.9990 chunk 1024 optimal weight: 6.9990 chunk 743 optimal weight: 2.9990 chunk 140 optimal weight: 5.9990 chunk 1181 optimal weight: 6.9990 overall best weight: 5.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 104 HIS A 217 GLN ** A 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 104 HIS ** C 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 104 HIS F 217 GLN ** F 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 104 HIS ** H 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 104 HIS K 217 GLN ** K 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 104 HIS ** M 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 104 HIS P 217 GLN ** P 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 104 HIS ** R 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 193 HIS ** T 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 104 HIS U 217 GLN ** U 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 104 HIS ** W 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 193 HIS ** Y 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 104 HIS Z 217 GLN ** Z 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1 104 HIS ** 1 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 3 193 HIS ** 3 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4 104 HIS 4 217 GLN ** 4 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 6 104 HIS ** 6 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 193 HIS ** 8 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 9 104 HIS 9 217 GLN ** 9 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 104 HIS ** b 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 193 HIS ** d 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 104 HIS e 217 GLN ** e 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 104 HIS ** g 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** i 193 HIS ** i 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 104 HIS j 217 GLN ** j 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 104 HIS ** l 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 104 HIS o 217 GLN ** o 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 104 HIS ** q 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 193 HIS ** s 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 104 HIS t 217 GLN ** t 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 104 HIS ** v 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 43 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8225 moved from start: 0.2544 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.047 124920 Z= 0.324 Angle : 0.672 7.885 169560 Z= 0.351 Chirality : 0.043 0.130 19080 Planarity : 0.004 0.037 22140 Dihedral : 5.260 30.211 17580 Min Nonbonded Distance : 2.260 Molprobity Statistics. All-atom Clashscore : 10.60 Ramachandran Plot: Outliers : 0.00 % Allowed : 13.20 % Favored : 86.80 % Rotamer: Outliers : 1.39 % Allowed : 23.30 % Favored : 75.30 % 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: -1.20 (0.07), residues: 15660 helix: 2.12 (0.07), residues: 5100 sheet: -1.98 (0.08), residues: 3540 loop : -2.46 (0.07), residues: 7020 *********************** 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 3015 residues out of total 12900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 174 poor density : 2841 time to evaluate : 9.938 Fit side-chains outliers start: 174 outliers final: 91 residues processed: 2881 average time/residue: 1.0081 time to fit residues: 5132.3015 Evaluate side-chains 2778 residues out of total 12900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 91 poor density : 2687 time to evaluate : 10.020 Switching outliers to nearest non-outliers outliers start: 91 outliers final: 0 residues processed: 91 average time/residue: 0.8959 time to fit residues: 165.4127 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1367 optimal weight: 1.9990 chunk 1440 optimal weight: 5.9990 chunk 1314 optimal weight: 7.9990 chunk 1401 optimal weight: 8.9990 chunk 843 optimal weight: 10.0000 chunk 610 optimal weight: 0.0170 chunk 1100 optimal weight: 2.9990 chunk 429 optimal weight: 0.0980 chunk 1266 optimal weight: 0.0470 chunk 1325 optimal weight: 6.9990 chunk 1396 optimal weight: 30.0000 overall best weight: 1.0320 ------------------------------------------------------------------------------- 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 104 HIS B 270 HIS C 270 HIS ** E 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 104 HIS ** F 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 104 HIS G 270 HIS H 270 HIS K 104 HIS ** K 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 104 HIS L 270 HIS M 270 HIS P 104 HIS ** P 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 104 HIS Q 270 HIS R 270 HIS ** T 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 104 HIS ** U 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 104 HIS V 270 HIS W 270 HIS ** Y 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 104 HIS ** Z 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0 104 HIS 0 270 HIS 1 270 HIS ** 3 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4 104 HIS ** 4 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5 104 HIS 5 270 HIS 6 270 HIS 7 270 HIS ** 8 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 9 104 HIS ** 9 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 104 HIS a 270 HIS b 270 HIS c 270 HIS d 193 HIS ** d 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 104 HIS ** e 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 104 HIS f 270 HIS g 270 HIS h 270 HIS ** i 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 104 HIS ** j 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 104 HIS k 270 HIS l 270 HIS o 104 HIS ** o 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p 104 HIS p 270 HIS q 270 HIS r 270 HIS ** s 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 104 HIS ** t 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 104 HIS u 270 HIS v 270 HIS Total number of N/Q/H flips: 53 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8110 moved from start: 0.3015 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.038 124920 Z= 0.163 Angle : 0.621 7.575 169560 Z= 0.324 Chirality : 0.041 0.138 19080 Planarity : 0.004 0.035 22140 Dihedral : 4.938 27.691 17580 Min Nonbonded Distance : 2.250 Molprobity Statistics. All-atom Clashscore : 9.42 Ramachandran Plot: Outliers : 0.00 % Allowed : 10.54 % Favored : 89.46 % Rotamer: Outliers : 0.67 % Allowed : 23.21 % Favored : 76.11 % 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: -1.00 (0.07), residues: 15660 helix: 2.42 (0.07), residues: 4980 sheet: -1.75 (0.08), residues: 3540 loop : -2.43 (0.07), residues: 7140 *********************** 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 3029 residues out of total 12900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 84 poor density : 2945 time to evaluate : 9.986 Fit side-chains outliers start: 84 outliers final: 55 residues