Starting phenix.real_space_refine on Sun Mar 3 08:39:23 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ssk_10296/03_2024/6ssk_10296.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ssk_10296/03_2024/6ssk_10296.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.18 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ssk_10296/03_2024/6ssk_10296.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ssk_10296/03_2024/6ssk_10296.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ssk_10296/03_2024/6ssk_10296.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ssk_10296/03_2024/6ssk_10296.pdb" } resolution = 3.18 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.015 sd= 1.899 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 810 5.16 5 C 98520 2.51 5 N 27350 2.21 5 O 29220 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ASP 35": "OD1" <-> "OD2" Residue "A TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 55": "OD1" <-> "OD2" Residue "A GLU 94": "OE1" <-> "OE2" Residue "A ARG 138": "NH1" <-> "NH2" Residue "A GLU 146": "OE1" <-> "OE2" Residue "A PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 186": "OD1" <-> "OD2" Residue "A GLU 187": "OE1" <-> "OE2" Residue "A GLU 200": "OE1" <-> "OE2" Residue "A ASP 232": "OD1" <-> "OD2" Residue "B ASP 35": "OD1" <-> "OD2" Residue "B TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 90": "OD1" <-> "OD2" Residue "B ASP 111": "OD1" <-> "OD2" Residue "B GLU 135": "OE1" <-> "OE2" Residue "B ARG 138": "NH1" <-> "NH2" Residue "B GLU 146": "OE1" <-> "OE2" Residue "B PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 171": "OD1" <-> "OD2" Residue "B PHE 172": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 178": "OD1" <-> "OD2" Residue "B GLU 200": "OE1" <-> "OE2" Residue "B ASP 222": "OD1" <-> "OD2" Residue "C GLU 38": "OE1" <-> "OE2" Residue "C TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 55": "OD1" <-> "OD2" Residue "C ASP 67": "OD1" <-> "OD2" Residue "C ASP 90": "OD1" <-> "OD2" Residue "C GLU 94": "OE1" <-> "OE2" Residue "C ASP 109": "OD1" <-> "OD2" Residue "C ASP 111": "OD1" <-> "OD2" Residue "C GLU 135": "OE1" <-> "OE2" Residue "C ARG 138": "NH1" <-> "NH2" Residue "C ASP 178": "OD1" <-> "OD2" Residue "C ASP 186": "OD1" <-> "OD2" Residue "C GLU 200": "OE1" <-> "OE2" Residue "C ASP 222": "OD1" <-> "OD2" Residue "C ASP 232": "OD1" <-> "OD2" Residue "D GLU 135": "OE1" <-> "OE2" Residue "D ARG 138": "NH1" <-> "NH2" Residue "D ASP 150": "OD1" <-> "OD2" Residue "D ASP 171": "OD1" <-> "OD2" Residue "D GLU 200": "OE1" <-> "OE2" Residue "D GLU 205": "OE1" <-> "OE2" Residue "D ASP 222": "OD1" <-> "OD2" Residue "D ASP 232": "OD1" <-> "OD2" Residue "E ARG 24": "NH1" <-> "NH2" Residue "E GLU 38": "OE1" <-> "OE2" Residue "E ASP 67": "OD1" <-> "OD2" Residue "E ASP 90": "OD1" <-> "OD2" Residue "E ASP 109": "OD1" <-> "OD2" Residue "E GLU 135": "OE1" <-> "OE2" Residue "E ARG 138": "NH1" <-> "NH2" Residue "E ASP 150": "OD1" <-> "OD2" Residue "E ASP 186": "OD1" <-> "OD2" Residue "E GLU 195": "OE1" <-> "OE2" Residue "E ASP 222": "OD1" <-> "OD2" Residue "E ASP 232": "OD1" <-> "OD2" Residue "F GLU 22": "OE1" <-> "OE2" Residue "F ARG 24": "NH1" <-> "NH2" Residue "F ASP 67": "OD1" <-> "OD2" Residue "F GLU 135": "OE1" <-> "OE2" Residue "F ARG 138": "NH1" <-> "NH2" Residue "F PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 186": "OD1" <-> "OD2" Residue "F GLU 195": "OE1" <-> "OE2" Residue "F GLU 200": "OE1" <-> "OE2" Residue "F ASP 222": "OD1" <-> "OD2" Residue "G GLU 22": "OE1" <-> "OE2" Residue "G GLU 69": "OE1" <-> "OE2" Residue "G ASP 90": "OD1" <-> "OD2" Residue "G GLU 94": "OE1" <-> "OE2" Residue "G ASP 109": "OD1" <-> "OD2" Residue "G ASP 111": "OD1" <-> "OD2" Residue "G GLU 135": "OE1" <-> "OE2" Residue "G ARG 138": "NH1" <-> "NH2" Residue "G GLU 146": "OE1" <-> "OE2" Residue "G PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 171": "OD1" <-> "OD2" Residue "G GLU 200": "OE1" <-> "OE2" Residue "G GLU 205": "OE1" <-> "OE2" Residue "G ASP 222": "OD1" <-> "OD2" Residue "H GLU 94": "OE1" <-> "OE2" Residue "H ASP 109": "OD1" <-> "OD2" Residue "H GLU 135": "OE1" <-> "OE2" Residue "H ARG 138": "NH1" <-> "NH2" Residue "H PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 171": "OD1" <-> "OD2" Residue "H ASP 186": "OD1" <-> "OD2" Residue "H GLU 187": "OE1" <-> "OE2" Residue "H ASP 232": "OD1" <-> "OD2" Residue "I ASP 35": "OD1" <-> "OD2" Residue "I GLU 94": "OE1" <-> "OE2" Residue "I ARG 138": "NH1" <-> "NH2" Residue "I GLU 146": "OE1" <-> "OE2" Residue "I ASP 150": "OD1" <-> "OD2" Residue "I ASP 171": "OD1" <-> "OD2" Residue "I ASP 178": "OD1" <-> "OD2" Residue "I GLU 195": "OE1" <-> "OE2" Residue "J ASP 35": "OD1" <-> "OD2" Residue "J TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 55": "OD1" <-> "OD2" Residue "J GLU 94": "OE1" <-> "OE2" Residue "J ARG 138": "NH1" <-> "NH2" Residue "J GLU 146": "OE1" <-> "OE2" Residue "J PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 186": "OD1" <-> "OD2" Residue "J GLU 187": "OE1" <-> "OE2" Residue "J GLU 200": "OE1" <-> "OE2" Residue "J ASP 232": "OD1" <-> "OD2" Residue "K ASP 35": "OD1" <-> "OD2" Residue "K TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 90": "OD1" <-> "OD2" Residue "K ASP 111": "OD1" <-> "OD2" Residue "K GLU 135": "OE1" <-> "OE2" Residue "K ARG 138": "NH1" <-> "NH2" Residue "K GLU 146": "OE1" <-> "OE2" Residue "K PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 171": "OD1" <-> "OD2" Residue "K PHE 172": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 178": "OD1" <-> "OD2" Residue "K GLU 200": "OE1" <-> "OE2" Residue "K ASP 222": "OD1" <-> "OD2" Residue "L GLU 38": "OE1" <-> "OE2" Residue "L TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 55": "OD1" <-> "OD2" Residue "L ASP 67": "OD1" <-> "OD2" Residue "L ASP 90": "OD1" <-> "OD2" Residue "L GLU 94": "OE1" <-> "OE2" Residue "L ASP 109": "OD1" <-> "OD2" Residue "L ASP 111": "OD1" <-> "OD2" Residue "L GLU 135": "OE1" <-> "OE2" Residue "L ARG 138": "NH1" <-> "NH2" Residue "L ASP 178": "OD1" <-> "OD2" Residue "L ASP 186": "OD1" <-> "OD2" Residue "L GLU 200": "OE1" <-> "OE2" Residue "L ASP 222": "OD1" <-> "OD2" Residue "L ASP 232": "OD1" <-> "OD2" Residue "M GLU 135": "OE1" <-> "OE2" Residue "M ARG 138": "NH1" <-> "NH2" Residue "M ASP 150": "OD1" <-> "OD2" Residue "M ASP 171": "OD1" <-> "OD2" Residue "M GLU 200": "OE1" <-> "OE2" Residue "M GLU 205": "OE1" <-> "OE2" Residue "M ASP 222": "OD1" <-> "OD2" Residue "M ASP 232": "OD1" <-> "OD2" Residue "N ARG 24": "NH1" <-> "NH2" Residue "N GLU 38": "OE1" <-> "OE2" Residue "N ASP 67": "OD1" <-> "OD2" Residue "N ASP 90": "OD1" <-> "OD2" Residue "N ASP 109": "OD1" <-> "OD2" Residue "N GLU 135": "OE1" <-> "OE2" Residue "N ARG 138": "NH1" <-> "NH2" Residue "N ASP 150": "OD1" <-> "OD2" Residue "N ASP 186": "OD1" <-> "OD2" Residue "N GLU 195": "OE1" <-> "OE2" Residue "N ASP 222": "OD1" <-> "OD2" Residue "N ASP 232": "OD1" <-> "OD2" Residue "O GLU 22": "OE1" <-> "OE2" Residue "O ARG 24": "NH1" <-> "NH2" Residue "O ASP 67": "OD1" <-> "OD2" Residue "O GLU 135": "OE1" <-> "OE2" Residue "O ARG 138": "NH1" <-> "NH2" Residue "O PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 186": "OD1" <-> "OD2" Residue "O GLU 195": "OE1" <-> "OE2" Residue "O GLU 200": "OE1" <-> "OE2" Residue "O ASP 222": "OD1" <-> "OD2" Residue "P GLU 22": "OE1" <-> "OE2" Residue "P GLU 69": "OE1" <-> "OE2" Residue "P ASP 90": "OD1" <-> "OD2" Residue "P GLU 94": "OE1" <-> "OE2" Residue "P ASP 109": "OD1" <-> "OD2" Residue "P ASP 111": "OD1" <-> "OD2" Residue "P GLU 135": "OE1" <-> "OE2" Residue "P ARG 138": "NH1" <-> "NH2" Residue "P GLU 146": "OE1" <-> "OE2" Residue "P PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ASP 171": "OD1" <-> "OD2" Residue "P GLU 200": "OE1" <-> "OE2" Residue "P GLU 205": "OE1" <-> "OE2" Residue "P ASP 222": "OD1" <-> "OD2" Residue "Q GLU 94": "OE1" <-> "OE2" Residue "Q ASP 109": "OD1" <-> "OD2" Residue "Q GLU 135": "OE1" <-> "OE2" Residue "Q ARG 138": "NH1" <-> "NH2" Residue "Q PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 171": "OD1" <-> "OD2" Residue "Q ASP 186": "OD1" <-> "OD2" Residue "Q GLU 187": "OE1" <-> "OE2" Residue "Q ASP 232": "OD1" <-> "OD2" Residue "R ASP 35": "OD1" <-> "OD2" Residue "R GLU 94": "OE1" <-> "OE2" Residue "R ARG 138": "NH1" <-> "NH2" Residue "R GLU 146": "OE1" <-> "OE2" Residue "R ASP 150": "OD1" <-> "OD2" Residue "R ASP 171": "OD1" <-> "OD2" Residue "R ASP 178": "OD1" <-> "OD2" Residue "R GLU 195": "OE1" <-> "OE2" Residue "S ASP 35": "OD1" <-> "OD2" Residue "S TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 55": "OD1" <-> "OD2" Residue "S GLU 94": "OE1" <-> "OE2" Residue "S ARG 138": "NH1" <-> "NH2" Residue "S GLU 146": "OE1" <-> "OE2" Residue "S PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 186": "OD1" <-> "OD2" Residue "S GLU 187": "OE1" <-> "OE2" Residue "S GLU 200": "OE1" <-> "OE2" Residue "S ASP 232": "OD1" <-> "OD2" Residue "T ASP 35": "OD1" <-> "OD2" Residue "T TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 90": "OD1" <-> "OD2" Residue "T ASP 111": "OD1" <-> "OD2" Residue "T GLU 135": "OE1" <-> "OE2" Residue "T ARG 138": "NH1" <-> "NH2" Residue "T GLU 146": "OE1" <-> "OE2" Residue "T PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 171": "OD1" <-> "OD2" Residue "T PHE 172": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 178": "OD1" <-> "OD2" Residue "T GLU 200": "OE1" <-> "OE2" Residue "T ASP 222": "OD1" <-> "OD2" Residue "U GLU 38": "OE1" <-> "OE2" Residue "U TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 55": "OD1" <-> "OD2" Residue "U ASP 67": "OD1" <-> "OD2" Residue "U ASP 90": "OD1" <-> "OD2" Residue "U GLU 94": "OE1" <-> "OE2" Residue "U ASP 109": "OD1" <-> "OD2" Residue "U ASP 111": "OD1" <-> "OD2" Residue "U GLU 135": "OE1" <-> "OE2" Residue "U ARG 138": "NH1" <-> "NH2" Residue "U ASP 178": "OD1" <-> "OD2" Residue "U ASP 186": "OD1" <-> "OD2" Residue "U GLU 200": "OE1" <-> "OE2" Residue "U ASP 222": "OD1" <-> "OD2" Residue "U ASP 232": "OD1" <-> "OD2" Residue "V GLU 135": "OE1" <-> "OE2" Residue "V ARG 138": "NH1" <-> "NH2" Residue "V ASP 150": "OD1" <-> "OD2" Residue "V ASP 171": "OD1" <-> "OD2" Residue "V GLU 200": "OE1" <-> "OE2" Residue "V GLU 205": "OE1" <-> "OE2" Residue "V ASP 222": "OD1" <-> "OD2" Residue "V ASP 232": "OD1" <-> "OD2" Residue "W ARG 24": "NH1" <-> "NH2" Residue "W GLU 38": "OE1" <-> "OE2" Residue "W ASP 67": "OD1" <-> "OD2" Residue "W ASP 90": "OD1" <-> "OD2" Residue "W ASP 109": "OD1" <-> "OD2" Residue "W GLU 135": "OE1" <-> "OE2" Residue "W ARG 138": "NH1" <-> "NH2" Residue "W ASP 150": "OD1" <-> "OD2" Residue "W ASP 186": "OD1" <-> "OD2" Residue "W GLU 195": "OE1" <-> "OE2" Residue "W ASP 222": "OD1" <-> "OD2" Residue "W ASP 232": "OD1" <-> "OD2" Residue "X GLU 22": "OE1" <-> "OE2" Residue "X ARG 24": "NH1" <-> "NH2" Residue "X ASP 67": "OD1" <-> "OD2" Residue "X GLU 135": "OE1" <-> "OE2" Residue "X ARG 138": "NH1" <-> "NH2" Residue "X PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ASP 186": "OD1" <-> "OD2" Residue "X GLU 195": "OE1" <-> "OE2" Residue "X GLU 200": "OE1" <-> "OE2" Residue "X ASP 222": "OD1" <-> "OD2" Residue "Y GLU 22": "OE1" <-> "OE2" Residue "Y GLU 69": "OE1" <-> "OE2" Residue "Y ASP 90": "OD1" <-> "OD2" Residue "Y GLU 94": "OE1" <-> "OE2" Residue "Y ASP 109": "OD1" <-> "OD2" Residue "Y ASP 111": "OD1" <-> "OD2" Residue "Y GLU 135": "OE1" <-> "OE2" Residue "Y ARG 138": "NH1" <-> "NH2" Residue "Y GLU 146": "OE1" <-> "OE2" Residue "Y PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ASP 171": "OD1" <-> "OD2" Residue "Y GLU 200": "OE1" <-> "OE2" Residue "Y GLU 205": "OE1" <-> "OE2" Residue "Y ASP 222": "OD1" <-> "OD2" Residue "Z GLU 94": "OE1" <-> "OE2" Residue "Z ASP 109": "OD1" <-> "OD2" Residue "Z GLU 135": "OE1" <-> "OE2" Residue "Z ARG 138": "NH1" <-> "NH2" Residue "Z PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ASP 171": "OD1" <-> "OD2" Residue "Z ASP 186": "OD1" <-> "OD2" Residue "Z GLU 187": "OE1" <-> "OE2" Residue "Z ASP 232": "OD1" <-> "OD2" Residue "0 ASP 35": "OD1" <-> "OD2" Residue "0 GLU 94": "OE1" <-> "OE2" Residue "0 ARG 138": "NH1" <-> "NH2" Residue "0 GLU 146": "OE1" <-> "OE2" Residue "0 ASP 150": "OD1" <-> "OD2" Residue "0 ASP 171": "OD1" <-> "OD2" Residue "0 ASP 178": "OD1" <-> "OD2" Residue "0 GLU 195": "OE1" <-> "OE2" Residue "1 ASP 35": "OD1" <-> "OD2" Residue "1 TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ASP 55": "OD1" <-> "OD2" Residue "1 GLU 94": "OE1" <-> "OE2" Residue "1 ARG 138": "NH1" <-> "NH2" Residue "1 GLU 146": "OE1" <-> "OE2" Residue "1 PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ASP 186": "OD1" <-> "OD2" Residue "1 GLU 187": "OE1" <-> "OE2" Residue "1 GLU 200": "OE1" <-> "OE2" Residue "1 ASP 232": "OD1" <-> "OD2" Residue "2 ASP 35": "OD1" <-> "OD2" Residue "2 TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ASP 90": "OD1" <-> "OD2" Residue "2 ASP 111": "OD1" <-> "OD2" Residue "2 GLU 135": "OE1" <-> "OE2" Residue "2 ARG 138": "NH1" <-> "NH2" Residue "2 GLU 146": "OE1" <-> "OE2" Residue "2 PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ASP 171": "OD1" <-> "OD2" Residue "2 PHE 172": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ASP 178": "OD1" <-> "OD2" Residue "2 GLU 200": "OE1" <-> "OE2" Residue "2 ASP 222": "OD1" <-> "OD2" Residue "3 GLU 38": "OE1" <-> "OE2" Residue "3 TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ASP 55": "OD1" <-> "OD2" Residue "3 ASP 67": "OD1" <-> "OD2" Residue "3 ASP 90": "OD1" <-> "OD2" Residue "3 GLU 94": "OE1" <-> "OE2" Residue "3 ASP 109": "OD1" <-> "OD2" Residue "3 ASP 111": "OD1" <-> "OD2" Residue "3 GLU 135": "OE1" <-> "OE2" Residue "3 ARG 138": "NH1" <-> "NH2" Residue "3 ASP 178": "OD1" <-> "OD2" Residue "3 ASP 186": "OD1" <-> "OD2" Residue "3 GLU 200": "OE1" <-> "OE2" Residue "3 ASP 222": "OD1" <-> "OD2" Residue "3 ASP 232": "OD1" <-> "OD2" Residue "4 GLU 135": "OE1" <-> "OE2" Residue "4 ARG 138": "NH1" <-> "NH2" Residue "4 ASP 150": "OD1" <-> "OD2" Residue "4 ASP 171": "OD1" <-> "OD2" Residue "4 GLU 200": "OE1" <-> "OE2" Residue "4 GLU 205": "OE1" <-> "OE2" Residue "4 ASP 222": "OD1" <-> "OD2" Residue "4 ASP 232": "OD1" <-> "OD2" Residue "5 ARG 24": "NH1" <-> "NH2" Residue "5 GLU 38": "OE1" <-> "OE2" Residue "5 ASP 67": "OD1" <-> "OD2" Residue "5 ASP 90": "OD1" <-> "OD2" Residue "5 ASP 109": "OD1" <-> "OD2" Residue "5 GLU 135": "OE1" <-> "OE2" Residue "5 ARG 138": "NH1" <-> "NH2" Residue "5 ASP 150": "OD1" <-> "OD2" Residue "5 ASP 186": "OD1" <-> "OD2" Residue "5 GLU 195": "OE1" <-> "OE2" Residue "5 ASP 222": "OD1" <-> "OD2" Residue "5 ASP 232": "OD1" <-> "OD2" Residue "6 GLU 22": "OE1" <-> "OE2" Residue "6 ARG 24": "NH1" <-> "NH2" Residue "6 ASP 67": "OD1" <-> "OD2" Residue "6 GLU 135": "OE1" <-> "OE2" Residue "6 ARG 138": "NH1" <-> "NH2" Residue "6 PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 ASP 186": "OD1" <-> "OD2" Residue "6 GLU 195": "OE1" <-> "OE2" Residue "6 GLU 200": "OE1" <-> "OE2" Residue "6 ASP 222": "OD1" <-> "OD2" Residue "7 GLU 22": "OE1" <-> "OE2" Residue "7 GLU 69": "OE1" <-> "OE2" Residue "7 ASP 90": "OD1" <-> "OD2" Residue "7 GLU 94": "OE1" <-> "OE2" Residue "7 ASP 109": "OD1" <-> "OD2" Residue "7 ASP 111": "OD1" <-> "OD2" Residue "7 GLU 135": "OE1" <-> "OE2" Residue "7 ARG 138": "NH1" <-> "NH2" Residue "7 GLU 146": "OE1" <-> "OE2" Residue "7 PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 ASP 171": "OD1" <-> "OD2" Residue "7 GLU 200": "OE1" <-> "OE2" Residue "7 GLU 205": "OE1" <-> "OE2" Residue "7 ASP 222": "OD1" <-> "OD2" Residue "8 GLU 94": "OE1" <-> "OE2" Residue "8 ASP 109": "OD1" <-> "OD2" Residue "8 GLU 135": "OE1" <-> "OE2" Residue "8 ARG 138": "NH1" <-> "NH2" Residue "8 PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 ASP 171": "OD1" <-> "OD2" Residue "8 ASP 186": "OD1" <-> "OD2" Residue "8 GLU 187": "OE1" <-> "OE2" Residue "8 ASP 232": "OD1" <-> "OD2" Residue "9 ASP 35": "OD1" <-> "OD2" Residue "9 GLU 94": "OE1" <-> "OE2" Residue "9 ARG 138": "NH1" <-> "NH2" Residue "9 GLU 146": "OE1" <-> "OE2" Residue "9 ASP 150": "OD1" <-> "OD2" Residue "9 ASP 171": "OD1" <-> "OD2" Residue "9 ASP 178": "OD1" <-> "OD2" Residue "9 GLU 195": "OE1" <-> "OE2" Residue "a ASP 35": "OD1" <-> "OD2" Residue "a TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 55": "OD1" <-> "OD2" Residue "a GLU 94": "OE1" <-> "OE2" Residue "a ARG 138": "NH1" <-> "NH2" Residue "a GLU 146": "OE1" <-> "OE2" Residue "a PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 186": "OD1" <-> "OD2" Residue "a GLU 187": "OE1" <-> "OE2" Residue "a GLU 200": "OE1" <-> "OE2" Residue "a ASP 232": "OD1" <-> "OD2" Residue "b ASP 35": "OD1" <-> "OD2" Residue "b TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 90": "OD1" <-> "OD2" Residue "b ASP 111": "OD1" <-> "OD2" Residue "b GLU 135": "OE1" <-> "OE2" Residue "b ARG 138": "NH1" <-> "NH2" Residue "b GLU 146": "OE1" <-> "OE2" Residue "b PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 171": "OD1" <-> "OD2" Residue "b PHE 172": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 178": "OD1" <-> "OD2" Residue "b GLU 200": "OE1" <-> "OE2" Residue "b ASP 222": "OD1" <-> "OD2" Residue "c GLU 38": "OE1" <-> "OE2" Residue "c TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 55": "OD1" <-> "OD2" Residue "c ASP 67": "OD1" <-> "OD2" Residue "c ASP 90": "OD1" <-> "OD2" Residue "c GLU 94": "OE1" <-> "OE2" Residue "c ASP 109": "OD1" <-> "OD2" Residue "c ASP 111": "OD1" <-> "OD2" Residue "c GLU 135": "OE1" <-> "OE2" Residue "c ARG 138": "NH1" <-> "NH2" Residue "c ASP 178": "OD1" <-> "OD2" Residue "c ASP 186": "OD1" <-> "OD2" Residue "c GLU 200": "OE1" <-> "OE2" Residue "c ASP 222": "OD1" <-> "OD2" Residue "c ASP 232": "OD1" <-> "OD2" Residue "d GLU 135": "OE1" <-> "OE2" Residue "d ARG 138": "NH1" <-> "NH2" Residue "d ASP 150": "OD1" <-> "OD2" Residue "d ASP 171": "OD1" <-> "OD2" Residue "d GLU 200": "OE1" <-> "OE2" Residue "d GLU 205": "OE1" <-> "OE2" Residue "d ASP 222": "OD1" <-> "OD2" Residue "d ASP 232": "OD1" <-> "OD2" Residue "e ARG 24": "NH1" <-> "NH2" Residue "e GLU 38": "OE1" <-> "OE2" Residue "e ASP 67": "OD1" <-> "OD2" Residue "e ASP 90": "OD1" <-> "OD2" Residue "e ASP 109": "OD1" <-> "OD2" Residue "e GLU 135": "OE1" <-> "OE2" Residue "e ARG 138": "NH1" <-> "NH2" Residue "e ASP 150": "OD1" <-> "OD2" Residue "e ASP 186": "OD1" <-> "OD2" Residue "e GLU 195": "OE1" <-> "OE2" Residue "e ASP 222": "OD1" <-> "OD2" Residue "e ASP 232": "OD1" <-> "OD2" Residue "f GLU 22": "OE1" <-> "OE2" Residue "f ARG 24": "NH1" <-> "NH2" Residue "f ASP 67": "OD1" <-> "OD2" Residue "f GLU 135": "OE1" <-> "OE2" Residue "f ARG 138": "NH1" <-> "NH2" Residue "f PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ASP 186": "OD1" <-> "OD2" Residue "f GLU 195": "OE1" <-> "OE2" Residue "f GLU 200": "OE1" <-> "OE2" Residue "f ASP 222": "OD1" <-> "OD2" Residue "g GLU 22": "OE1" <-> "OE2" Residue "g GLU 69": "OE1" <-> "OE2" Residue "g ASP 90": "OD1" <-> "OD2" Residue "g GLU 94": "OE1" <-> "OE2" Residue "g ASP 109": "OD1" <-> "OD2" Residue "g ASP 111": "OD1" <-> "OD2" Residue "g GLU 135": "OE1" <-> "OE2" Residue "g ARG 138": "NH1" <-> "NH2" Residue "g GLU 146": "OE1" <-> "OE2" Residue "g PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ASP 171": "OD1" <-> "OD2" Residue "g GLU 200": "OE1" <-> "OE2" Residue "g GLU 205": "OE1" <-> "OE2" Residue "g ASP 222": "OD1" <-> "OD2" Residue "h GLU 94": "OE1" <-> "OE2" Residue "h ASP 109": "OD1" <-> "OD2" Residue "h GLU 135": "OE1" <-> "OE2" Residue "h ARG 138": "NH1" <-> "NH2" Residue "h PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ASP 171": "OD1" <-> "OD2" Residue "h ASP 186": "OD1" <-> "OD2" Residue "h GLU 187": "OE1" <-> "OE2" Residue "h ASP 232": "OD1" <-> "OD2" Residue "i ASP 35": "OD1" <-> "OD2" Residue "i GLU 94": "OE1" <-> "OE2" Residue "i ARG 138": "NH1" <-> "NH2" Residue "i GLU 146": "OE1" <-> "OE2" Residue "i ASP 150": "OD1" <-> "OD2" Residue "i ASP 171": "OD1" <-> "OD2" Residue "i ASP 178": "OD1" <-> "OD2" Residue "i GLU 195": "OE1" <-> "OE2" Residue "j ASP 35": "OD1" <-> "OD2" Residue "j TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ASP 55": "OD1" <-> "OD2" Residue "j GLU 94": "OE1" <-> "OE2" Residue "j ARG 138": "NH1" <-> "NH2" Residue "j GLU 146": "OE1" <-> "OE2" Residue "j PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ASP 186": "OD1" <-> "OD2" Residue "j GLU 187": "OE1" <-> "OE2" Residue "j GLU 200": "OE1" <-> "OE2" Residue "j ASP 232": "OD1" <-> "OD2" Residue "k ASP 35": "OD1" <-> "OD2" Residue "k TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ASP 90": "OD1" <-> "OD2" Residue "k ASP 111": "OD1" <-> "OD2" Residue "k GLU 135": "OE1" <-> "OE2" Residue "k ARG 138": "NH1" <-> "NH2" Residue "k GLU 146": "OE1" <-> "OE2" Residue "k PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ASP 171": "OD1" <-> "OD2" Residue "k PHE 172": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ASP 178": "OD1" <-> "OD2" Residue "k GLU 200": "OE1" <-> "OE2" Residue "k ASP 222": "OD1" <-> "OD2" Residue "l GLU 38": "OE1" <-> "OE2" Residue "l TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ASP 55": "OD1" <-> "OD2" Residue "l ASP 67": "OD1" <-> "OD2" Residue "l ASP 90": "OD1" <-> "OD2" Residue "l GLU 94": "OE1" <-> "OE2" Residue "l ASP 109": "OD1" <-> "OD2" Residue "l ASP 111": "OD1" <-> "OD2" Residue "l GLU 135": "OE1" <-> "OE2" Residue "l ARG 138": "NH1" <-> "NH2" Residue "l ASP 178": "OD1" <-> "OD2" Residue "l ASP 186": "OD1" <-> "OD2" Residue "l GLU 200": "OE1" <-> "OE2" Residue "l ASP 222": "OD1" <-> "OD2" Residue "l ASP 232": "OD1" <-> "OD2" Residue "m GLU 135": "OE1" <-> "OE2" Residue "m ARG 138": "NH1" <-> "NH2" Residue "m ASP 150": "OD1" <-> "OD2" Residue "m ASP 171": "OD1" <-> "OD2" Residue "m GLU 200": "OE1" <-> "OE2" Residue "m GLU 205": "OE1" <-> "OE2" Residue "m ASP 222": "OD1" <-> "OD2" Residue "m ASP 232": "OD1" <-> "OD2" Residue "n ARG 24": "NH1" <-> "NH2" Residue "n GLU 38": "OE1" <-> "OE2" Residue "n ASP 67": "OD1" <-> "OD2" Residue "n ASP 90": "OD1" <-> "OD2" Residue "n ASP 109": "OD1" <-> "OD2" Residue "n GLU 135": "OE1" <-> "OE2" Residue "n ARG 138": "NH1" <-> "NH2" Residue "n ASP 150": "OD1" <-> "OD2" Residue "n ASP 186": "OD1" <-> "OD2" Residue "n GLU 195": "OE1" <-> "OE2" Residue "n ASP 222": "OD1" <-> "OD2" Residue "n ASP 232": "OD1" <-> "OD2" Residue "o GLU 22": "OE1" <-> "OE2" Residue "o ARG 24": "NH1" <-> "NH2" Residue "o ASP 67": "OD1" <-> "OD2" Residue "o GLU 135": "OE1" <-> "OE2" Residue "o ARG 138": "NH1" <-> "NH2" Residue "o PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ASP 186": "OD1" <-> "OD2" Residue "o GLU 195": "OE1" <-> "OE2" Residue "o GLU 200": "OE1" <-> "OE2" Residue "o ASP 222": "OD1" <-> "OD2" Residue "p GLU 22": "OE1" <-> "OE2" Residue "p GLU 69": "OE1" <-> "OE2" Residue "p ASP 90": "OD1" <-> "OD2" Residue "p GLU 94": "OE1" <-> "OE2" Residue "p ASP 109": "OD1" <-> "OD2" Residue "p ASP 111": "OD1" <-> "OD2" Residue "p GLU 135": "OE1" <-> "OE2" Residue "p ARG 138": "NH1" <-> "NH2" Residue "p GLU 146": "OE1" <-> "OE2" Residue "p PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ASP 171": "OD1" <-> "OD2" Residue "p GLU 200": "OE1" <-> "OE2" Residue "p GLU 205": "OE1" <-> "OE2" Residue "p ASP 222": "OD1" <-> "OD2" Residue "q GLU 94": "OE1" <-> "OE2" Residue "q ASP 109": "OD1" <-> "OD2" Residue "q GLU 135": "OE1" <-> "OE2" Residue "q ARG 138": "NH1" <-> "NH2" Residue "q PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ASP 171": "OD1" <-> "OD2" Residue "q ASP 186": "OD1" <-> "OD2" Residue "q GLU 187": "OE1" <-> "OE2" Residue "q ASP 232": "OD1" <-> "OD2" Residue "r ASP 35": "OD1" <-> "OD2" Residue "r GLU 94": "OE1" <-> "OE2" Residue "r ARG 138": "NH1" <-> "NH2" Residue "r GLU 146": "OE1" <-> "OE2" Residue "r ASP 150": "OD1" <-> "OD2" Residue "r ASP 171": "OD1" <-> "OD2" Residue "r ASP 178": "OD1" <-> "OD2" Residue "r GLU 195": "OE1" <-> "OE2" Residue "s ASP 35": "OD1" <-> "OD2" Residue "s TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ASP 55": "OD1" <-> "OD2" Residue "s GLU 94": "OE1" <-> "OE2" Residue "s ARG 138": "NH1" <-> "NH2" Residue "s GLU 146": "OE1" <-> "OE2" Residue "s PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ASP 186": "OD1" <-> "OD2" Residue "s GLU 187": "OE1" <-> "OE2" Residue "s GLU 200": "OE1" <-> "OE2" Residue "s ASP 232": "OD1" <-> "OD2" Residue "t ASP 35": "OD1" <-> "OD2" Residue "t TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ASP 90": "OD1" <-> "OD2" Residue "t ASP 111": "OD1" <-> "OD2" Residue "t GLU 135": "OE1" <-> "OE2" Residue "t ARG 138": "NH1" <-> "NH2" Residue "t GLU 146": "OE1" <-> "OE2" Residue "t PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ASP 171": "OD1" <-> "OD2" Residue "t PHE 172": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ASP 178": "OD1" <-> "OD2" Residue "t GLU 200": "OE1" <-> "OE2" Residue "t ASP 222": "OD1" <-> "OD2" Residue "u GLU 38": "OE1" <-> "OE2" Residue "u TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ASP 55": "OD1" <-> "OD2" Residue "u ASP 67": "OD1" <-> "OD2" Residue "u ASP 90": "OD1" <-> "OD2" Residue "u GLU 94": "OE1" <-> "OE2" Residue "u ASP 109": "OD1" <-> "OD2" Residue "u ASP 111": "OD1" <-> "OD2" Residue "u GLU 135": "OE1" <-> "OE2" Residue "u ARG 138": "NH1" <-> "NH2" Residue "u ASP 178": "OD1" <-> "OD2" Residue "u ASP 186": "OD1" <-> "OD2" Residue "u GLU 200": "OE1" <-> "OE2" Residue "u ASP 222": "OD1" <-> "OD2" Residue "u ASP 232": "OD1" <-> "OD2" Residue "v GLU 135": "OE1" <-> "OE2" Residue "v ARG 138": "NH1" <-> "NH2" Residue "v ASP 150": "OD1" <-> "OD2" Residue "v ASP 171": "OD1" <-> "OD2" Residue "v GLU 200": "OE1" <-> "OE2" Residue "v GLU 205": "OE1" <-> "OE2" Residue "v ASP 222": "OD1" <-> "OD2" Residue "v ASP 232": "OD1" <-> "OD2" Residue "w ARG 24": "NH1" <-> "NH2" Residue "w GLU 38": "OE1" <-> "OE2" Residue "w ASP 67": "OD1" <-> "OD2" Residue "w ASP 90": "OD1" <-> "OD2" Residue "w ASP 109": "OD1" <-> "OD2" Residue "w GLU 135": "OE1" <-> "OE2" Residue "w ARG 138": "NH1" <-> "NH2" Residue "w ASP 150": "OD1" <-> "OD2" Residue "w ASP 186": "OD1" <-> "OD2" Residue "w GLU 195": "OE1" <-> "OE2" Residue "w ASP 222": "OD1" <-> "OD2" Residue "w ASP 232": "OD1" <-> "OD2" Residue "x GLU 22": "OE1" <-> "OE2" Residue "x ARG 24": "NH1" <-> "NH2" Residue "x ASP 67": "OD1" <-> "OD2" Residue "x GLU 135": "OE1" <-> "OE2" Residue "x ARG 138": "NH1" <-> "NH2" Residue "x PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ASP 186": "OD1" <-> "OD2" Residue "x GLU 195": "OE1" <-> "OE2" Residue "x GLU 200": "OE1" <-> "OE2" Residue "x ASP 222": "OD1" <-> "OD2" Residue "y GLU 22": "OE1" <-> "OE2" Residue "y GLU 69": "OE1" <-> "OE2" Residue "y ASP 90": "OD1" <-> "OD2" Residue "y GLU 94": "OE1" <-> "OE2" Residue "y ASP 109": "OD1" <-> "OD2" Residue "y ASP 111": "OD1" <-> "OD2" Residue "y GLU 135": "OE1" <-> "OE2" Residue "y ARG 138": "NH1" <-> "NH2" Residue "y GLU 146": "OE1" <-> "OE2" Residue "y PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y ASP 171": "OD1" <-> "OD2" Residue "y GLU 200": "OE1" <-> "OE2" Residue "y GLU 205": "OE1" <-> "OE2" Residue "y ASP 222": "OD1" <-> "OD2" Residue "z GLU 94": "OE1" <-> "OE2" Residue "z ASP 109": "OD1" <-> "OD2" Residue "z GLU 135": "OE1" <-> "OE2" Residue "z ARG 138": "NH1" <-> "NH2" Residue "z PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z ASP 171": "OD1" <-> "OD2" Residue "z ASP 186": "OD1" <-> "OD2" Residue "z GLU 187": "OE1" <-> "OE2" Residue "z ASP 232": "OD1" <-> "OD2" Residue "AA ASP 35": "OD1" <-> "OD2" Residue "AA GLU 94": "OE1" <-> "OE2" Residue "AA ARG 138": "NH1" <-> "NH2" Residue "AA GLU 146": "OE1" <-> "OE2" Residue "AA ASP 150": "OD1" <-> "OD2" Residue "AA ASP 171": "OD1" <-> "OD2" Residue "AA ASP 178": "OD1" <-> "OD2" Residue "AA GLU 195": "OE1" <-> "OE2" Residue "AB ASP 35": "OD1" <-> "OD2" Residue "AB TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AB ASP 55": "OD1" <-> "OD2" Residue "AB GLU 94": "OE1" <-> "OE2" Residue "AB ARG 138": "NH1" <-> "NH2" Residue "AB GLU 146": "OE1" <-> "OE2" Residue "AB PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AB TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AB ASP 186": "OD1" <-> "OD2" Residue "AB GLU 187": "OE1" <-> "OE2" Residue "AB GLU 200": "OE1" <-> "OE2" Residue "AB ASP 232": "OD1" <-> "OD2" Residue "AC ASP 35": "OD1" <-> "OD2" Residue "AC TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AC ASP 90": "OD1" <-> "OD2" Residue "AC ASP 111": "OD1" <-> "OD2" Residue "AC GLU 135": "OE1" <-> "OE2" Residue "AC ARG 138": "NH1" <-> "NH2" Residue "AC GLU 146": "OE1" <-> "OE2" Residue "AC PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AC TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AC ASP 171": "OD1" <-> "OD2" Residue "AC PHE 172": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AC ASP 178": "OD1" <-> "OD2" Residue "AC GLU 200": "OE1" <-> "OE2" Residue "AC ASP 222": "OD1" <-> "OD2" Residue "AD GLU 38": "OE1" <-> "OE2" Residue "AD TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AD ASP 55": "OD1" <-> "OD2" Residue "AD ASP 67": "OD1" <-> "OD2" Residue "AD ASP 90": "OD1" <-> "OD2" Residue "AD GLU 94": "OE1" <-> "OE2" Residue "AD ASP 109": "OD1" <-> "OD2" Residue "AD ASP 111": "OD1" <-> "OD2" Residue "AD GLU 135": "OE1" <-> "OE2" Residue "AD ARG 138": "NH1" <-> "NH2" Residue "AD ASP 178": "OD1" <-> "OD2" Residue "AD ASP 186": "OD1" <-> "OD2" Residue "AD GLU 200": "OE1" <-> "OE2" Residue "AD ASP 222": "OD1" <-> "OD2" Residue "AD ASP 232": "OD1" <-> "OD2" Residue "AE GLU 135": "OE1" <-> "OE2" Residue "AE ARG 138": "NH1" <-> "NH2" Residue "AE ASP 150": "OD1" <-> "OD2" Residue "AE ASP 171": "OD1" <-> "OD2" Residue "AE GLU 200": "OE1" <-> "OE2" Residue "AE GLU 205": "OE1" <-> "OE2" Residue "AE ASP 222": "OD1" <-> "OD2" Residue "AE ASP 232": "OD1" <-> "OD2" Residue "AF ARG 24": "NH1" <-> "NH2" Residue "AF GLU 38": "OE1" <-> "OE2" Residue "AF ASP 67": "OD1" <-> "OD2" Residue "AF ASP 90": "OD1" <-> "OD2" Residue "AF ASP 109": "OD1" <-> "OD2" Residue "AF GLU 135": "OE1" <-> "OE2" Residue "AF ARG 138": "NH1" <-> "NH2" Residue "AF ASP 150": "OD1" <-> "OD2" Residue "AF ASP 186": "OD1" <-> "OD2" Residue "AF GLU 195": "OE1" <-> "OE2" Residue "AF ASP 222": "OD1" <-> "OD2" Residue "AF ASP 232": "OD1" <-> "OD2" Residue "AG GLU 22": "OE1" <-> "OE2" Residue "AG ARG 24": "NH1" <-> "NH2" Residue "AG ASP 67": "OD1" <-> "OD2" Residue "AG GLU 135": "OE1" <-> "OE2" Residue "AG ARG 138": "NH1" <-> "NH2" Residue "AG PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AG ASP 186": "OD1" <-> "OD2" Residue "AG GLU 195": "OE1" <-> "OE2" Residue "AG GLU 200": "OE1" <-> "OE2" Residue "AG ASP 222": "OD1" <-> "OD2" Residue "AH GLU 22": "OE1" <-> "OE2" Residue "AH GLU 69": "OE1" <-> "OE2" Residue "AH ASP 90": "OD1" <-> "OD2" Residue "AH GLU 94": "OE1" <-> "OE2" Residue "AH ASP 109": "OD1" <-> "OD2" Residue "AH ASP 111": "OD1" <-> "OD2" Residue "AH GLU 135": "OE1" <-> "OE2" Residue "AH ARG 138": "NH1" <-> "NH2" Residue "AH GLU 146": "OE1" <-> "OE2" Residue "AH PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AH ASP 171": "OD1" <-> "OD2" Residue "AH GLU 200": "OE1" <-> "OE2" Residue "AH GLU 205": "OE1" <-> "OE2" Residue "AH ASP 222": "OD1" <-> "OD2" Residue "AI GLU 94": "OE1" <-> "OE2" Residue "AI ASP 109": "OD1" <-> "OD2" Residue "AI GLU 135": "OE1" <-> "OE2" Residue "AI ARG 138": "NH1" <-> "NH2" Residue "AI PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AI ASP 171": "OD1" <-> "OD2" Residue "AI ASP 186": "OD1" <-> "OD2" Residue "AI GLU 187": "OE1" <-> "OE2" Residue "AI ASP 232": "OD1" <-> "OD2" Residue "AJ ASP 35": "OD1" <-> "OD2" Residue "AJ GLU 94": "OE1" <-> "OE2" Residue "AJ ARG 138": "NH1" <-> "NH2" Residue "AJ GLU 146": "OE1" <-> "OE2" Residue "AJ ASP 150": "OD1" <-> "OD2" Residue "AJ ASP 171": "OD1" <-> "OD2" Residue "AJ ASP 178": "OD1" <-> "OD2" Residue "AJ GLU 195": "OE1" <-> "OE2" Residue "AK ASP 35": "OD1" <-> "OD2" Residue "AK TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AK ASP 55": "OD1" <-> "OD2" Residue "AK GLU 94": "OE1" <-> "OE2" Residue "AK ARG 138": "NH1" <-> "NH2" Residue "AK GLU 146": "OE1" <-> "OE2" Residue "AK PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AK TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AK ASP 186": "OD1" <-> "OD2" Residue "AK GLU 187": "OE1" <-> "OE2" Residue "AK GLU 200": "OE1" <-> "OE2" Residue "AK ASP 232": "OD1" <-> "OD2" Residue "AL ASP 35": "OD1" <-> "OD2" Residue "AL TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AL ASP 90": "OD1" <-> "OD2" Residue "AL ASP 111": "OD1" <-> "OD2" Residue "AL GLU 135": "OE1" <-> "OE2" Residue "AL ARG 138": "NH1" <-> "NH2" Residue "AL GLU 146": "OE1" <-> "OE2" Residue "AL PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AL TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AL ASP 171": "OD1" <-> "OD2" Residue "AL PHE 172": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AL ASP 178": "OD1" <-> "OD2" Residue "AL GLU 200": "OE1" <-> "OE2" Residue "AL ASP 222": "OD1" <-> "OD2" Residue "AM GLU 38": "OE1" <-> "OE2" Residue "AM TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AM ASP 55": "OD1" <-> "OD2" Residue "AM ASP 67": "OD1" <-> "OD2" Residue "AM ASP 90": "OD1" <-> "OD2" Residue "AM GLU 94": "OE1" <-> "OE2" Residue "AM ASP 109": "OD1" <-> "OD2" Residue "AM ASP 111": "OD1" <-> "OD2" Residue "AM GLU 135": "OE1" <-> "OE2" Residue "AM ARG 138": "NH1" <-> "NH2" Residue "AM ASP 178": "OD1" <-> "OD2" Residue "AM ASP 186": "OD1" <-> "OD2" Residue "AM GLU 200": "OE1" <-> "OE2" Residue "AM ASP 222": "OD1" <-> "OD2" Residue "AM ASP 232": "OD1" <-> "OD2" Residue "AN GLU 135": "OE1" <-> "OE2" Residue "AN ARG 138": "NH1" <-> "NH2" Residue "AN ASP 150": "OD1" <-> "OD2" Residue "AN ASP 171": "OD1" <-> "OD2" Residue "AN GLU 200": "OE1" <-> "OE2" Residue "AN GLU 205": "OE1" <-> "OE2" Residue "AN ASP 222": "OD1" <-> "OD2" Residue "AN ASP 232": "OD1" <-> "OD2" Residue "AO ARG 24": "NH1" <-> "NH2" Residue "AO GLU 38": "OE1" <-> "OE2" Residue "AO ASP 67": "OD1" <-> "OD2" Residue "AO ASP 90": "OD1" <-> "OD2" Residue "AO ASP 109": "OD1" <-> "OD2" Residue "AO GLU 135": "OE1" <-> "OE2" Residue "AO ARG 138": "NH1" <-> "NH2" Residue "AO ASP 150": "OD1" <-> "OD2" Residue "AO ASP 186": "OD1" <-> "OD2" Residue "AO GLU 195": "OE1" <-> "OE2" Residue "AO ASP 222": "OD1" <-> "OD2" Residue "AO ASP 232": "OD1" <-> "OD2" Residue "AP GLU 22": "OE1" <-> "OE2" Residue "AP ARG 24": "NH1" <-> "NH2" Residue "AP ASP 67": "OD1" <-> "OD2" Residue "AP GLU 135": "OE1" <-> "OE2" Residue "AP ARG 138": "NH1" <-> "NH2" Residue "AP PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AP ASP 186": "OD1" <-> "OD2" Residue "AP GLU 195": "OE1" <-> "OE2" Residue "AP GLU 200": "OE1" <-> "OE2" Residue "AP ASP 222": "OD1" <-> "OD2" Residue "AQ GLU 22": "OE1" <-> "OE2" Residue "AQ GLU 69": "OE1" <-> "OE2" Residue "AQ ASP 90": "OD1" <-> "OD2" Residue "AQ GLU 94": "OE1" <-> "OE2" Residue "AQ ASP 109": "OD1" <-> "OD2" Residue "AQ ASP 111": "OD1" <-> "OD2" Residue "AQ GLU 135": "OE1" <-> "OE2" Residue "AQ ARG 138": "NH1" <-> "NH2" Residue "AQ GLU 146": "OE1" <-> "OE2" Residue "AQ PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AQ ASP 171": "OD1" <-> "OD2" Residue "AQ GLU 200": "OE1" <-> "OE2" Residue "AQ GLU 205": "OE1" <-> "OE2" Residue "AQ ASP 222": "OD1" <-> "OD2" Residue "AR GLU 94": "OE1" <-> "OE2" Residue "AR ASP 109": "OD1" <-> "OD2" Residue "AR GLU 135": "OE1" <-> "OE2" Residue "AR ARG 138": "NH1" <-> "NH2" Residue "AR PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AR ASP 171": "OD1" <-> "OD2" Residue "AR ASP 186": "OD1" <-> "OD2" Residue "AR GLU 187": "OE1" <-> "OE2" Residue "AR ASP 232": "OD1" <-> "OD2" Residue "AS ASP 35": "OD1" <-> "OD2" Residue "AS GLU 94": "OE1" <-> "OE2" Residue "AS ARG 138": "NH1" <-> "NH2" Residue "AS GLU 146": "OE1" <-> "OE2" Residue "AS ASP 150": "OD1" <-> "OD2" Residue "AS ASP 171": "OD1" <-> "OD2" Residue "AS ASP 178": "OD1" <-> "OD2" Residue "AS GLU 195": "OE1" <-> "OE2" Residue "AT ASP 35": "OD1" <-> "OD2" Residue "AT TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AT ASP 55": "OD1" <-> "OD2" Residue "AT GLU 94": "OE1" <-> "OE2" Residue "AT ARG 138": "NH1" <-> "NH2" Residue "AT GLU 146": "OE1" <-> "OE2" Residue "AT PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AT TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AT ASP 186": "OD1" <-> "OD2" Residue "AT GLU 187": "OE1" <-> "OE2" Residue "AT GLU 200": "OE1" <-> "OE2" Residue "AT ASP 232": "OD1" <-> "OD2" Residue "AU ASP 35": "OD1" <-> "OD2" Residue "AU TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AU ASP 90": "OD1" <-> "OD2" Residue "AU ASP 111": "OD1" <-> "OD2" Residue "AU GLU 135": "OE1" <-> "OE2" Residue "AU ARG 138": "NH1" <-> "NH2" Residue "AU GLU 146": "OE1" <-> "OE2" Residue "AU PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AU TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AU ASP 171": "OD1" <-> "OD2" Residue "AU PHE 172": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AU ASP 178": "OD1" <-> "OD2" Residue "AU GLU 200": "OE1" <-> "OE2" Residue "AU ASP 222": "OD1" <-> "OD2" Residue "AV GLU 38": "OE1" <-> "OE2" Residue "AV TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AV ASP 55": "OD1" <-> "OD2" Residue "AV ASP 67": "OD1" <-> "OD2" Residue "AV ASP 90": "OD1" <-> "OD2" Residue "AV GLU 94": "OE1" <-> "OE2" Residue "AV ASP 109": "OD1" <-> "OD2" Residue "AV ASP 111": "OD1" <-> "OD2" Residue "AV GLU 135": "OE1" <-> "OE2" Residue "AV ARG 138": "NH1" <-> "NH2" Residue "AV ASP 178": "OD1" <-> "OD2" Residue "AV ASP 186": "OD1" <-> "OD2" Residue "AV GLU 200": "OE1" <-> "OE2" Residue "AV ASP 222": "OD1" <-> "OD2" Residue "AV ASP 232": "OD1" <-> "OD2" Residue "AW GLU 135": "OE1" <-> "OE2" Residue "AW ARG 138": "NH1" <-> "NH2" Residue "AW ASP 150": "OD1" <-> "OD2" Residue "AW ASP 171": "OD1" <-> "OD2" Residue "AW GLU 200": "OE1" <-> "OE2" Residue "AW GLU 205": "OE1" <-> "OE2" Residue "AW ASP 222": "OD1" <-> "OD2" Residue "AW ASP 232": "OD1" <-> "OD2" Residue "AX ARG 24": "NH1" <-> "NH2" Residue "AX GLU 38": "OE1" <-> "OE2" Residue "AX ASP 67": "OD1" <-> "OD2" Residue "AX ASP 90": "OD1" <-> "OD2" Residue "AX ASP 109": "OD1" <-> "OD2" Residue "AX GLU 135": "OE1" <-> "OE2" Residue "AX ARG 138": "NH1" <-> "NH2" Residue "AX ASP 150": "OD1" <-> "OD2" Residue "AX ASP 186": "OD1" <-> "OD2" Residue "AX GLU 195": "OE1" <-> "OE2" Residue "AX ASP 222": "OD1" <-> "OD2" Residue "AX ASP 232": "OD1" <-> "OD2" Residue "AY GLU 22": "OE1" <-> "OE2" Residue "AY ARG 24": "NH1" <-> "NH2" Residue "AY ASP 67": "OD1" <-> "OD2" Residue "AY GLU 135": "OE1" <-> "OE2" Residue "AY ARG 138": "NH1" <-> "NH2" Residue "AY PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AY ASP 186": "OD1" <-> "OD2" Residue "AY GLU 195": "OE1" <-> "OE2" Residue "AY GLU 200": "OE1" <-> "OE2" Residue "AY ASP 222": "OD1" <-> "OD2" Residue "AZ GLU 22": "OE1" <-> "OE2" Residue "AZ GLU 69": "OE1" <-> "OE2" Residue "AZ ASP 90": "OD1" <-> "OD2" Residue "AZ GLU 94": "OE1" <-> "OE2" Residue "AZ ASP 109": "OD1" <-> "OD2" Residue "AZ ASP 111": "OD1" <-> "OD2" Residue "AZ GLU 135": "OE1" <-> "OE2" Residue "AZ ARG 138": "NH1" <-> "NH2" Residue "AZ GLU 146": "OE1" <-> "OE2" Residue "AZ PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AZ ASP 171": "OD1" <-> "OD2" Residue "AZ GLU 200": "OE1" <-> "OE2" Residue "AZ GLU 205": "OE1" <-> "OE2" Residue "AZ ASP 222": "OD1" <-> "OD2" Residue "A0 GLU 94": "OE1" <-> "OE2" Residue "A0 ASP 109": "OD1" <-> "OD2" Residue "A0 GLU 135": "OE1" <-> "OE2" Residue "A0 ARG 138": "NH1" <-> "NH2" Residue "A0 PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A0 ASP 171": "OD1" <-> "OD2" Residue "A0 ASP 186": "OD1" <-> "OD2" Residue "A0 GLU 187": "OE1" <-> "OE2" Residue "A0 ASP 232": "OD1" <-> "OD2" Residue "A1 ASP 35": "OD1" <-> "OD2" Residue "A1 GLU 94": "OE1" <-> "OE2" Residue "A1 ARG 138": "NH1" <-> "NH2" Residue "A1 GLU 146": "OE1" <-> "OE2" Residue "A1 ASP 150": "OD1" <-> "OD2" Residue "A1 ASP 171": "OD1" <-> "OD2" Residue "A1 ASP 178": "OD1" <-> "OD2" Residue "A1 GLU 195": "OE1" <-> "OE2" Time to flip residues: 0.32s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 155900 Number of models: 1 Model: "" Number of chains: 90 Chain: "A" Number of atoms: 1729 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1729 Classifications: {'peptide': 221} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 206} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 8 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "B" Number of atoms: 1742 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1742 Classifications: {'peptide': 223} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 208} Chain breaks: 1 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 10 Planarities with less than four sites: {'GLU:plan': 2} Unresolved non-hydrogen planarities: 8 Chain: "C" Number of atoms: 1714 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 216, 1706 Classifications: {'peptide': 216} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 202} Chain breaks: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Conformer: "B" Number of residues, atoms: 216, 1706 Classifications: {'peptide': 216} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 202} Chain breaks: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 bond proxies already assigned to first conformer: 1732 Chain: "D" Number of atoms: 1743 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1743 Classifications: {'peptide': 222} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Chain: "E" Number of atoms: 1739 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1739 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "F" Number of atoms: 1736 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1736 Classifications: {'peptide': 221} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 207} Chain breaks: 1 Chain: "G" Number of atoms: 1743 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1743 Classifications: {'peptide': 222} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Chain: "H" Number of atoms: 1723 Number of conformers: 1 Conformer: "" Number of residues, atoms: 220, 1723 Classifications: {'peptide': 220} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 206} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "I" Number of atoms: 1721 Number of conformers: 1 Conformer: "" Number of residues, atoms: 220, 1721 Classifications: {'peptide': 220} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 206} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'GLU:plan': 2} Unresolved non-hydrogen planarities: 8 Chain: "J" Number of atoms: 1729 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1729 Classifications: {'peptide': 221} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 206} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 8 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "K" Number of atoms: 1742 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1742 Classifications: {'peptide': 223} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 208} Chain breaks: 1 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 10 Planarities with less than four sites: {'GLU:plan': 2} Unresolved non-hydrogen planarities: 8 Chain: "L" Number of atoms: 1714 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 216, 1706 Classifications: {'peptide': 216} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 202} Chain breaks: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Conformer: "B" Number of residues, atoms: 216, 1706 Classifications: {'peptide': 216} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 202} Chain breaks: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 bond proxies already assigned to first conformer: 1732 Chain: "M" Number of atoms: 1743 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1743 Classifications: {'peptide': 222} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Chain: "N" Number of atoms: 1739 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1739 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "O" Number of atoms: 1736 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1736 Classifications: {'peptide': 221} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 207} Chain breaks: 1 Chain: "P" Number of atoms: 1743 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1743 Classifications: {'peptide': 222} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Chain: "Q" Number of atoms: 1723 Number of conformers: 1 Conformer: "" Number of residues, atoms: 220, 1723 Classifications: {'peptide': 220} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 206} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "R" Number of atoms: 1721 Number of conformers: 1 Conformer: "" Number of residues, atoms: 220, 1721 Classifications: {'peptide': 220} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 206} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'GLU:plan': 2} Unresolved non-hydrogen planarities: 8 Chain: "S" Number of atoms: 1729 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1729 Classifications: {'peptide': 221} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 206} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 8 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "T" Number of atoms: 1742 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1742 Classifications: {'peptide': 223} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 208} Chain breaks: 1 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 10 Planarities with less than four sites: {'GLU:plan': 2} Unresolved non-hydrogen planarities: 8 Chain: "U" Number of atoms: 1714 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 216, 1706 Classifications: {'peptide': 216} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 202} Chain breaks: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Conformer: "B" Number of residues, atoms: 216, 1706 Classifications: {'peptide': 216} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 202} Chain breaks: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 bond proxies already assigned to first conformer: 1732 Chain: "V" Number of atoms: 1743 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1743 Classifications: {'peptide': 222} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Chain: "W" Number of atoms: 1739 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1739 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "X" Number of atoms: 1736 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1736 Classifications: {'peptide': 221} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 207} Chain breaks: 1 Chain: "Y" Number of atoms: 1743 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1743 Classifications: {'peptide': 222} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Chain: "Z" Number of atoms: 1723 Number of conformers: 1 Conformer: "" Number of residues, atoms: 220, 1723 Classifications: {'peptide': 220} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 206} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "0" Number of atoms: 1721 Number of conformers: 1 Conformer: "" Number of residues, atoms: 220, 1721 Classifications: {'peptide': 220} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 206} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'GLU:plan': 2} Unresolved non-hydrogen planarities: 8 Chain: "1" Number of atoms: 1729 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1729 Classifications: {'peptide': 221} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 206} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 8 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "2" Number of atoms: 1742 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1742 Classifications: {'peptide': 223} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 208} Chain breaks: 1 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 10 Planarities with less than four sites: {'GLU:plan': 2} Unresolved non-hydrogen planarities: 8 Chain: "3" Number of atoms: 1714 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 216, 1706 Classifications: {'peptide': 216} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 202} Chain breaks: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Conformer: "B" Number of residues, atoms: 216, 1706 Classifications: {'peptide': 216} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 202} Chain breaks: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 bond proxies already assigned to first conformer: 1732 Chain: "4" Number of atoms: 1743 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1743 Classifications: {'peptide': 222} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Chain: "5" Number of atoms: 1739 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1739 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "6" Number of atoms: 1736 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1736 Classifications: {'peptide': 221} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 207} Chain breaks: 1 Chain: "7" Number of atoms: 1743 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1743 Classifications: {'peptide': 222} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Chain: "8" Number of atoms: 1723 Number of conformers: 1 Conformer: "" Number of residues, atoms: 220, 1723 Classifications: {'peptide': 220} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 206} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "9" Number of atoms: 1721 Number of conformers: 1 Conformer: "" Number of residues, atoms: 220, 1721 Classifications: {'peptide': 220} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 206} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'GLU:plan': 2} Unresolved non-hydrogen planarities: 8 Chain: "a" Number of atoms: 1729 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1729 Classifications: {'peptide': 221} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 206} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 8 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "b" Number of atoms: 1742 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1742 Classifications: {'peptide': 223} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 208} Chain breaks: 1 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 10 Planarities with less than four sites: {'GLU:plan': 2} Unresolved non-hydrogen planarities: 8 Chain: "c" Number of atoms: 1714 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 216, 1706 Classifications: {'peptide': 216} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 202} Chain breaks: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Conformer: "B" Number of residues, atoms: 216, 1706 Classifications: {'peptide': 216} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 202} Chain breaks: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 bond proxies already assigned to first conformer: 1732 Chain: "d" Number of atoms: 1743 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1743 Classifications: {'peptide': 222} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Chain: "e" Number of atoms: 1739 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1739 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "f" Number of atoms: 1736 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1736 Classifications: {'peptide': 221} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 207} Chain breaks: 1 Chain: "g" Number of atoms: 1743 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1743 Classifications: {'peptide': 222} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Chain: "h" Number of atoms: 1723 Number of conformers: 1 Conformer: "" Number of residues, atoms: 220, 1723 Classifications: {'peptide': 220} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 206} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "i" Number of atoms: 1721 Number of conformers: 1 Conformer: "" Number of residues, atoms: 220, 1721 Classifications: {'peptide': 220} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 206} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'GLU:plan': 2} Unresolved non-hydrogen planarities: 8 Chain: "j" Number of atoms: 1729 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1729 Classifications: {'peptide': 221} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 206} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 8 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "k" Number of atoms: 1742 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1742 Classifications: {'peptide': 223} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 208} Chain breaks: 1 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 10 Planarities with less than four sites: {'GLU:plan': 2} Unresolved non-hydrogen planarities: 8 Chain: "l" Number of atoms: 1714 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 216, 1706 Classifications: {'peptide': 216} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 202} Chain breaks: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Conformer: "B" Number of residues, atoms: 216, 1706 Classifications: {'peptide': 216} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 202} Chain breaks: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 bond proxies already assigned to first conformer: 1732 Chain: "m" Number of atoms: 1743 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1743 Classifications: {'peptide': 222} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Chain: "n" Number of atoms: 1739 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1739 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "o" Number of atoms: 1736 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1736 Classifications: {'peptide': 221} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 207} Chain breaks: 1 Chain: "p" Number of atoms: 1743 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1743 Classifications: {'peptide': 222} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Chain: "q" Number of atoms: 1723 Number of conformers: 1 Conformer: "" Number of residues, atoms: 220, 1723 Classifications: {'peptide': 220} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 206} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "r" Number of atoms: 1721 Number of conformers: 1 Conformer: "" Number of residues, atoms: 220, 1721 Classifications: {'peptide': 220} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 206} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'GLU:plan': 2} Unresolved non-hydrogen planarities: 8 Chain: "s" Number of atoms: 1729 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1729 Classifications: {'peptide': 221} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 206} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 8 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "t" Number of atoms: 1742 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1742 Classifications: {'peptide': 223} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 208} Chain breaks: 1 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 10 Planarities with less than four sites: {'GLU:plan': 2} Unresolved non-hydrogen planarities: 8 Chain: "u" Number of atoms: 1714 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 216, 1706 Classifications: {'peptide': 216} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 202} Chain breaks: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Conformer: "B" Number of residues, atoms: 216, 1706 Classifications: {'peptide': 216} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 202} Chain breaks: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 bond proxies already assigned to first conformer: 1732 Chain: "v" Number of atoms: 1743 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1743 Classifications: {'peptide': 222} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Chain: "w" Number of atoms: 1739 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1739 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "x" Number of atoms: 1736 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1736 Classifications: {'peptide': 221} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 207} Chain breaks: 1 Chain: "y" Number of atoms: 1743 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1743 Classifications: {'peptide': 222} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Chain: "z" Number of atoms: 1723 Number of conformers: 1 Conformer: "" Number of residues, atoms: 220, 1723 Classifications: {'peptide': 220} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 206} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "AA" Number of atoms: 1721 Number of conformers: 1 Conformer: "" Number of residues, atoms: 220, 1721 Classifications: {'peptide': 220} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 206} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'GLU:plan': 2} Unresolved non-hydrogen planarities: 8 Chain: "AB" Number of atoms: 1729 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1729 Classifications: {'peptide': 221} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 206} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 8 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "AC" Number of atoms: 1742 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1742 Classifications: {'peptide': 223} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 