processed: 2965 average time/residue: 1.0389 time to fit residues: 5445.0477 Evaluate side-chains 2783 residues out of total 12900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 55 poor density : 2728 time to evaluate : 9.929 Switching outliers to nearest non-outliers outliers start: 55 outliers final: 0 residues processed: 55 average time/residue: 0.8951 time to fit residues: 106.6666 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 920 optimal weight: 5.9990 chunk 1481 optimal weight: 0.0070 chunk 904 optimal weight: 0.9990 chunk 702 optimal weight: 20.0000 chunk 1029 optimal weight: 30.0000 chunk 1554 optimal weight: 9.9990 chunk 1430 optimal weight: 4.9990 chunk 1237 optimal weight: 6.9990 chunk 128 optimal weight: 10.0000 chunk 955 optimal weight: 5.9990 chunk 758 optimal weight: 0.7980 overall best weight: 2.5604 ------------------------------------------------------------------------------- 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** C 104 HIS E 104 HIS ** E 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 104 HIS ** F 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 104 HIS J 104 HIS ** J 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 104 HIS ** K 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 104 HIS O 104 HIS ** O 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 104 HIS ** P 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 104 HIS T 104 HIS ** T 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 104 HIS ** U 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 104 HIS Y 104 HIS ** Y 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 104 HIS ** Z 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1 104 HIS 3 104 HIS ** 3 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4 104 HIS ** 4 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 6 104 HIS 8 104 HIS ** 8 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 9 104 HIS ** 9 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 104 HIS d 104 HIS ** d 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 104 HIS ** e 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 104 HIS i 104 HIS ** i 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 104 HIS ** j 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 104 HIS n 104 HIS ** n 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 104 HIS ** o 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 104 HIS s 104 HIS ** s 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 104 HIS ** t 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 104 HIS x 104 HIS ** x 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 36 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8145 moved from start: 0.3043 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= 0.204 Angle : 0.638 9.855 169560 Z= 0.329 Chirality : 0.042 0.140 19080 Planarity : 0.004 0.034 22140 Dihedral : 4.960 27.724 17580 Min Nonbonded Distance : 2.250 Molprobity Statistics. All-atom Clashscore : 9.99 Ramachandran Plot: Outliers : 0.00 % Allowed : 10.96 % Favored : 89.04 % Rotamer: Outliers : 0.72 % Allowed : 23.97 % Favored : 75.30 % 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: -0.93 (0.07), residues: 15660 helix: 2.34 (0.07), residues: 5100 sheet: -1.72 (0.08), residues: 3540 loop : -2.35 (0.07), residues: 7020 ********************** 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 2900 residues out of total 12900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 90 poor density : 2810 time to evaluate : 10.264 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 outliers start: 90 outliers final: 84 residues processed: 2824 average time/residue: 1.0468 time to fit residues: 5207.9217 Evaluate side-chains 2861 residues out of total 12900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 84 poor density : 2777 time to evaluate : 9.930 Switching outliers to nearest non-outliers outliers start: 84 outliers final: 0 residues processed: 84 average time/residue: 0.8087 time to fit residues: 141.1120 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 983 optimal weight: 8.9990 chunk 1318 optimal weight: 30.0000 chunk 379 optimal weight: 30.0000 chunk 1141 optimal weight: 0.7980 chunk 182 optimal weight: 20.0000 chunk 343 optimal weight: 10.0000 chunk 1239 optimal weight: 2.9990 chunk 518 optimal weight: 7.9990 chunk 1272 optimal weight: 9.9990 chunk 156 optimal weight: 10.0000 chunk 228 optimal weight: 5.9990 overall best weight: 5.3588 ------------------------------------------------------------------------------- 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 104 HIS D 104 HIS ** E 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 104 HIS I 104 HIS ** J 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 104 HIS N 104 HIS ** O 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 104 HIS S 104 HIS ** T 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 104 HIS X 104 HIS ** Y 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0 104 HIS 2 104 HIS ** 3 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5 104 HIS 7 104 HIS ** 8 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 104 HIS c 104 HIS ** d 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 104 HIS g 104 HIS h 104 HIS ** i 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 104 HIS ** l 256 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 104 HIS ** n 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p 104 HIS ** q 256 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 104 HIS ** s 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 104 HIS v 104 HIS w 104 HIS ** x 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3490 r_free = 0.3490 target = 0.133701 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3130 r_free = 0.3130 target = 0.106199 restraints weight = 179619.793| |-----------------------------------------------------------------------------| r_work (start): 0.3196 rms_B_bonded: 2.50 r_work: 0.3071 rms_B_bonded: 3.00 restraints_weight: 0.5000 r_work (final): 0.3071 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8379 moved from start: 0.2831 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.049 124920 Z= 0.319 Angle : 0.690 9.928 169560 Z= 0.357 Chirality : 0.043 0.132 19080 Planarity : 0.004 0.049 22140 Dihedral : 5.280 30.039 17580 Min Nonbonded Distance : 2.254 Molprobity Statistics. All-atom Clashscore : 10.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 12.32 % Favored : 87.68 % Rotamer: Outliers : 0.81 % Allowed : 24.29 % Favored : 74.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % 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: -1.07 (0.07), residues: 15660 helix: 2.25 (0.07), residues: 5100 sheet: -1.88 (0.08), residues: 3540 loop : -2.42 (0.07), residues: 7020 =============================================================================== Job complete usr+sys time: 65835.59 seconds wall clock time: 1128 minutes 9.35 seconds (67689.35 seconds total)