208} Chain breaks: 1 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 10 Planarities with less than four sites: {'GLU:plan': 2} Unresolved non-hydrogen planarities: 8 Chain: "AD" Number of atoms: 1714 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 216, 1706 Classifications: {'peptide': 216} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 202} Chain breaks: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Conformer: "B" Number of residues, atoms: 216, 1706 Classifications: {'peptide': 216} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 202} Chain breaks: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 bond proxies already assigned to first conformer: 1732 Chain: "AE" Number of atoms: 1743 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1743 Classifications: {'peptide': 222} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Chain: "AF" Number of atoms: 1739 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1739 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "AG" Number of atoms: 1736 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1736 Classifications: {'peptide': 221} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 207} Chain breaks: 1 Chain: "AH" Number of atoms: 1743 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1743 Classifications: {'peptide': 222} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Chain: "AI" Number of atoms: 1723 Number of conformers: 1 Conformer: "" Number of residues, atoms: 220, 1723 Classifications: {'peptide': 220} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 206} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "AJ" Number of atoms: 1721 Number of conformers: 1 Conformer: "" Number of residues, atoms: 220, 1721 Classifications: {'peptide': 220} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 206} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'GLU:plan': 2} Unresolved non-hydrogen planarities: 8 Chain: "AK" Number of atoms: 1729 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1729 Classifications: {'peptide': 221} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 206} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 8 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "AL" Number of atoms: 1742 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1742 Classifications: {'peptide': 223} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 208} Chain breaks: 1 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 10 Planarities with less than four sites: {'GLU:plan': 2} Unresolved non-hydrogen planarities: 8 Chain: "AM" Number of atoms: 1714 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 216, 1706 Classifications: {'peptide': 216} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 202} Chain breaks: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Conformer: "B" Number of residues, atoms: 216, 1706 Classifications: {'peptide': 216} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 202} Chain breaks: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 bond proxies already assigned to first conformer: 1732 Chain: "AN" Number of atoms: 1743 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1743 Classifications: {'peptide': 222} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Chain: "AO" Number of atoms: 1739 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1739 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "AP" Number of atoms: 1736 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1736 Classifications: {'peptide': 221} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 207} Chain breaks: 1 Chain: "AQ" Number of atoms: 1743 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1743 Classifications: {'peptide': 222} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Chain: "AR" Number of atoms: 1723 Number of conformers: 1 Conformer: "" Number of residues, atoms: 220, 1723 Classifications: {'peptide': 220} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 206} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "AS" Number of atoms: 1721 Number of conformers: 1 Conformer: "" Number of residues, atoms: 220, 1721 Classifications: {'peptide': 220} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 206} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'GLU:plan': 2} Unresolved non-hydrogen planarities: 8 Chain: "AT" Number of atoms: 1729 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1729 Classifications: {'peptide': 221} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 206} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 8 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "AU" Number of atoms: 1742 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1742 Classifications: {'peptide': 223} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 208} Chain breaks: 1 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 10 Planarities with less than four sites: {'GLU:plan': 2} Unresolved non-hydrogen planarities: 8 Chain: "AV" Number of atoms: 1714 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 216, 1706 Classifications: {'peptide': 216} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 202} Chain breaks: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Conformer: "B" Number of residues, atoms: 216, 1706 Classifications: {'peptide': 216} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 202} Chain breaks: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 bond proxies already assigned to first conformer: 1732 Chain: "AW" Number of atoms: 1743 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1743 Classifications: {'peptide': 222} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Chain: "AX" Number of atoms: 1739 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1739 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "AY" Number of atoms: 1736 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1736 Classifications: {'peptide': 221} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 207} Chain breaks: 1 Chain: "AZ" Number of atoms: 1743 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1743 Classifications: {'peptide': 222} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Chain: "A0" Number of atoms: 1723 Number of conformers: 1 Conformer: "" Number of residues, atoms: 220, 1723 Classifications: {'peptide': 220} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 206} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "A1" Number of atoms: 1721 Number of conformers: 1 Conformer: "" Number of residues, atoms: 220, 1721 Classifications: {'peptide': 220} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 206} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'GLU:plan': 2} Unresolved non-hydrogen planarities: 8 Time building chain proxies: 62.32, per 1000 atoms: 0.40 Number of scatterers: 155900 At special positions: 0 Unit cell: (241.98, 248.52, 313.92, 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 810 16.00 O 29220 8.00 N 27350 7.00 C 98520 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=90, symmetry=0 Simple disulfide: pdb=" SG CYS A 206 " - pdb=" SG CYS A 231 " distance=2.04 Simple disulfide: pdb=" SG CYS B 206 " - pdb=" SG CYS B 231 " distance=1.78 Simple disulfide: pdb=" SG CYS C 206 " - pdb=" SG CYS C 231 " distance=2.04 Simple disulfide: pdb=" SG CYS D 206 " - pdb=" SG CYS D 231 " distance=2.04 Simple disulfide: pdb=" SG CYS E 206 " - pdb=" SG CYS E 231 " distance=2.04 Simple disulfide: pdb=" SG CYS F 206 " - pdb=" SG CYS F 231 " distance=2.03 Simple disulfide: pdb=" SG CYS G 206 " - pdb=" SG CYS G 231 " distance=2.04 Simple disulfide: pdb=" SG CYS H 206 " - pdb=" SG CYS H 231 " distance=2.05 Simple disulfide: pdb=" SG CYS I 206 " - pdb=" SG CYS I 231 " distance=2.04 Simple disulfide: pdb=" SG CYS J 206 " - pdb=" SG CYS J 231 " distance=2.04 Simple disulfide: pdb=" SG CYS K 206 " - pdb=" SG CYS K 231 " distance=1.78 Simple disulfide: pdb=" SG CYS L 206 " - pdb=" SG CYS L 231 " distance=2.04 Simple disulfide: pdb=" SG CYS M 206 " - pdb=" SG CYS M 231 " distance=2.04 Simple disulfide: pdb=" SG CYS N 206 " - pdb=" SG CYS N 231 " distance=2.04 Simple disulfide: pdb=" SG CYS O 206 " - pdb=" SG CYS O 231 " distance=2.03 Simple disulfide: pdb=" SG CYS P 206 " - pdb=" SG CYS P 231 " distance=2.04 Simple disulfide: pdb=" SG CYS Q 206 " - pdb=" SG CYS Q 231 " distance=2.05 Simple disulfide: pdb=" SG CYS R 206 " - pdb=" SG CYS R 231 " distance=2.04 Simple disulfide: pdb=" SG CYS S 206 " - pdb=" SG CYS S 231 " distance=2.04 Simple disulfide: pdb=" SG CYS T 206 " - pdb=" SG CYS T 231 " distance=1.78 Simple disulfide: pdb=" SG CYS U 206 " - pdb=" SG CYS U 231 " distance=2.04 Simple disulfide: pdb=" SG CYS V 206 " - pdb=" SG CYS V 231 " distance=2.04 Simple disulfide: pdb=" SG CYS W 206 " - pdb=" SG CYS W 231 " distance=2.04 Simple disulfide: pdb=" SG CYS X 206 " - pdb=" SG CYS X 231 " distance=2.03 Simple disulfide: pdb=" SG CYS Y 206 " - pdb=" SG CYS Y 231 " distance=2.04 Simple disulfide: pdb=" SG CYS Z 206 " - pdb=" SG CYS Z 231 " distance=2.05 Simple disulfide: pdb=" SG CYS 0 206 " - pdb=" SG CYS 0 231 " distance=2.04 Simple disulfide: pdb=" SG CYS 1 206 " - pdb=" SG CYS 1 231 " distance=2.04 Simple disulfide: pdb=" SG CYS 2 206 " - pdb=" SG CYS 2 231 " distance=1.78 Simple disulfide: pdb=" SG CYS 3 206 " - pdb=" SG CYS 3 231 " distance=2.04 Simple disulfide: pdb=" SG CYS 4 206 " - pdb=" SG CYS 4 231 " distance=2.04 Simple disulfide: pdb=" SG CYS 5 206 " - pdb=" SG CYS 5 231 " distance=2.04 Simple disulfide: pdb=" SG CYS 6 206 " - pdb=" SG CYS 6 231 " distance=2.03 Simple disulfide: pdb=" SG CYS 7 206 " - pdb=" SG CYS 7 231 " distance=2.04 Simple disulfide: pdb=" SG CYS 8 206 " - pdb=" SG CYS 8 231 " distance=2.05 Simple disulfide: pdb=" SG CYS 9 206 " - pdb=" SG CYS 9 231 " distance=2.04 Simple disulfide: pdb=" SG CYS a 206 " - pdb=" SG CYS a 231 " distance=2.04 Simple disulfide: pdb=" SG CYS b 206 " - pdb=" SG CYS b 231 " distance=1.78 Simple disulfide: pdb=" SG CYS c 206 " - pdb=" SG CYS c 231 " distance=2.04 Simple disulfide: pdb=" SG CYS d 206 " - pdb=" SG CYS d 231 " distance=2.04 Simple disulfide: pdb=" SG CYS e 206 " - pdb=" SG CYS e 231 " distance=2.04 Simple disulfide: pdb=" SG CYS f 206 " - pdb=" SG CYS f 231 " distance=2.03 Simple disulfide: pdb=" SG CYS g 206 " - pdb=" SG CYS g 231 " distance=2.04 Simple disulfide: pdb=" SG CYS h 206 " - pdb=" SG CYS h 231 " distance=2.05 Simple disulfide: pdb=" SG CYS i 206 " - pdb=" SG CYS i 231 " distance=2.04 Simple disulfide: pdb=" SG CYS j 206 " - pdb=" SG CYS j 231 " distance=2.04 Simple disulfide: pdb=" SG CYS k 206 " - pdb=" SG CYS k 231 " distance=1.78 Simple disulfide: pdb=" SG CYS l 206 " - pdb=" SG CYS l 231 " distance=2.04 Simple disulfide: pdb=" SG CYS m 206 " - pdb=" SG CYS m 231 " distance=2.04 Simple disulfide: pdb=" SG CYS n 206 " - pdb=" SG CYS n 231 " distance=2.04 Simple disulfide: pdb=" SG CYS o 206 " - pdb=" SG CYS o 231 " distance=2.03 Simple disulfide: pdb=" SG CYS p 206 " - pdb=" SG CYS p 231 " distance=2.04 Simple disulfide: pdb=" SG CYS q 206 " - pdb=" SG CYS q 231 " distance=2.05 Simple disulfide: pdb=" SG CYS r 206 " - pdb=" SG CYS r 231 " distance=2.04 Simple disulfide: pdb=" SG CYS s 206 " - pdb=" SG CYS s 231 " distance=2.04 Simple disulfide: pdb=" SG CYS t 206 " - pdb=" SG CYS t 231 " distance=1.78 Simple disulfide: pdb=" SG CYS u 206 " - pdb=" SG CYS u 231 " distance=2.04 Simple disulfide: pdb=" SG CYS v 206 " - pdb=" SG CYS v 231 " distance=2.04 Simple disulfide: pdb=" SG CYS w 206 " - pdb=" SG CYS w 231 " distance=2.04 Simple disulfide: pdb=" SG CYS x 206 " - pdb=" SG CYS x 231 " distance=2.03 Simple disulfide: pdb=" SG CYS y 206 " - pdb=" SG CYS y 231 " distance=2.04 Simple disulfide: pdb=" SG CYS z 206 " - pdb=" SG CYS z 231 " distance=2.05 Simple disulfide: pdb=" SG CYSAA 206 " - pdb=" SG CYSAA 231 " distance=2.04 Simple disulfide: pdb=" SG CYSAB 206 " - pdb=" SG CYSAB 231 " distance=2.04 Simple disulfide: pdb=" SG CYSAC 206 " - pdb=" SG CYSAC 231 " distance=1.78 Simple disulfide: pdb=" SG CYSAD 206 " - pdb=" SG CYSAD 231 " distance=2.04 Simple disulfide: pdb=" SG CYSAE 206 " - pdb=" SG CYSAE 231 " distance=2.04 Simple disulfide: pdb=" SG CYSAF 206 " - pdb=" SG CYSAF 231 " distance=2.04 Simple disulfide: pdb=" SG CYSAG 206 " - pdb=" SG CYSAG 231 " distance=2.03 Simple disulfide: pdb=" SG CYSAH 206 " - pdb=" SG CYSAH 231 " distance=2.04 Simple disulfide: pdb=" SG CYSAI 206 " - pdb=" SG CYSAI 231 " distance=2.05 Simple disulfide: pdb=" SG CYSAJ 206 " - pdb=" SG CYSAJ 231 " distance=2.04 Simple disulfide: pdb=" SG CYSAK 206 " - pdb=" SG CYSAK 231 " distance=2.04 Simple disulfide: pdb=" SG CYSAL 206 " - pdb=" SG CYSAL 231 " distance=1.78 Simple disulfide: pdb=" SG CYSAM 206 " - pdb=" SG CYSAM 231 " distance=2.04 Simple disulfide: pdb=" SG CYSAN 206 " - pdb=" SG CYSAN 231 " distance=2.04 Simple disulfide: pdb=" SG CYSAO 206 " - pdb=" SG CYSAO 231 " distance=2.04 Simple disulfide: pdb=" SG CYSAP 206 " - pdb=" SG CYSAP 231 " distance=2.03 Simple disulfide: pdb=" SG CYSAQ 206 " - pdb=" SG CYSAQ 231 " distance=2.04 Simple disulfide: pdb=" SG CYSAR 206 " - pdb=" SG CYSAR 231 " distance=2.05 Simple disulfide: pdb=" SG CYSAS 206 " - pdb=" SG CYSAS 231 " distance=2.04 Simple disulfide: pdb=" SG CYSAT 206 " - pdb=" SG CYSAT 231 " distance=2.04 Simple disulfide: pdb=" SG CYSAU 206 " - pdb=" SG CYSAU 231 " distance=1.78 Simple disulfide: pdb=" SG CYSAV 206 " - pdb=" SG CYSAV 231 " distance=2.04 Simple disulfide: pdb=" SG CYSAW 206 " - pdb=" SG CYSAW 231 " distance=2.04 Simple disulfide: pdb=" SG CYSAX 206 " - pdb=" SG CYSAX 231 " distance=2.04 Simple disulfide: pdb=" SG CYSAY 206 " - pdb=" SG CYSAY 231 " distance=2.03 Simple disulfide: pdb=" SG CYSAZ 206 " - pdb=" SG CYSAZ 231 " distance=2.04 Simple disulfide: pdb=" SG CYSA0 206 " - pdb=" SG CYSA0 231 " distance=2.05 Simple disulfide: pdb=" SG CYSA1 206 " - pdb=" SG CYSA1 231 " distance=2.04 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: 43.31 Conformation dependent library (CDL) restraints added in 21.5 seconds 39000 Ramachandran restraints generated. 19500 Oldfield, 0 Emsley, 19500 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 37500 Finding SS restraints... Secondary structure from input PDB file: 1100 helices and 90 sheets defined 65.6% alpha, 2.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 10.90 Creating SS restraints... Processing helix chain 'A' and resid 29 through 43 removed outlier: 3.808A pdb=" N LYS A 37 " --> pdb=" O LEU A 33 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N GLU A 38 " --> pdb=" O LYS A 34 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N GLY A 39 " --> pdb=" O ASP A 35 " (cutoff:3.500A) Processing helix chain 'A' and resid 47 through 61 removed outlier: 3.611A pdb=" N SER A 56 " --> pdb=" O THR A 52 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N HIS A 61 " --> pdb=" O ILE A 57 " (cutoff:3.500A) Processing helix chain 'A' and resid 64 through 76 removed outlier: 3.677A pdb=" N TRP A 68 " --> pdb=" O ILE A 64 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU A 69 " --> pdb=" O PRO A 65 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N SER A 74 " --> pdb=" O ILE A 70 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N SER A 75 " --> pdb=" O LEU A 71 " (cutoff:3.500A) Processing helix chain 'A' and resid 77 through 101 removed outlier: 3.751A pdb=" N LEU A 82 " --> pdb=" O PRO A 78 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N VAL A 96 " --> pdb=" O VAL A 92 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N ARG A 97 " --> pdb=" O GLN A 93 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N ARG A 98 " --> pdb=" O GLU A 94 " (cutoff:3.500A) Processing helix chain 'A' and resid 122 through 127 Processing helix chain 'A' and resid 130 through 147 removed outlier: 3.853A pdb=" N ALA A 139 " --> pdb=" O GLU A 135 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ILE A 140 " --> pdb=" O GLN A 136 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N ARG A 143 " --> pdb=" O ALA A 139 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N LYS A 147 " --> pdb=" O ARG A 143 " (cutoff:3.500A) Processing helix chain 'A' and resid 168 through 184 removed outlier: 3.541A pdb=" N PHE A 172 " --> pdb=" O PRO A 168 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLN A 181 " --> pdb=" O GLN A 177 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N LYS A 182 " --> pdb=" O ASP A 178 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N SER A 183 " --> pdb=" O VAL A 179 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ILE A 184 " --> pdb=" O ALA A 180 " (cutoff:3.500A) Processing helix chain 'A' and resid 186 through 201 removed outlier: 3.583A pdb=" N VAL A 194 " --> pdb=" O ARG A 190 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LEU A 196 " --> pdb=" O VAL A 192 " (cutoff:3.500A) removed outlier: 4.498A pdb=" N TYR A 199 " --> pdb=" O GLU A 195 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N GLU A 200 " --> pdb=" O LEU A 196 " (cutoff:3.500A) Processing helix chain 'A' and resid 203 through 208 Processing helix chain 'A' and resid 210 through 214 removed outlier: 3.658A pdb=" N LEU A 213 " --> pdb=" O ILE A 210 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N LYS A 214 " --> pdb=" O LYS A 211 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 210 through 214' Processing helix chain 'A' and resid 223 through 228 removed outlier: 4.002A pdb=" N TYR A 227 " --> pdb=" O VAL A 223 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N VAL A 228 " --> pdb=" O ILE A 224 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 223 through 228' Processing helix chain 'A' and resid 229 through 232 removed outlier: 3.508A pdb=" N ASP A 232 " --> pdb=" O LYS A 229 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 229 through 232' Processing helix chain 'B' and resid 29 through 44 removed outlier: 3.697A pdb=" N LYS B 37 " --> pdb=" O LEU B 33 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N GLY B 39 " --> pdb=" O ASP B 35 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N GLN B 42 " --> pdb=" O GLU B 38 " (cutoff:3.500A) Processing helix chain 'B' and resid 47 through 61 removed outlier: 3.665A pdb=" N ASP B 55 " --> pdb=" O ARG B 51 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N SER B 56 " --> pdb=" O THR B 52 " (cutoff:3.500A) Processing helix chain 'B' and resid 64 through 76 removed outlier: 3.537A pdb=" N TRP B 68 " --> pdb=" O ILE B 64 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N GLU B 69 " --> pdb=" O PRO B 65 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N LEU B 76 " --> pdb=" O ALA B 72 " (cutoff:3.500A) Processing helix chain 'B' and resid 77 through 101 removed outlier: 3.889A pdb=" N LEU B 82 " --> pdb=" O PRO B 78 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N GLN B 83 " --> pdb=" O SER B 79 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N GLU B 94 " --> pdb=" O ASP B 90 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N ALA B 101 " --> pdb=" O ARG B 97 " (cutoff:3.500A) Processing helix chain 'B' and resid 122 through 127 Processing helix chain 'B' and resid 130 through 147 removed outlier: 3.724A pdb=" N GLN B 136 " --> pdb=" O GLU B 132 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N ALA B 139 " --> pdb=" O GLU B 135 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N LYS B 147 " --> pdb=" O ARG B 143 " (cutoff:3.500A) Processing helix chain 'B' and resid 168 through 184 removed outlier: 3.746A pdb=" N PHE B 172 " --> pdb=" O PRO B 168 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ALA B 180 " --> pdb=" O LEU B 176 " (cutoff:3.500A) Processing helix chain 'B' and resid 186 through 201 removed outlier: 3.504A pdb=" N VAL B 194 " --> pdb=" O ARG B 190 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N GLU B 195 " --> pdb=" O LYS B 191 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N LEU B 196 " --> pdb=" O VAL B 192 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N TYR B 199 " --> pdb=" O GLU B 195 " (cutoff:3.500A) Processing helix chain 'B' and resid 222 through 231 removed outlier: 3.658A pdb=" N GLU B 226 " --> pdb=" O ASP B 222 " (cutoff:3.500A) Processing helix chain 'C' and resid 29 through 43 removed outlier: 3.601A pdb=" N ASP C 35 " --> pdb=" O LYS C 31 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N MET C 36 " --> pdb=" O MET C 32 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N LYS C 37 " --> pdb=" O LEU C 33 " (cutoff:3.500A) Processing helix chain 'C' and resid 47 through 61 removed outlier: 3.536A pdb=" N THR C 52 " --> pdb=" O PRO C 48 " (cutoff:3.500A) Processing helix chain 'C' and resid 64 through 74 removed outlier: 3.530A pdb=" N TRP C 68 " --> pdb=" O ILE C 64 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N GLU C 69 " --> pdb=" O PRO C 65 " (cutoff:3.500A) Processing helix chain 'C' and resid 77 through 98 removed outlier: 4.073A pdb=" N LEU C 82 " --> pdb=" O PRO C 78 " (cutoff:3.500A) removed outlier: 4.458A pdb=" N GLN C 83 " --> pdb=" O SER C 79 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ARG C 98 " --> pdb=" O GLU C 94 " (cutoff:3.500A) Processing helix chain 'C' and resid 122 through 127 Processing helix chain 'C' and resid 130 through 146 removed outlier: 3.651A pdb=" N GLU C 146 " --> pdb=" O LEU C 142 " (cutoff:3.500A) Processing helix chain 'C' and resid 168 through 183 Processing helix chain 'C' and resid 186 through 201 removed outlier: 4.021A pdb=" N VAL C 192 " --> pdb=" O LYS C 188 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N VAL C 194 " --> pdb=" O ARG C 190 " (cutoff:3.500A) removed outlier: 5.354A pdb=" N GLU C 195 " --> pdb=" O LYS C 191 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N TYR C 199 " --> pdb=" O GLU C 195 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N GLU C 200 " --> pdb=" O LEU C 196 " (cutoff:3.500A) Processing helix chain 'C' and resid 203 through 211 Processing helix chain 'C' and resid 212 through 214 No H-bonds generated for 'chain 'C' and resid 212 through 214' Processing helix chain 'C' and resid 222 through 230 removed outlier: 3.814A pdb=" N GLU C 226 " --> pdb=" O ASP C 222 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ALA C 230 " --> pdb=" O GLU C 226 " (cutoff:3.500A) Processing helix chain 'D' and resid 30 through 44 removed outlier: 3.732A pdb=" N MET D 36 " --> pdb=" O MET D 32 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N GLN D 42 " --> pdb=" O GLU D 38 " (cutoff:3.500A) Processing helix chain 'D' and resid 47 through 60 removed outlier: 3.558A pdb=" N THR D 52 " --> pdb=" O PRO D 48 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLY D 60 " --> pdb=" O SER D 56 " (cutoff:3.500A) Processing helix chain 'D' and resid 64 through 74 removed outlier: 3.763A pdb=" N GLU D 69 " --> pdb=" O PRO D 65 " (cutoff:3.500A) Processing helix chain 'D' and resid 77 through 93 removed outlier: 3.897A pdb=" N LEU D 82 " --> pdb=" O PRO D 78 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N GLN D 83 " --> pdb=" O SER D 79 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N THR D 86 " --> pdb=" O LEU D 82 " (cutoff:3.500A) Processing helix chain 'D' and resid 95 through 99 Processing helix chain 'D' and resid 109 through 114 removed outlier: 3.923A pdb=" N LEU D 113 " --> pdb=" O ASP D 109 " (cutoff:3.500A) Processing helix chain 'D' and resid 122 through 127 Processing helix chain 'D' and resid 130 through 145 removed outlier: 3.742A pdb=" N ARG D 143 " --> pdb=" O ALA D 139 " (cutoff:3.500A) Processing helix chain 'D' and resid 146 through 148 No H-bonds generated for 'chain 'D' and resid 146 through 148' Processing helix chain 'D' and resid 168 through 184 removed outlier: 3.621A pdb=" N PHE D 172 " --> pdb=" O PRO D 168 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N ARG D 175 " --> pdb=" O ASP D 171 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N LYS D 182 " --> pdb=" O ASP D 178 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ILE D 184 " --> pdb=" O ALA D 180 " (cutoff:3.500A) Processing helix chain 'D' and resid 186 through 201 removed outlier: 4.006A pdb=" N VAL D 192 " --> pdb=" O LYS D 188 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ILE D 193 " --> pdb=" O ALA D 189 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N VAL D 194 " --> pdb=" O ARG D 190 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N GLU D 195 " --> pdb=" O LYS D 191 " (cutoff:3.500A) removed outlier: 4.151A pdb=" N LEU D 196 " --> pdb=" O VAL D 192 " (cutoff:3.500A) removed outlier: 4.380A pdb=" N TYR D 199 " --> pdb=" O GLU D 195 " (cutoff:3.500A) Processing helix chain 'D' and resid 203 through 211 removed outlier: 3.743A pdb=" N ALA D 209 " --> pdb=" O GLU D 205 " (cutoff:3.500A) Processing helix chain 'D' and resid 212 through 214 No H-bonds generated for 'chain 'D' and resid 212 through 214' Processing helix chain 'D' and resid 222 through 230 removed outlier: 3.538A pdb=" N GLU D 226 " --> pdb=" O ASP D 222 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL D 228 " --> pdb=" O ILE D 224 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N ALA D 230 " --> pdb=" O GLU D 226 " (cutoff:3.500A) Processing helix chain 'E' and resid 29 through 43 removed outlier: 3.502A pdb=" N LEU E 33 " --> pdb=" O SER E 29 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N GLN E 42 " --> pdb=" O GLU E 38 " (cutoff:3.500A) Processing helix chain 'E' and resid 47 through 60 removed outlier: 3.621A pdb=" N THR E 52 " --> pdb=" O PRO E 48 " (cutoff:3.500A) Processing helix chain 'E' and resid 64 through 74 Processing helix chain 'E' and resid 77 through 101 removed outlier: 4.087A pdb=" N LEU E 82 " --> pdb=" O PRO E 78 " (cutoff:3.500A) removed outlier: 4.453A pdb=" N GLN E 83 " --> pdb=" O SER E 79 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N GLU E 94 " --> pdb=" O ASP E 90 " (cutoff:3.500A) Processing helix chain 'E' and resid 109 through 115 removed outlier: 3.918A pdb=" N LEU E 113 " --> pdb=" O ASP E 109 " (cutoff:3.500A) Processing helix chain 'E' and resid 122 through 127 Processing helix chain 'E' and resid 130 through 145 removed outlier: 3.795A pdb=" N ARG E 143 " --> pdb=" O ALA E 139 " (cutoff:3.500A) Processing helix chain 'E' and resid 146 through 148 No H-bonds generated for 'chain 'E' and resid 146 through 148' Processing helix chain 'E' and resid 157 through 161 removed outlier: 3.815A pdb=" N VAL E 161 " --> pdb=" O PHE E 158 " (cutoff:3.500A) Processing helix chain 'E' and resid 168 through 183 removed outlier: 3.607A pdb=" N PHE E 172 " --> pdb=" O PRO E 168 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N GLN E 181 " --> pdb=" O GLN E 177 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N LYS E 182 " --> pdb=" O ASP E 178 " (cutoff:3.500A) Processing helix chain 'E' and resid 186 through 201 removed outlier: 3.588A pdb=" N ILE E 193 " --> pdb=" O ALA E 189 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N VAL E 194 " --> pdb=" O ARG E 190 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N GLU E 195 " --> pdb=" O LYS E 191 " (cutoff:3.500A) removed outlier: 4.192A pdb=" N LEU E 196 " --> pdb=" O VAL E 192 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N TYR E 199 " --> pdb=" O GLU E 195 " (cutoff:3.500A) Processing helix chain 'E' and resid 203 through 211 Processing helix chain 'E' and resid 212 through 214 No H-bonds generated for 'chain 'E' and resid 212 through 214' Processing helix chain 'E' and resid 222 through 230 removed outlier: 3.618A pdb=" N GLU E 226 " --> pdb=" O ASP E 222 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N ALA E 230 " --> pdb=" O GLU E 226 " (cutoff:3.500A) Processing helix chain 'F' and resid 29 through 43 removed outlier: 3.650A pdb=" N LEU F 33 " --> pdb=" O SER F 29 " (cutoff:3.500A) Processing helix chain 'F' and resid 47 through 60 removed outlier: 3.648A pdb=" N THR F 52 " --> pdb=" O PRO F 48 " (cutoff:3.500A) Processing helix chain 'F' and resid 64 through 76 removed outlier: 3.700A pdb=" N GLU F 69 " --> pdb=" O PRO F 65 " (cutoff:3.500A) Processing helix chain 'F' and resid 77 through 101 removed outlier: 3.629A pdb=" N LEU F 82 " --> pdb=" O PRO F 78 " (cutoff:3.500A) removed outlier: 4.175A pdb=" N ARG F 97 " --> pdb=" O GLN F 93 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ARG F 98 " --> pdb=" O GLU F 94 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ARG F 100 " --> pdb=" O VAL F 96 " (cutoff:3.500A) Processing helix chain 'F' and resid 109 through 114 Processing helix chain 'F' and resid 122 through 127 Processing helix chain 'F' and resid 130 through 146 removed outlier: 3.534A pdb=" N LEU F 142 " --> pdb=" O ARG F 138 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N ARG F 143 " --> pdb=" O ALA F 139 " (cutoff:3.500A) Processing helix chain 'F' and resid 169 through 183 removed outlier: 3.814A pdb=" N ARG F 175 " --> pdb=" O ASP F 171 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N ASP F 178 " --> pdb=" O ALA F 174 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N GLN F 181 " --> pdb=" O GLN F 177 " (cutoff:3.500A) Processing helix chain 'F' and resid 187 through 201 removed outlier: 4.106A pdb=" N LYS F 191 " --> pdb=" O GLU F 187 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N VAL F 192 " --> pdb=" O LYS F 188 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N ILE F 193 " --> pdb=" O ALA F 189 " (cutoff:3.500A) removed outlier: 4.300A pdb=" N LEU F 196 " --> pdb=" O VAL F 192 " (cutoff:3.500A) removed outlier: 4.344A pdb=" N TYR F 199 " --> pdb=" O GLU F 195 " (cutoff:3.500A) Processing helix chain 'F' and resid 203 through 211 removed outlier: 3.558A pdb=" N LYS F 211 " --> pdb=" O GLN F 207 " (cutoff:3.500A) Processing helix chain 'F' and resid 212 through 214 No H-bonds generated for 'chain 'F' and resid 212 through 214' Processing helix chain 'F' and resid 222 through 231 Processing helix chain 'G' and resid 29 through 43 removed outlier: 3.988A pdb=" N LEU G 33 " --> pdb=" O SER G 29 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N LYS G 34 " --> pdb=" O ILE G 30 " (cutoff:3.500A) Processing helix chain 'G' and resid 47 through 60 removed outlier: 3.627A pdb=" N THR G 52 " --> pdb=" O PRO G 48 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N GLY G 60 " --> pdb=" O SER G 56 " (cutoff:3.500A) Processing helix chain 'G' and resid 64 through 74 Processing helix chain 'G' and resid 77 through 97 removed outlier: 4.107A pdb=" N LEU G 82 " --> pdb=" O PRO G 78 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N GLN G 83 " --> pdb=" O SER G 79 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N ARG G 97 " --> pdb=" O GLN G 93 " (cutoff:3.500A) Processing helix chain 'G' and resid 109 through 114 removed outlier: 4.113A pdb=" N LEU G 113 " --> pdb=" O ASP G 109 " (cutoff:3.500A) Processing helix chain 'G' and resid 122 through 127 Processing helix chain 'G' and resid 130 through 146 removed outlier: 3.979A pdb=" N GLN G 136 " --> pdb=" O GLU G 132 " (cutoff:3.500A) Processing helix chain 'G' and resid 169 through 184 removed outlier: 3.673A pdb=" N ARG G 175 " --> pdb=" O ASP G 171 " (cutoff:3.500A) Processing helix chain 'G' and resid 186 through 201 removed outlier: 3.856A pdb=" N VAL G 192 " --> pdb=" O LYS G 188 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ILE G 193 " --> pdb=" O ALA G 189 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N VAL G 194 " --> pdb=" O ARG G 190 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N LEU G 196 " --> pdb=" O VAL G 192 " (cutoff:3.500A) removed outlier: 4.712A pdb=" N TYR G 199 " --> pdb=" O GLU G 195 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N GLU G 200 " --> pdb=" O LEU G 196 " (cutoff:3.500A) Processing helix chain 'G' and resid 203 through 211 removed outlier: 3.572A pdb=" N LYS G 211 " --> pdb=" O GLN G 207 " (cutoff:3.500A) Processing helix chain 'G' and resid 212 through 214 No H-bonds generated for 'chain 'G' and resid 212 through 214' Processing helix chain 'G' and resid 222 through 231 removed outlier: 3.652A pdb=" N GLU G 226 " --> pdb=" O ASP G 222 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N LYS G 229 " --> pdb=" O SER G 225 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N CYS G 231 " --> pdb=" O TYR G 227 " (cutoff:3.500A) Processing helix chain 'H' and resid 29 through 44 removed outlier: 3.751A pdb=" N LEU H 33 " --> pdb=" O SER H 29 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N GLN H 42 " --> pdb=" O GLU H 38 " (cutoff:3.500A) Processing helix chain 'H' and resid 47 through 59 Processing helix chain 'H' and resid 64 through 74 removed outlier: 3.501A pdb=" N TRP H 68 " --> pdb=" O ILE H 64 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N GLU H 69 " --> pdb=" O PRO H 65 " (cutoff:3.500A) Processing helix chain 'H' and resid 77 through 98 removed outlier: 3.908A pdb=" N LEU H 82 " --> pdb=" O PRO H 78 " (cutoff:3.500A) removed outlier: 4.275A pdb=" N GLN H 83 " --> pdb=" O SER H 79 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ARG H 97 " --> pdb=" O GLN H 93 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N ARG H 98 " --> pdb=" O GLU H 94 " (cutoff:3.500A) Processing helix chain 'H' and resid 109 through 114 removed outlier: 3.963A pdb=" N LEU H 113 " --> pdb=" O ASP H 109 " (cutoff:3.500A) Processing helix chain 'H' and resid 122 through 127 Processing helix chain 'H' and resid 130 through 146 removed outlier: 4.031A pdb=" N ALA H 139 " --> pdb=" O GLU H 135 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ILE H 140 " --> pdb=" O GLN H 136 " (cutoff:3.500A) Processing helix chain 'H' and resid 168 through 183 removed outlier: 3.756A pdb=" N ARG H 175 " --> pdb=" O ASP H 171 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N LEU H 176 " --> pdb=" O PHE H 172 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N ASP H 178 " --> pdb=" O ALA H 174 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N GLN H 181 " --> pdb=" O GLN H 177 " (cutoff:3.500A) Processing helix chain 'H' and resid 186 through 201 removed outlier: 3.625A pdb=" N VAL H 192 " --> pdb=" O LYS H 188 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ILE H 193 " --> pdb=" O ALA H 189 " (cutoff:3.500A) removed outlier: 4.495A pdb=" N TYR H 199 " --> pdb=" O GLU H 195 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N GLU H 200 " --> pdb=" O LEU H 196 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ASN H 201 " --> pdb=" O MET H 197 " (cutoff:3.500A) Processing helix chain 'H' and resid 203 through 211 Processing helix chain 'H' and resid 212 through 214 No H-bonds generated for 'chain 'H' and resid 212 through 214' Processing helix chain 'H' and resid 222 through 231 removed outlier: 3.695A pdb=" N GLU H 226 " --> pdb=" O ASP H 222 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N CYS H 231 " --> pdb=" O TYR H 227 " (cutoff:3.500A) Processing helix chain 'I' and resid 29 through 44 removed outlier: 3.550A pdb=" N LEU I 33 " --> pdb=" O SER I 29 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N GLN I 42 " --> pdb=" O GLU I 38 " (cutoff:3.500A) Processing helix chain 'I' and resid 47 through 59 removed outlier: 3.501A pdb=" N THR I 52 " --> pdb=" O PRO I 48 " (cutoff:3.500A) Processing helix chain 'I' and resid 66 through 74 removed outlier: 3.524A pdb=" N ILE I 70 " --> pdb=" O TYR I 66 " (cutoff:3.500A) Processing helix chain 'I' and resid 77 through 96 removed outlier: 3.800A pdb=" N LEU I 82 " --> pdb=" O PRO I 78 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N GLN I 83 " --> pdb=" O SER I 79 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N GLN I 93 " --> pdb=" O ILE I 89 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N GLU I 94 " --> pdb=" O ASP I 90 " (cutoff:3.500A) Processing helix chain 'I' and resid 97 through 99 No H-bonds generated for 'chain 'I' and resid 97 through 99' Processing helix chain 'I' and resid 109 through 114 removed outlier: 4.158A pdb=" N LEU I 113 " --> pdb=" O ASP I 109 " (cutoff:3.500A) Processing helix chain 'I' and resid 122 through 127 Processing helix chain 'I' and resid 130 through 146 removed outlier: 3.680A pdb=" N ALA I 139 " --> pdb=" O GLU I 135 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N ILE I 140 " --> pdb=" O GLN I 136 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEU I 142 " --> pdb=" O ARG I 138 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N ARG I 143 " --> pdb=" O ALA I 139 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLU I 146 " --> pdb=" O LEU I 142 " (cutoff:3.500A) Processing helix chain 'I' and resid 168 through 183 removed outlier: 3.539A pdb=" N PHE I 172 " --> pdb=" O PRO I 168 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N ARG I 175 " --> pdb=" O ASP I 171 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ASP I 178 " --> pdb=" O ALA I 174 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N GLN I 181 " --> pdb=" O GLN I 177 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N LYS I 182 " --> pdb=" O ASP I 178 " (cutoff:3.500A) Processing helix chain 'I' and resid 186 through 195 removed outlier: 3.568A pdb=" N LYS I 191 " --> pdb=" O GLU I 187 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N VAL I 192 " --> pdb=" O LYS I 188 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N ILE I 193 " --> pdb=" O ALA I 189 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N GLU I 195 " --> pdb=" O LYS I 191 " (cutoff:3.500A) Processing helix chain 'I' and resid 196 through 201 removed outlier: 3.657A pdb=" N GLU I 200 " --> pdb=" O LEU I 196 " (cutoff:3.500A) Processing helix chain 'I' and resid 203 through 211 removed outlier: 3.553A pdb=" N LYS I 211 " --> pdb=" O GLN I 207 " (cutoff:3.500A) Processing helix chain 'I' and resid 212 through 214 No H-bonds generated for 'chain 'I' and resid 212 through 214' Processing helix chain 'I' and resid 222 through 231 removed outlier: 3.636A pdb=" N GLU I 226 " --> pdb=" O ASP I 222 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N ALA I 230 " --> pdb=" O GLU I 226 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N CYS I 231 " --> pdb=" O TYR I 227 " (cutoff:3.500A) Processing helix chain 'J' and resid 29 through 43 removed outlier: 3.808A pdb=" N LYS J 37 " --> pdb=" O LEU J 33 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N GLU J 38 " --> pdb=" O LYS J 34 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N GLY J 39 " --> pdb=" O ASP J 35 " (cutoff:3.500A) Processing helix chain 'J' and resid 47 through 61 removed outlier: 3.611A pdb=" N SER J 56 " --> pdb=" O THR J 52 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N HIS J 61 " --> pdb=" O ILE J 57 " (cutoff:3.500A) Processing helix chain 'J' and resid 64 through 76 removed outlier: 3.676A pdb=" N TRP J 68 " --> pdb=" O ILE J 64 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU J 69 " --> pdb=" O PRO J 65 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N SER J 74 " --> pdb=" O ILE J 70 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N SER J 75 " --> pdb=" O LEU J 71 " (cutoff:3.500A) Processing helix chain 'J' and resid 77 through 101 removed outlier: 3.751A pdb=" N LEU J 82 " --> pdb=" O PRO J 78 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N VAL J 96 " --> pdb=" O VAL J 92 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N ARG J 97 " --> pdb=" O GLN J 93 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N ARG J 98 " --> pdb=" O GLU J 94 " (cutoff:3.500A) Processing helix chain 'J' and resid 122 through 127 Processing helix chain 'J' and resid 130 through 147 removed outlier: 3.853A pdb=" N ALA J 139 " --> pdb=" O GLU J 135 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ILE J 140 " --> pdb=" O GLN J 136 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N ARG J 143 " --> pdb=" O ALA J 139 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N LYS J 147 " --> pdb=" O ARG J 143 " (cutoff:3.500A) Processing helix chain 'J' and resid 168 through 184 removed outlier: 3.541A pdb=" N PHE J 172 " --> pdb=" O PRO J 168 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLN J 181 " --> pdb=" O GLN J 177 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N LYS J 182 " --> pdb=" O ASP J 178 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N SER J 183 " --> pdb=" O VAL J 179 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ILE J 184 " --> pdb=" O ALA J 180 " (cutoff:3.500A) Processing helix chain 'J' and resid 186 through 201 removed outlier: 3.584A pdb=" N VAL J 194 " --> pdb=" O ARG J 190 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LEU J 196 " --> pdb=" O VAL J 192 " (cutoff:3.500A) removed outlier: 4.499A pdb=" N TYR J 199 " --> pdb=" O GLU J 195 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N GLU J 200 " --> pdb=" O LEU J 196 " (cutoff:3.500A) Processing helix chain 'J' and resid 203 through 208 Processing helix chain 'J' and resid 210 through 214 removed outlier: 3.659A pdb=" N LEU J 213 " --> pdb=" O ILE J 210 " (cutoff:3.500A) removed outlier: 4.435A pdb=" N LYS J 214 " --> pdb=" O LYS J 211 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 210 through 214' Processing helix chain 'J' and resid 223 through 228 removed outlier: 4.002A pdb=" N TYR J 227 " --> pdb=" O VAL J 223 " (cutoff:3.500A) removed outlier: 3.906A pdb=" N VAL J 228 " --> pdb=" O ILE J 224 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 223 through 228' Processing helix chain 'J' and resid 229 through 232 removed outlier: 3.508A pdb=" N ASP J 232 " --> pdb=" O LYS J 229 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 229 through 232' Processing helix chain 'K' and resid 29 through 44 removed outlier: 3.698A pdb=" N LYS K 37 " --> pdb=" O LEU K 33 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N GLY K 39 " --> pdb=" O ASP K 35 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N GLN K 42 " --> pdb=" O GLU K 38 " (cutoff:3.500A) Processing helix chain 'K' and resid 47 through 61 removed outlier: 3.665A pdb=" N ASP K 55 " --> pdb=" O ARG K 51 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N SER K 56 " --> pdb=" O THR K 52 " (cutoff:3.500A) Processing helix chain 'K' and resid 64 through 76 removed outlier: 3.536A pdb=" N TRP K 68 " --> pdb=" O ILE K 64 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N GLU K 69 " --> pdb=" O PRO K 65 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N LEU K 76 " --> pdb=" O ALA K 72 " (cutoff:3.500A) Processing helix chain 'K' and resid 77 through 101 removed outlier: 3.890A pdb=" N LEU K 82 " --> pdb=" O PRO K 78 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N GLN K 83 " --> pdb=" O SER K 79 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N GLU K 94 " --> pdb=" O ASP K 90 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N ALA K 101 " --> pdb=" O ARG K 97 " (cutoff:3.500A) Processing helix chain 'K' and resid 122 through 127 Processing helix chain 'K' and resid 130 through 147 removed outlier: 3.724A pdb=" N GLN K 136 " --> pdb=" O GLU K 132 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N ALA K 139 " --> pdb=" O GLU K 135 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N LYS K 147 " --> pdb=" O ARG K 143 " (cutoff:3.500A) Processing helix chain 'K' and resid 168 through 184 removed outlier: 3.746A pdb=" N PHE K 172 " --> pdb=" O PRO K 168 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N ALA K 180 " --> pdb=" O LEU K 176 " (cutoff:3.500A) Processing helix chain 'K' and resid 186 through 201 removed outlier: 3.503A pdb=" N VAL K 194 " --> pdb=" O ARG K 190 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N GLU K 195 " --> pdb=" O LYS K 191 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N LEU K 196 " --> pdb=" O VAL K 192 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N TYR K 199 " --> pdb=" O GLU K 195 " (cutoff:3.500A) Processing helix chain 'K' and resid 222 through 231 removed outlier: 3.659A pdb=" N GLU K 226 " --> pdb=" O ASP K 222 " (cutoff:3.500A) Processing helix chain 'L' and resid 29 through 43 removed outlier: 3.601A pdb=" N ASP L 35 " --> pdb=" O LYS L 31 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N MET L 36 " --> pdb=" O MET L 32 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LYS L 37 " --> pdb=" O LEU L 33 " (cutoff:3.500A) Processing helix chain 'L' and resid 47 through 61 removed outlier: 3.536A pdb=" N THR L 52 " --> pdb=" O PRO L 48 " (cutoff:3.500A) Processing helix chain 'L' and resid 64 through 74 removed outlier: 3.529A pdb=" N TRP L 68 " --> pdb=" O ILE L 64 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N GLU L 69 " --> pdb=" O PRO L 65 " (cutoff:3.500A) Processing helix chain 'L' and resid 77 through 98 removed outlier: 4.073A pdb=" N LEU L 82 " --> pdb=" O PRO L 78 " (cutoff:3.500A) removed outlier: 4.459A pdb=" N GLN L 83 " --> pdb=" O SER L 79 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N ARG L 98 " --> pdb=" O GLU L 94 " (cutoff:3.500A) Processing helix chain 'L' and resid 122 through 127 Processing helix chain 'L' and resid 130 through 146 removed outlier: 3.652A pdb=" N GLU L 146 " --> pdb=" O LEU L 142 " (cutoff:3.500A) Processing helix chain 'L' and resid 168 through 183 Processing helix chain 'L' and resid 186 through 201 removed outlier: 4.021A pdb=" N VAL L 192 " --> pdb=" O LYS L 188 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N VAL L 194 " --> pdb=" O ARG L 190 " (cutoff:3.500A) removed outlier: 5.355A pdb=" N GLU L 195 " --> pdb=" O LYS L 191 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N TYR L 199 " --> pdb=" O GLU L 195 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N GLU L 200 " --> pdb=" O LEU L 196 " (cutoff:3.500A) Processing helix chain 'L' and resid 203 through 211 Processing helix chain 'L' and resid 212 through 214 No H-bonds generated for 'chain 'L' and resid 212 through 214' Processing helix chain 'L' and resid 222 through 230 removed outlier: 3.814A pdb=" N GLU L 226 " --> pdb=" O ASP L 222 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ALA L 230 " --> pdb=" O GLU L 226 " (cutoff:3.500A) Processing helix chain 'M' and resid 30 through 44 removed outlier: 3.732A pdb=" N MET M 36 " --> pdb=" O MET M 32 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N GLN M 42 " --> pdb=" O GLU M 38 " (cutoff:3.500A) Processing helix chain 'M' and resid 47 through 60 removed outlier: 3.558A pdb=" N THR M 52 " --> pdb=" O PRO M 48 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLY M 60 " --> pdb=" O SER M 56 " (cutoff:3.500A) Processing helix chain 'M' and resid 64 through 74 removed outlier: 3.763A pdb=" N GLU M 69 " --> pdb=" O PRO M 65 " (cutoff:3.500A) Processing helix chain 'M' and resid 77 through 93 removed outlier: 3.897A pdb=" N LEU M 82 " --> pdb=" O PRO M 78 " (cutoff:3.500A) removed outlier: 4.391A pdb=" N GLN M 83 " --> pdb=" O SER M 79 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N THR M 86 " --> pdb=" O LEU M 82 " (cutoff:3.500A) Processing helix chain 'M' and resid 95 through 99 Processing helix chain 'M' and resid 109 through 114 removed outlier: 3.923A pdb=" N LEU M 113 " --> pdb=" O ASP M 109 " (cutoff:3.500A) Processing helix chain 'M' and resid 122 through 127 Processing helix chain 'M' and resid 130 through 145 removed outlier: 3.742A pdb=" N ARG M 143 " --> pdb=" O ALA M 139 " (cutoff:3.500A) Processing helix chain 'M' and resid 146 through 148 No H-bonds generated for 'chain 'M' and resid 146 through 148' Processing helix chain 'M' and resid 168 through 184 removed outlier: 3.620A pdb=" N PHE M 172 " --> pdb=" O PRO M 168 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N ARG M 175 " --> pdb=" O ASP M 171 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N LYS M 182 " --> pdb=" O ASP M 178 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ILE M 184 " --> pdb=" O ALA M 180 " (cutoff:3.500A) Processing helix chain 'M' and resid 186 through 201 removed outlier: 4.006A pdb=" N VAL M 192 " --> pdb=" O LYS M 188 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ILE M 193 " --> pdb=" O ALA M 189 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N VAL M 194 " --> pdb=" O ARG M 190 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N GLU M 195 " --> pdb=" O LYS M 191 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N LEU M 196 " --> pdb=" O VAL M 192 " (cutoff:3.500A) removed outlier: 4.381A pdb=" N TYR M 199 " --> pdb=" O GLU M 195 " (cutoff:3.500A) Processing helix chain 'M' and resid 203 through 211 removed outlier: 3.743A pdb=" N ALA M 209 " --> pdb=" O GLU M 205 " (cutoff:3.500A) Processing helix chain 'M' and resid 212 through 214 No H-bonds generated for 'chain 'M' and resid 212 through 214' Processing helix chain 'M' and resid 222 through 230 removed outlier: 3.538A pdb=" N GLU M 226 " --> pdb=" O ASP M 222 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL M 228 " --> pdb=" O ILE M 224 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N ALA M 230 " --> pdb=" O GLU M 226 " (cutoff:3.500A) Processing helix chain 'N' and resid 29 through 43 removed outlier: 3.502A pdb=" N LEU N 33 " --> pdb=" O SER N 29 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N GLN N 42 " --> pdb=" O GLU N 38 " (cutoff:3.500A) Processing helix chain 'N' and resid 47 through 60 removed outlier: 3.621A pdb=" N THR N 52 " --> pdb=" O PRO N 48 " (cutoff:3.500A) Processing helix chain 'N' and resid 64 through 74 Processing helix chain 'N' and resid 77 through 101 removed outlier: 4.087A pdb=" N LEU N 82 " --> pdb=" O PRO N 78 " (cutoff:3.500A) removed outlier: 4.453A pdb=" N GLN N 83 " --> pdb=" O SER N 79 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N GLU N 94 " --> pdb=" O ASP N 90 " (cutoff:3.500A) Processing helix chain 'N' and resid 109 through 115 removed outlier: 3.918A pdb=" N LEU N 113 " --> pdb=" O ASP N 109 " (cutoff:3.500A) Processing helix chain 'N' and resid 122 through 127 Processing helix chain 'N' and resid 130 through 145 removed outlier: 3.795A pdb=" N ARG N 143 " --> pdb=" O ALA N 139 " (cutoff:3.500A) Processing helix chain 'N' and resid 146 through 148 No H-bonds generated for 'chain 'N' and resid 146 through 148' Processing helix chain 'N' and resid 157 through 161 removed outlier: 3.815A pdb=" N VAL N 161 " --> pdb=" O PHE N 158 " (cutoff:3.500A) Processing helix chain 'N' and resid 168 through 183 removed outlier: 3.606A pdb=" N PHE N 172 " --> pdb=" O PRO N 168 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N GLN N 181 " --> pdb=" O GLN N 177 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N LYS N 182 " --> pdb=" O ASP N 178 " (cutoff:3.500A) Processing helix chain 'N' and resid 186 through 201 removed outlier: 3.588A pdb=" N ILE N 193 " --> pdb=" O ALA N 189 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N VAL N 194 " --> pdb=" O ARG N 190 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N GLU N 195 " --> pdb=" O LYS N 191 " (cutoff:3.500A) removed outlier: 4.191A pdb=" N LEU N 196 " --> pdb=" O VAL N 192 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N TYR N 199 " --> pdb=" O GLU N 195 " (cutoff:3.500A) Processing helix chain 'N' and resid 203 through 211 Processing helix chain 'N' and resid 212 through 214 No H-bonds generated for 'chain 'N' and resid 212 through 214' Processing helix chain 'N' and resid 222 through 230 removed outlier: 3.617A pdb=" N GLU N 226 " --> pdb=" O ASP N 222 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N ALA N 230 " --> pdb=" O GLU N 226 " (cutoff:3.500A) Processing helix chain 'O' and resid 29 through 43 removed outlier: 3.650A pdb=" N LEU O 33 " --> pdb=" O SER O 29 " (cutoff:3.500A) Processing helix chain 'O' and resid 47 through 60 removed outlier: 3.648A pdb=" N THR O 52 " --> pdb=" O PRO O 48 " (cutoff:3.500A) Processing helix chain 'O' and resid 64 through 76 removed outlier: 3.700A pdb=" N GLU O 69 " --> pdb=" O PRO O 65 " (cutoff:3.500A) Processing helix chain 'O' and resid 77 through 101 removed outlier: 3.628A pdb=" N LEU O 82 " --> pdb=" O PRO O 78 " (cutoff:3.500A) removed outlier: 4.176A pdb=" N ARG O 97 " --> pdb=" O GLN O 93 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ARG O 98 " --> pdb=" O GLU O 94 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ARG O 100 " --> pdb=" O VAL O 96 " (cutoff:3.500A) Processing helix chain 'O' and resid 109 through 114 Processing helix chain 'O' and resid 122 through 127 Processing helix chain 'O' and resid 130 through 146 removed outlier: 3.533A pdb=" N LEU O 142 " --> pdb=" O ARG O 138 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N ARG O 143 " --> pdb=" O ALA O 139 " (cutoff:3.500A) Processing helix chain 'O' and resid 169 through 183 removed outlier: 3.814A pdb=" N ARG O 175 " --> pdb=" O ASP O 171 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N ASP O 178 " --> pdb=" O ALA O 174 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N GLN O 181 " --> pdb=" O GLN O 177 " (cutoff:3.500A) Processing helix chain 'O' and resid 187 through 201 removed outlier: 4.106A pdb=" N LYS O 191 " --> pdb=" O GLU O 187 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N VAL O 192 " --> pdb=" O LYS O 188 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N ILE O 193 " --> pdb=" O ALA O 189 " (cutoff:3.500A) removed outlier: 4.299A pdb=" N LEU O 196 " --> pdb=" O VAL O 192 " (cutoff:3.500A) removed outlier: 4.343A pdb=" N TYR O 199 " --> pdb=" O GLU O 195 " (cutoff:3.500A) Processing helix chain 'O' and resid 203 through 211 removed outlier: 3.558A pdb=" N LYS O 211 " --> pdb=" O GLN O 207 " (cutoff:3.500A) Processing helix chain 'O' and resid 212 through 214 No H-bonds generated for 'chain 'O' and resid 212 through 214' Processing helix chain 'O' and resid 222 through 231 Processing helix chain 'P' and resid 29 through 43 removed outlier: 3.988A pdb=" N LEU P 33 " --> pdb=" O SER P 29 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N LYS P 34 " --> pdb=" O ILE P 30 " (cutoff:3.500A) Processing helix chain 'P' and resid 47 through 60 removed outlier: 3.626A pdb=" N THR P 52 " --> pdb=" O PRO P 48 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N GLY P 60 " --> pdb=" O SER P 56 " (cutoff:3.500A) Processing helix chain 'P' and resid 64 through 74 Processing helix chain 'P' and resid 77 through 97 removed outlier: 4.107A pdb=" N LEU P 82 " --> pdb=" O PRO P 78 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N GLN P 83 " --> pdb=" O SER P 79 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ARG P 97 " --> pdb=" O GLN P 93 " (cutoff:3.500A) Processing helix chain 'P' and resid 109 through 114 removed outlier: 4.114A pdb=" N LEU P 113 " --> pdb=" O ASP P 109 " (cutoff:3.500A) Processing helix chain 'P' and resid 122 through 127 Processing helix chain 'P' and resid 130 through 146 removed outlier: 3.979A pdb=" N GLN P 136 " --> pdb=" O GLU P 132 " (cutoff:3.500A) Processing helix chain 'P' and resid 169 through 184 removed outlier: 3.674A pdb=" N ARG P 175 " --> pdb=" O ASP P 171 " (cutoff:3.500A) Processing helix chain 'P' and resid 186 through 201 removed outlier: 3.856A pdb=" N VAL P 192 " --> pdb=" O LYS P 188 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ILE P 193 " --> pdb=" O ALA P 189 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N VAL P 194 " --> pdb=" O ARG P 190 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N LEU P 196 " --> pdb=" O VAL P 192 " (cutoff:3.500A) removed outlier: 4.712A pdb=" N TYR P 199 " --> pdb=" O GLU P 195 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N GLU P 200 " --> pdb=" O LEU P 196 " (cutoff:3.500A) Processing helix chain 'P' and resid 203 through 211 removed outlier: 3.571A pdb=" N LYS P 211 " --> pdb=" O GLN P 207 " (cutoff:3.500A) Processing helix chain 'P' and resid 212 through 214 No H-bonds generated for 'chain 'P' and resid 212 through 214' Processing helix chain 'P' and resid 222 through 231 removed outlier: 3.652A pdb=" N GLU P 226 " --> pdb=" O ASP P 222 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N LYS P 229 " --> pdb=" O SER P 225 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N CYS P 231 " --> pdb=" O TYR P 227 " (cutoff:3.500A) Processing helix chain 'Q' and resid 29 through 44 removed outlier: 3.751A pdb=" N LEU Q 33 " --> pdb=" O SER Q 29 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N GLN Q 42 " --> pdb=" O GLU Q 38 " (cutoff:3.500A) Processing helix chain 'Q' and resid 47 through 59 Processing helix chain 'Q' and resid 64 through 74 removed outlier: 3.501A pdb=" N TRP Q 68 " --> pdb=" O ILE Q 64 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N GLU Q 69 " --> pdb=" O PRO Q 65 " (cutoff:3.500A) Processing helix chain 'Q' and resid 77 through 98 removed outlier: 3.908A pdb=" N LEU Q 82 " --> pdb=" O PRO Q 78 " (cutoff:3.500A) removed outlier: 4.275A pdb=" N GLN Q 83 " --> pdb=" O SER Q 79 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ARG Q 97 " --> pdb=" O GLN Q 93 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N ARG Q 98 " --> pdb=" O GLU Q 94 " (cutoff:3.500A) Processing helix chain 'Q' and resid 109 through 114 removed outlier: 3.963A pdb=" N LEU Q 113 " --> pdb=" O ASP Q 109 " (cutoff:3.500A) Processing helix chain 'Q' and resid 122 through 127 Processing helix chain 'Q' and resid 130 through 146 removed outlier: 4.031A pdb=" N ALA Q 139 " --> pdb=" O GLU Q 135 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ILE Q 140 " --> pdb=" O GLN Q 136 " (cutoff:3.500A) Processing helix chain 'Q' and resid 168 through 183 removed outlier: 3.756A pdb=" N ARG Q 175 " --> pdb=" O ASP Q 171 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N LEU Q 176 " --> pdb=" O PHE Q 172 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N ASP Q 178 " --> pdb=" O ALA Q 174 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N GLN Q 181 " --> pdb=" O GLN Q 177 " (cutoff:3.500A) Processing helix chain 'Q' and resid 186 through 201 removed outlier: 3.624A pdb=" N VAL Q 192 " --> pdb=" O LYS Q 188 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ILE Q 193 " --> pdb=" O ALA Q 189 " (cutoff:3.500A) removed outlier: 4.495A pdb=" N TYR Q 199 " --> pdb=" O GLU Q 195 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N GLU Q 200 " --> pdb=" O LEU Q 196 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ASN Q 201 " --> pdb=" O MET Q 197 " (cutoff:3.500A) Processing helix chain 'Q' and resid 203 through 211 Processing helix chain 'Q' and resid 212 through 214 No H-bonds generated for 'chain 'Q' and resid 212 through 214' Processing helix chain 'Q' and resid 222 through 231 removed outlier: 3.696A pdb=" N GLU Q 226 " --> pdb=" O ASP Q 222 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N CYS Q 231 " --> pdb=" O TYR Q 227 " (cutoff:3.500A) Processing helix chain 'R' and resid 29 through 44 removed outlier: 3.549A pdb=" N LEU R 33 " --> pdb=" O SER R 29 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N GLN R 42 " --> pdb=" O GLU R 38 " (cutoff:3.500A) Processing helix chain 'R' and resid 47 through 59 removed outlier: 3.502A pdb=" N THR R 52 " --> pdb=" O PRO R 48 " (cutoff:3.500A) Processing helix chain 'R' and resid 66 through 74 removed outlier: 3.523A pdb=" N ILE R 70 " --> pdb=" O TYR R 66 " (cutoff:3.500A) Processing helix chain 'R' and resid 77 through 96 removed outlier: 3.800A pdb=" N LEU R 82 " --> pdb=" O PRO R 78 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N GLN R 83 " --> pdb=" O SER R 79 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N GLN R 93 " --> pdb=" O ILE R 89 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N GLU R 94 " --> pdb=" O ASP R 90 " (cutoff:3.500A) Processing helix chain 'R' and resid 97 through 99 No H-bonds generated for 'chain 'R' and resid 97 through 99' Processing helix chain 'R' and resid 109 through 114 removed outlier: 4.158A pdb=" N LEU R 113 " --> pdb=" O ASP R 109 " (cutoff:3.500A) Processing helix chain 'R' and resid 122 through 127 Processing helix chain 'R' and resid 130 through 146 removed outlier: 3.679A pdb=" N ALA R 139 " --> pdb=" O GLU R 135 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N ILE R 140 " --> pdb=" O GLN R 136 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEU R 142 " --> pdb=" O ARG R 138 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N ARG R 143 " --> pdb=" O ALA R 139 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLU R 146 " --> pdb=" O LEU R 142 " (cutoff:3.500A) Processing helix chain 'R' and resid 168 through 183 removed outlier: 3.539A pdb=" N PHE R 172 " --> pdb=" O PRO R 168 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N ARG R 175 " --> pdb=" O ASP R 171 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ASP R 178 " --> pdb=" O ALA R 174 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N GLN R 181 " --> pdb=" O GLN R 177 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N LYS R 182 " --> pdb=" O ASP R 178 " (cutoff:3.500A) Processing helix chain 'R' and resid 186 through 195 removed outlier: 3.569A pdb=" N LYS R 191 " --> pdb=" O GLU R 187 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N VAL R 192 " --> pdb=" O LYS R 188 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N ILE R 193 " --> pdb=" O ALA R 189 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N GLU R 195 " --> pdb=" O LYS R 191 " (cutoff:3.500A) Processing helix chain 'R' and resid 196 through 201 removed outlier: 3.658A pdb=" N GLU R 200 " --> pdb=" O LEU R 196 " (cutoff:3.500A) Processing helix chain 'R' and resid 203 through 211 removed outlier: 3.553A pdb=" N LYS R 211 " --> pdb=" O GLN R 207 " (cutoff:3.500A) Processing helix chain 'R' and resid 212 through 214 No H-bonds generated for 'chain 'R' and resid 212 through 214' Processing helix chain 'R' and resid 222 through 231 removed outlier: 3.635A pdb=" N GLU R 226 " --> pdb=" O ASP R 222 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N ALA R 230 " --> pdb=" O GLU R 226 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N CYS R 231 " --> pdb=" O TYR R 227 " (cutoff:3.500A) Processing helix chain 'S' and resid 29 through 43 removed outlier: 3.807A pdb=" N LYS S 37 " --> pdb=" O LEU S 33 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N GLU S 38 " --> pdb=" O LYS S 34 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N GLY S 39 " --> pdb=" O ASP S 35 " (cutoff:3.500A) Processing helix chain 'S' and resid 47 through 61 removed outlier: 3.612A pdb=" N SER S 56 " --> pdb=" O THR S 52 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N HIS S 61 " --> pdb=" O ILE S 57 " (cutoff:3.500A) Processing helix chain 'S' and resid 64 through 76 removed outlier: 3.677A pdb=" N TRP S 68 " --> pdb=" O ILE S 64 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N GLU S 69 " --> pdb=" O PRO S 65 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N SER S 74 " --> pdb=" O ILE S 70 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N SER S 75 " --> pdb=" O LEU S 71 " (cutoff:3.500A) Processing helix chain 'S' and resid 77 through 101 removed outlier: 3.751A pdb=" N LEU S 82 " --> pdb=" O PRO S 78 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N VAL S 96 " --> pdb=" O VAL S 92 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N ARG S 97 " --> pdb=" O GLN S 93 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N ARG S 98 " --> pdb=" O GLU S 94 " (cutoff:3.500A) Processing helix chain 'S' and resid 122 through 127 Processing helix chain 'S' and resid 130 through 147 removed outlier: 3.853A pdb=" N ALA S 139 " --> pdb=" O GLU S 135 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ILE S 140 " --> pdb=" O GLN S 136 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ARG S 143 " --> pdb=" O ALA S 139 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N LYS S 147 " --> pdb=" O ARG S 143 " (cutoff:3.500A) Processing helix chain 'S' and resid 168 through 184 removed outlier: 3.542A pdb=" N PHE S 172 " --> pdb=" O PRO S 168 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLN S 181 " --> pdb=" O GLN S 177 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N LYS S 182 " --> pdb=" O ASP S 178 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N SER S 183 " --> pdb=" O VAL S 179 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ILE S 184 " --> pdb=" O ALA S 180 " (cutoff:3.500A) Processing helix chain 'S' and resid 186 through 201 removed outlier: 3.583A pdb=" N VAL S 194 " --> pdb=" O ARG S 190 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LEU S 196 " --> pdb=" O VAL S 192 " (cutoff:3.500A) removed outlier: 4.498A pdb=" N TYR S 199 " --> pdb=" O GLU S 195 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N GLU S 200 " --> pdb=" O LEU S 196 " (cutoff:3.500A) Processing helix chain 'S' and resid 203 through 208 Processing helix chain 'S' and resid 210 through 214 removed outlier: 3.659A pdb=" N LEU S 213 " --> pdb=" O ILE S 210 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N LYS S 214 " --> pdb=" O LYS S 211 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 210 through 214' Processing helix chain 'S' and resid 223 through 228 removed outlier: 4.002A pdb=" N TYR S 227 " --> pdb=" O VAL S 223 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N VAL S 228 " --> pdb=" O ILE S 224 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 223 through 228' Processing helix chain 'S' and resid 229 through 232 removed outlier: 3.508A pdb=" N ASP S 232 " --> pdb=" O LYS S 229 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 229 through 232' Processing helix chain 'T' and resid 29 through 44 removed outlier: 3.698A pdb=" N LYS T 37 " --> pdb=" O LEU T 33 " (cutoff:3.500A) removed outlier: 4.828A pdb=" N GLY T 39 " --> pdb=" O ASP T 35 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N GLN T 42 " --> pdb=" O GLU T 38 " (cutoff:3.500A) Processing helix chain 'T' and resid 47 through 61 removed outlier: 3.665A pdb=" N ASP T 55 " --> pdb=" O ARG T 51 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N SER T 56 " --> pdb=" O THR T 52 " (cutoff:3.500A) Processing helix chain 'T' and resid 64 through 76 removed outlier: 3.537A pdb=" N TRP T 68 " --> pdb=" O ILE T 64 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N GLU T 69 " --> pdb=" O PRO T 65 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N LEU T 76 " --> pdb=" O ALA T 72 " (cutoff:3.500A) Processing helix chain 'T' and resid 77 through 101 removed outlier: 3.890A pdb=" N LEU T 82 " --> pdb=" O PRO T 78 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N GLN T 83 " --> pdb=" O SER T 79 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N GLU T 94 " --> pdb=" O ASP T 90 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N ALA T 101 " --> pdb=" O ARG T 97 " (cutoff:3.500A) Processing helix chain 'T' and resid 122 through 127 Processing helix chain 'T' and resid 130 through 147 removed outlier: 3.724A pdb=" N GLN T 136 " --> pdb=" O GLU T 132 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N ALA T 139 " --> pdb=" O GLU T 135 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N LYS T 147 " --> pdb=" O ARG T 143 " (cutoff:3.500A) Processing helix chain 'T' and resid 168 through 184 removed outlier: 3.746A pdb=" N PHE T 172 " --> pdb=" O PRO T 168 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ALA T 180 " --> pdb=" O LEU T 176 " (cutoff:3.500A) Processing helix chain 'T' and resid 186 through 201 removed outlier: 3.504A pdb=" N VAL T 194 " --> pdb=" O ARG T 190 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N GLU T 195 " --> pdb=" O LYS T 191 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N LEU T 196 " --> pdb=" O VAL T 192 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N TYR T 199 " --> pdb=" O GLU T 195 " (cutoff:3.500A) Processing helix chain 'T' and resid 222 through 231 removed outlier: 3.658A pdb=" N GLU T 226 " --> pdb=" O ASP T 222 " (cutoff:3.500A) Processing helix chain 'U' and resid 29 through 43 removed outlier: 3.601A pdb=" N ASP U 35 " --> pdb=" O LYS U 31 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N MET U 36 " --> pdb=" O MET U 32 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N LYS U 37 " --> pdb=" O LEU U 33 " (cutoff:3.500A) Processing helix chain 'U' and resid 47 through 61 removed outlier: 3.536A pdb=" N THR U 52 " --> pdb=" O PRO U 48 " (cutoff:3.500A) Processing helix chain 'U' and resid 64 through 74 removed outlier: 3.530A pdb=" N TRP U 68 " --> pdb=" O ILE U 64 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N GLU U 69 " --> pdb=" O PRO U 65 " (cutoff:3.500A) Processing helix chain 'U' and resid 77 through 98 removed outlier: 4.073A pdb=" N LEU U 82 " --> pdb=" O PRO U 78 " (cutoff:3.500A) removed outlier: 4.459A pdb=" N GLN U 83 " --> pdb=" O SER U 79 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ARG U 98 " --> pdb=" O GLU U 94 " (cutoff:3.500A) Processing helix chain 'U' and resid 122 through 127 Processing helix chain 'U' and resid 130 through 146 removed outlier: 3.650A pdb=" N GLU U 146 " --> pdb=" O LEU U 142 " (cutoff:3.500A) Processing helix chain 'U' and resid 168 through 183 Processing helix chain 'U' and resid 186 through 201 removed outlier: 4.021A pdb=" N VAL U 192 " --> pdb=" O LYS U 188 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N VAL U 194 " --> pdb=" O ARG U 190 " (cutoff:3.500A) removed outlier: 5.354A pdb=" N GLU U 195 " --> pdb=" O LYS U 191 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N TYR U 199 " --> pdb=" O GLU U 195 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N GLU U 200 " --> pdb=" O LEU U 196 " (cutoff:3.500A) Processing helix chain 'U' and resid 203 through 211 Processing helix chain 'U' and resid 212 through 214 No H-bonds generated for 'chain 'U' and resid 212 through 214' Processing helix chain 'U' and resid 222 through 230 removed outlier: 3.814A pdb=" N GLU U 226 " --> pdb=" O ASP U 222 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ALA U 230 " --> pdb=" O GLU U 226 " (cutoff:3.500A) Processing helix chain 'V' and resid 30 through 44 removed outlier: 3.733A pdb=" N MET V 36 " --> pdb=" O MET V 32 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N GLN V 42 " --> pdb=" O GLU V 38 " (cutoff:3.500A) Processing helix chain 'V' and resid 47 through 60 removed outlier: 3.558A pdb=" N THR V 52 " --> pdb=" O PRO V 48 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLY V 60 " --> pdb=" O SER V 56 " (cutoff:3.500A) Processing helix chain 'V' and resid 64 through 74 removed outlier: 3.763A pdb=" N GLU V 69 " --> pdb=" O PRO V 65 " (cutoff:3.500A) Processing helix chain 'V' and resid 77 through 93 removed outlier: 3.897A pdb=" N LEU V 82 " --> pdb=" O PRO V 78 " (cutoff:3.500A) removed outlier: 4.391A pdb=" N GLN V 83 " --> pdb=" O SER V 79 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N THR V 86 " --> pdb=" O LEU V 82 " (cutoff:3.500A) Processing helix chain 'V' and resid 95 through 99 Processing helix chain 'V' and resid 109 through 114 removed outlier: 3.923A pdb=" N LEU V 113 " --> pdb=" O ASP V 109 " (cutoff:3.500A) Processing helix chain 'V' and resid 122 through 127 Processing helix chain 'V' and resid 130 through 145 removed outlier: 3.742A pdb=" N ARG V 143 " --> pdb=" O ALA V 139 " (cutoff:3.500A) Processing helix chain 'V' and resid 146 through 148 No H-bonds generated for 'chain 'V' and resid 146 through 148' Processing helix chain 'V' and resid 168 through 184 removed outlier: 3.622A pdb=" N PHE V 172 " --> pdb=" O PRO V 168 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N ARG V 175 " --> pdb=" O ASP V 171 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N LYS V 182 " --> pdb=" O ASP V 178 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ILE V 184 " --> pdb=" O ALA V 180 " (cutoff:3.500A) Processing helix chain 'V' and resid 186 through 201 removed outlier: 4.007A pdb=" N VAL V 192 " --> pdb=" O LYS V 188 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ILE V 193 " --> pdb=" O ALA V 189 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N VAL V 194 " --> pdb=" O ARG V 190 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N GLU V 195 " --> pdb=" O LYS V 191 " (cutoff:3.500A) removed outlier: 4.151A pdb=" N LEU V 196 " --> pdb=" O VAL V 192 " (cutoff:3.500A) removed outlier: 4.380A pdb=" N TYR V 199 " --> pdb=" O GLU V 195 " (cutoff:3.500A) Processing helix chain 'V' and resid 203 through 211 removed outlier: 3.744A pdb=" N ALA V 209 " --> pdb=" O GLU V 205 " (cutoff:3.500A) Processing helix chain 'V' and resid 212 through 214 No H-bonds generated for 'chain 'V' and resid 212 through 214' Processing helix chain 'V' and resid 222 through 230 removed outlier: 3.539A pdb=" N GLU V 226 " --> pdb=" O ASP V 222 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL V 228 " --> pdb=" O ILE V 224 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N ALA V 230 " --> pdb=" O GLU V 226 " (cutoff:3.500A) Processing helix chain 'W' and resid 29 through 43 removed outlier: 3.502A pdb=" N LEU W 33 " --> pdb=" O SER W 29 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N GLN W 42 " --> pdb=" O GLU W 38 " (cutoff:3.500A) Processing helix chain 'W' and resid 47 through 60 removed outlier: 3.621A pdb=" N THR W 52 " --> pdb=" O PRO W 48 " (cutoff:3.500A) Processing helix chain 'W' and resid 64 through 74 Processing helix chain 'W' and resid 77 through 101 removed outlier: 4.087A pdb=" N LEU W 82 " --> pdb=" O PRO W 78 " (cutoff:3.500A) removed outlier: 4.453A pdb=" N GLN W 83 " --> pdb=" O SER W 79 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N GLU W 94 " --> pdb=" O ASP W 90 " (cutoff:3.500A) Processing helix chain 'W' and resid 109 through 115 removed outlier: 3.918A pdb=" N LEU W 113 " --> pdb=" O ASP W 109 " (cutoff:3.500A) Processing helix chain 'W' and resid 122 through 127 Processing helix chain 'W' and resid 130 through 145 removed outlier: 3.795A pdb=" N ARG W 143 " --> pdb=" O ALA W 139 " (cutoff:3.500A) Processing helix chain 'W' and resid 146 through 148 No H-bonds generated for 'chain 'W' and resid 146 through 148' Processing helix chain 'W' and resid 157 through 161 removed outlier: 3.815A pdb=" N VAL W 161 " --> pdb=" O PHE W 158 " (cutoff:3.500A) Processing helix chain 'W' and resid 168 through 183 removed outlier: 3.607A pdb=" N PHE W 172 " --> pdb=" O PRO W 168 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N GLN W 181 " --> pdb=" O GLN W 177 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N LYS W 182 " --> pdb=" O ASP W 178 " (cutoff:3.500A) Processing helix chain 'W' and resid 186 through 201 removed outlier: 3.587A pdb=" N ILE W 193 " --> pdb=" O ALA W 189 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N VAL W 194 " --> pdb=" O ARG W 190 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N GLU W 195 " --> pdb=" O LYS W 191 " (cutoff:3.500A) removed outlier: 4.192A pdb=" N LEU W 196 " --> pdb=" O VAL W 192 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N TYR W 199 " --> pdb=" O GLU W 195 " (cutoff:3.500A) Processing helix chain 'W' and resid 203 through 211 Processing helix chain 'W' and resid 212 through 214 No H-bonds generated for 'chain 'W' and resid 212 through 214' Processing helix chain 'W' and resid 222 through 230 removed outlier: 3.618A pdb=" N GLU W 226 " --> pdb=" O ASP W 222 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N ALA W 230 " --> pdb=" O GLU W 226 " (cutoff:3.500A) Processing helix chain 'X' and resid 29 through 43 removed outlier: 3.650A pdb=" N LEU X 33 " --> pdb=" O SER X 29 " (cutoff:3.500A) Processing helix chain 'X' and resid 47 through 60 removed outlier: 3.648A pdb=" N THR X 52 " --> pdb=" O PRO X 48 " (cutoff:3.500A) Processing helix chain 'X' and resid 64 through 76 removed outlier: 3.700A pdb=" N GLU X 69 " --> pdb=" O PRO X 65 " (cutoff:3.500A) Processing helix chain 'X' and resid 77 through 101 removed outlier: 3.629A pdb=" N LEU X 82 " --> pdb=" O PRO X 78 " (cutoff:3.500A) removed outlier: 4.176A pdb=" N ARG X 97 " --> pdb=" O GLN X 93 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ARG X 98 " --> pdb=" O GLU X 94 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ARG X 100 " --> pdb=" O VAL X 96 " (cutoff:3.500A) Processing helix chain 'X' and resid 109 through 114 Processing helix chain 'X' and resid 122 through 127 Processing helix chain 'X' and resid 130 through 146 removed outlier: 3.534A pdb=" N LEU X 142 " --> pdb=" O ARG X 138 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N ARG X 143 " --> pdb=" O ALA X 139 " (cutoff:3.500A) Processing helix chain 'X' and resid 169 through 183 removed outlier: 3.814A pdb=" N ARG X 175 " --> pdb=" O ASP X 171 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N ASP X 178 " --> pdb=" O ALA X 174 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N GLN X 181 " --> pdb=" O GLN X 177 " (cutoff:3.500A) Processing helix chain 'X' and resid 187 through 201 removed outlier: 4.106A pdb=" N LYS X 191 " --> pdb=" O GLU X 187 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N VAL X 192 " --> pdb=" O LYS X 188 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N ILE X 193 " --> pdb=" O ALA X 189 " (cutoff:3.500A) removed outlier: 4.300A pdb=" N LEU X 196 " --> pdb=" O VAL X 192 " (cutoff:3.500A) removed outlier: 4.343A pdb=" N TYR X 199 " --> pdb=" O GLU X 195 " (cutoff:3.500A) Processing helix chain 'X' and resid 203 through 211 removed outlier: 3.557A pdb=" N LYS X 211 " --> pdb=" O GLN X 207 " (cutoff:3.500A) Processing helix chain 'X' and resid 212 through 214 No H-bonds generated for 'chain 'X' and resid 212 through 214' Processing helix chain 'X' and resid 222 through 231 Processing helix chain 'Y' and resid 29 through 43 removed outlier: 3.989A pdb=" N LEU Y 33 " --> pdb=" O SER Y 29 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N LYS Y 34 " --> pdb=" O ILE Y 30 " (cutoff:3.500A) Processing helix chain 'Y' and resid 47 through 60 removed outlier: 3.627A pdb=" N THR Y 52 " --> pdb=" O PRO Y 48 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N GLY Y 60 " --> pdb=" O SER Y 56 " (cutoff:3.500A) Processing helix chain 'Y' and resid 64 through 74 Processing helix chain 'Y' and resid 77 through 97 removed outlier: 4.107A pdb=" N LEU Y 82 " --> pdb=" O PRO Y 78 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N GLN Y 83 " --> pdb=" O SER Y 79 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N ARG Y 97 " --> pdb=" O GLN Y 93 " (cutoff:3.500A) Processing helix chain 'Y' and resid 109 through 114 removed outlier: 4.113A pdb=" N LEU Y 113 " --> pdb=" O ASP Y 109 " (cutoff:3.500A) Processing helix chain 'Y' and resid 122 through 127 Processing helix chain 'Y' and resid 130 through 146 removed outlier: 3.979A pdb=" N GLN Y 136 " --> pdb=" O GLU Y 132 " (cutoff:3.500A) Processing helix chain 'Y' and resid 169 through 184 removed outlier: 3.673A pdb=" N ARG Y 175 " --> pdb=" O ASP Y 171 " (cutoff:3.500A) Processing helix chain 'Y' and resid 186 through 201 removed outlier: 3.857A pdb=" N VAL Y 192 " --> pdb=" O LYS Y 188 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ILE Y 193 " --> pdb=" O ALA Y 189 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N VAL Y 194 " --> pdb=" O ARG Y 190 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N LEU Y 196 " --> pdb=" O VAL Y 192 " (cutoff:3.500A) removed outlier: 4.712A pdb=" N TYR Y 199 " --> pdb=" O GLU Y 195 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N GLU Y 200 " --> pdb=" O LEU Y 196 " (cutoff:3.500A) Processing helix chain 'Y' and resid 203 through 211 removed outlier: 3.571A pdb=" N LYS Y 211 " --> pdb=" O GLN Y 207 " (cutoff:3.500A) Processing helix chain 'Y' and resid 212 through 214 No H-bonds generated for 'chain 'Y' and resid 212 through 214' Processing helix chain 'Y' and resid 222 through 231 removed outlier: 3.652A pdb=" N GLU Y 226 " --> pdb=" O ASP Y 222 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N LYS Y 229 " --> pdb=" O SER Y 225 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N CYS Y 231 " --> pdb=" O TYR Y 227 " (cutoff:3.500A) Processing helix chain 'Z' and resid 29 through 44 removed outlier: 3.751A pdb=" N LEU Z 33 " --> pdb=" O SER Z 29 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N GLN Z 42 " --> pdb=" O GLU Z 38 " (cutoff:3.500A) Processing helix chain 'Z' and resid 47 through 59 Processing helix chain 'Z' and resid 64 through 74 removed outlier: 3.500A pdb=" N TRP Z 68 " --> pdb=" O ILE Z 64 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N GLU Z 69 " --> pdb=" O PRO Z 65 " (cutoff:3.500A) Processing helix chain 'Z' and resid 77 through 98 removed outlier: 3.908A pdb=" N LEU Z 82 " --> pdb=" O PRO Z 78 " (cutoff:3.500A) removed outlier: 4.275A pdb=" N GLN Z 83 " --> pdb=" O SER Z 79 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N ARG Z 97 " --> pdb=" O GLN Z 93 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N ARG Z 98 " --> pdb=" O GLU Z 94 " (cutoff:3.500A) Processing helix chain 'Z' and resid 109 through 114 removed outlier: 3.963A pdb=" N LEU Z 113 " --> pdb=" O ASP Z 109 " (cutoff:3.500A) Processing helix chain 'Z' and resid 122 through 127 Processing helix chain 'Z' and resid 130 through 146 removed outlier: 4.032A pdb=" N ALA Z 139 " --> pdb=" O GLU Z 135 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ILE Z 140 " --> pdb=" O GLN Z 136 " (cutoff:3.500A) Processing helix chain 'Z' and resid 168 through 183 removed outlier: 3.757A pdb=" N ARG Z 175 " --> pdb=" O ASP Z 171 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N LEU Z 176 " --> pdb=" O PHE Z 172 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N ASP Z 178 " --> pdb=" O ALA Z 174 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N GLN Z 181 " --> pdb=" O GLN Z 177 " (cutoff:3.500A) Processing helix chain 'Z' and resid 186 through 201 removed outlier: 3.625A pdb=" N VAL Z 192 " --> pdb=" O LYS Z 188 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ILE Z 193 " --> pdb=" O ALA Z 189 " (cutoff:3.500A) removed outlier: 4.496A pdb=" N TYR Z 199 " --> pdb=" O GLU Z 195 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N GLU Z 200 " --> pdb=" O LEU Z 196 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ASN Z 201 " --> pdb=" O MET Z 197 " (cutoff:3.500A) Processing helix chain 'Z' and resid 203 through 211 Processing helix chain 'Z' and resid 212 through 214 No H-bonds generated for 'chain 'Z' and resid 212 through 214' Processing helix chain 'Z' and resid 222 through 231 removed outlier: 3.695A pdb=" N GLU Z 226 " --> pdb=" O ASP Z 222 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N CYS Z 231 " --> pdb=" O TYR Z 227 " (cutoff:3.500A) Processing helix chain '0' and resid 29 through 44 removed outlier: 3.550A pdb=" N LEU 0 33 " --> pdb=" O SER 0 29 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N GLN 0 42 " --> pdb=" O GLU 0 38 " (cutoff:3.500A) Processing helix chain '0' and resid 47 through 59 removed outlier: 3.501A pdb=" N THR 0 52 " --> pdb=" O PRO 0 48 " (cutoff:3.500A) Processing helix chain '0' and resid 66 through 74 removed outlier: 3.524A pdb=" N ILE 0 70 " --> pdb=" O TYR 0 66 " (cutoff:3.500A) Processing helix chain '0' and resid 77 through 96 removed outlier: 3.800A pdb=" N LEU 0 82 " --> pdb=" O PRO 0 78 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N GLN 0 83 " --> pdb=" O SER 0 79 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N GLN 0 93 " --> pdb=" O ILE 0 89 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N GLU 0 94 " --> pdb=" O ASP 0 90 " (cutoff:3.500A) Processing helix chain '0' and resid 97 through 99 No H-bonds generated for 'chain '0' and resid 97 through 99' Processing helix chain '0' and resid 109 through 114 removed outlier: 4.158A pdb=" N LEU 0 113 " --> pdb=" O ASP 0 109 " (cutoff:3.500A) Processing helix chain '0' and resid 122 through 127 Processing helix chain '0' and resid 130 through 146 removed outlier: 3.680A pdb=" N ALA 0 139 " --> pdb=" O GLU 0 135 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N ILE 0 140 " --> pdb=" O GLN 0 136 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEU 0 142 " --> pdb=" O ARG 0 138 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N ARG 0 143 " --> pdb=" O ALA 0 139 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLU 0 146 " --> pdb=" O LEU 0 142 " (cutoff:3.500A) Processing helix chain '0' and resid 168 through 183 removed outlier: 3.539A pdb=" N PHE 0 172 " --> pdb=" O PRO 0 168 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N ARG 0 175 " --> pdb=" O ASP 0 171 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ASP 0 178 " --> pdb=" O ALA 0 174 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N GLN 0 181 " --> pdb=" O GLN 0 177 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N LYS 0 182 " --> pdb=" O ASP 0 178 " (cutoff:3.500A) Processing helix chain '0' and resid 186 through 195 removed outlier: 3.568A pdb=" N LYS 0 191 " --> pdb=" O GLU 0 187 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL 0 192 " --> pdb=" O LYS 0 188 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N ILE 0 193 " --> pdb=" O ALA 0 189 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N GLU 0 195 " --> pdb=" O LYS 0 191 " (cutoff:3.500A) Processing helix chain '0' and resid 196 through 201 removed outlier: 3.657A pdb=" N GLU 0 200 " --> pdb=" O LEU 0 196 " (cutoff:3.500A) Processing helix chain '0' and resid 203 through 211 removed outlier: 3.553A pdb=" N LYS 0 211 " --> pdb=" O GLN 0 207 " (cutoff:3.500A) Processing helix chain '0' and resid 212 through 214 No H-bonds generated for 'chain '0' and resid 212 through 214' Processing helix chain '0' and resid 222 through 231 removed outlier: 3.636A pdb=" N GLU 0 226 " --> pdb=" O ASP 0 222 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N ALA 0 230 " --> pdb=" O GLU 0 226 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N CYS 0 231 " --> pdb=" O TYR 0 227 " (cutoff:3.500A) Processing helix chain '1' and resid 29 through 43 removed outlier: 3.808A pdb=" N LYS 1 37 " --> pdb=" O LEU 1 33 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N GLU 1 38 " --> pdb=" O LYS 1 34 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N GLY 1 39 " --> pdb=" O ASP 1 35 " (cutoff:3.500A) Processing helix chain '1' and resid 47 through 61 removed outlier: 3.611A pdb=" N SER 1 56 " --> pdb=" O THR 1 52 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N HIS 1 61 " --> pdb=" O ILE 1 57 " (cutoff:3.500A) Processing helix chain '1' and resid 64 through 76 removed outlier: 3.676A pdb=" N TRP 1 68 " --> pdb=" O ILE 1 64 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU 1 69 " --> pdb=" O PRO 1 65 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N SER 1 74 " --> pdb=" O ILE 1 70 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N SER 1 75 " --> pdb=" O LEU 1 71 " (cutoff:3.500A) Processing helix chain '1' and resid 77 through 101 removed outlier: 3.751A pdb=" N LEU 1 82 " --> pdb=" O PRO 1 78 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N VAL 1 96 " --> pdb=" O VAL 1 92 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N ARG 1 97 " --> pdb=" O GLN 1 93 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N ARG 1 98 " --> pdb=" O GLU 1 94 " (cutoff:3.500A) Processing helix chain '1' and resid 122 through 127 Processing helix chain '1' and resid 130 through 147 removed outlier: 3.853A pdb=" N ALA 1 139 " --> pdb=" O GLU 1 135 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N ILE 1 140 " --> pdb=" O GLN 1 136 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N ARG 1 143 " --> pdb=" O ALA 1 139 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N LYS 1 147 " --> pdb=" O ARG 1 143 " (cutoff:3.500A) Processing helix chain '1' and resid 168 through 184 removed outlier: 3.541A pdb=" N PHE 1 172 " --> pdb=" O PRO 1 168 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLN 1 181 " --> pdb=" O GLN 1 177 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N LYS 1 182 " --> pdb=" O ASP 1 178 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N SER 1 183 " --> pdb=" O VAL 1 179 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ILE 1 184 " --> pdb=" O ALA 1 180 " (cutoff:3.500A) Processing helix chain '1' and resid 186 through 201 removed outlier: 3.583A pdb=" N VAL 1 194 " --> pdb=" O ARG 1 190 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LEU 1 196 " --> pdb=" O VAL 1 192 " (cutoff:3.500A) removed outlier: 4.497A pdb=" N TYR 1 199 " --> pdb=" O GLU 1 195 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N GLU 1 200 " --> pdb=" O LEU 1 196 " (cutoff:3.500A) Processing helix chain '1' and resid 203 through 208 Processing helix chain '1' and resid 210 through 214 removed outlier: 3.659A pdb=" N LEU 1 213 " --> pdb=" O ILE 1 210 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N LYS 1 214 " --> pdb=" O LYS 1 211 " (cutoff:3.500A) No H-bonds generated for 'chain '1' and resid 210 through 214' Processing helix chain '1' and resid 223 through 228 removed outlier: 4.002A pdb=" N TYR 1 227 " --> pdb=" O VAL 1 223 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N VAL 1 228 " --> pdb=" O ILE 1 224 " (cutoff:3.500A) No H-bonds generated for 'chain '1' and resid 223 through 228' Processing helix chain '1' and resid 229 through 232 removed outlier: 3.508A pdb=" N ASP 1 232 " --> pdb=" O LYS 1 229 " (cutoff:3.500A) No H-bonds generated for 'chain '1' and resid 229 through 232' Processing helix chain '2' and resid 29 through 44 removed outlier: 3.697A pdb=" N LYS 2 37 " --> pdb=" O LEU 2 33 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N GLY 2 39 " --> pdb=" O ASP 2 35 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N GLN 2 42 " --> pdb=" O GLU 2 38 " (cutoff:3.500A) Processing helix chain '2' and resid 47 through 61 removed outlier: 3.665A pdb=" N ASP 2 55 " --> pdb=" O ARG 2 51 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N SER 2 56 " --> pdb=" O THR 2 52 " (cutoff:3.500A) Processing helix chain '2' and resid 64 through 76 removed outlier: 3.536A pdb=" N TRP 2 68 " --> pdb=" O ILE 2 64 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N GLU 2 69 " --> pdb=" O PRO 2 65 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N LEU 2 76 " --> pdb=" O ALA 2 72 " (cutoff:3.500A) Processing helix chain '2' and resid 77 through 101 removed outlier: 3.889A pdb=" N LEU 2 82 " --> pdb=" O PRO 2 78 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N GLN 2 83 " --> pdb=" O SER 2 79 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N GLU 2 94 " --> pdb=" O ASP 2 90 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N ALA 2 101 " --> pdb=" O ARG 2 97 " (cutoff:3.500A) Processing helix chain '2' and resid 122 through 127 Processing helix chain '2' and resid 130 through 147 removed outlier: 3.725A pdb=" N GLN 2 136 " --> pdb=" O GLU 2 132 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N ALA 2 139 " --> pdb=" O GLU 2 135 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N LYS 2 147 " --> pdb=" O ARG 2 143 " (cutoff:3.500A) Processing helix chain '2' and resid 168 through 184 removed outlier: 3.746A pdb=" N PHE 2 172 " --> pdb=" O PRO 2 168 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ALA 2 180 " --> pdb=" O LEU 2 176 " (cutoff:3.500A) Processing helix chain '2' and resid 186 through 201 removed outlier: 3.504A pdb=" N VAL 2 194 " --> pdb=" O ARG 2 190 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N GLU 2 195 " --> pdb=" O LYS 2 191 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N LEU 2 196 " --> pdb=" O VAL 2 192 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N TYR 2 199 " --> pdb=" O GLU 2 195 " (cutoff:3.500A) Processing helix chain '2' and resid 222 through 231 removed outlier: 3.658A pdb=" N GLU 2 226 " --> pdb=" O ASP 2 222 " (cutoff:3.500A) Processing helix chain '3' and resid 29 through 43 removed outlier: 3.601A pdb=" N ASP 3 35 " --> pdb=" O LYS 3 31 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N MET 3 36 " --> pdb=" O MET 3 32 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N LYS 3 37 " --> pdb=" O LEU 3 33 " (cutoff:3.500A) Processing helix chain '3' and resid 47 through 61 removed outlier: 3.536A pdb=" N THR 3 52 " --> pdb=" O PRO 3 48 " (cutoff:3.500A) Processing helix chain '3' and resid 64 through 74 removed outlier: 3.531A pdb=" N TRP 3 68 " --> pdb=" O ILE 3 64 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N GLU 3 69 " --> pdb=" O PRO 3 65 " (cutoff:3.500A) Processing helix chain '3' and resid 77 through 98 removed outlier: 4.073A pdb=" N LEU 3 82 " --> pdb=" O PRO 3 78 " (cutoff:3.500A) removed outlier: 4.458A pdb=" N GLN 3 83 " --> pdb=" O SER 3 79 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ARG 3 98 " --> pdb=" O GLU 3 94 " (cutoff:3.500A) Processing helix chain '3' and resid 122 through 127 Processing helix chain '3' and resid 130 through 146 removed outlier: 3.650A pdb=" N GLU 3 146 " --> pdb=" O LEU 3 142 " (cutoff:3.500A) Processing helix chain '3' and resid 168 through 183 Processing helix chain '3' and resid 186 through 201 removed outlier: 4.021A pdb=" N VAL 3 192 " --> pdb=" O LYS 3 188 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N VAL 3 194 " --> pdb=" O ARG 3 190 " (cutoff:3.500A) removed outlier: 5.354A pdb=" N GLU 3 195 " --> pdb=" O LYS 3 191 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N TYR 3 199 " --> pdb=" O GLU 3 195 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N GLU 3 200 " --> pdb=" O LEU 3 196 " (cutoff:3.500A) Processing helix chain '3' and resid 203 through 211 Processing helix chain '3' and resid 212 through 214 No H-bonds generated for 'chain '3' and resid 212 through 214' Processing helix chain '3' and resid 222 through 230 removed outlier: 3.814A pdb=" N GLU 3 226 " --> pdb=" O ASP 3 222 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ALA 3 230 " --> pdb=" O GLU 3 226 " (cutoff:3.500A) Processing helix chain '4' and resid 30 through 44 removed outlier: 3.732A pdb=" N MET 4 36 " --> pdb=" O MET 4 32 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N GLN 4 42 " --> pdb=" O GLU 4 38 " (cutoff:3.500A) Processing helix chain '4' and resid 47 through 60 removed outlier: 3.557A pdb=" N THR 4 52 " --> pdb=" O PRO 4 48 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLY 4 60 " --> pdb=" O SER 4 56 " (cutoff:3.500A) Processing helix chain '4' and resid 64 through 74 removed outlier: 3.764A pdb=" N GLU 4 69 " --> pdb=" O PRO 4 65 " (cutoff:3.500A) Processing helix chain '4' and resid 77 through 93 removed outlier: 3.898A pdb=" N LEU 4 82 " --> pdb=" O PRO 4 78 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N GLN 4 83 " --> pdb=" O SER 4 79 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N THR 4 86 " --> pdb=" O LEU 4 82 " (cutoff:3.500A) Processing helix chain '4' and resid 95 through 99 Processing helix chain '4' and resid 109 through 114 removed outlier: 3.922A pdb=" N LEU 4 113 " --> pdb=" O ASP 4 109 " (cutoff:3.500A) Processing helix chain '4' and resid 122 through 127 Processing helix chain '4' and resid 130 through 145 removed outlier: 3.742A pdb=" N ARG 4 143 " --> pdb=" O ALA 4 139 " (cutoff:3.500A) Processing helix chain '4' and resid 146 through 148 No H-bonds generated for 'chain '4' and resid 146 through 148' Processing helix chain '4' and resid 168 through 184 removed outlier: 3.621A pdb=" N PHE 4 172 " --> pdb=" O PRO 4 168 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N ARG 4 175 " --> pdb=" O ASP 4 171 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N LYS 4 182 " --> pdb=" O ASP 4 178 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ILE 4 184 " --> pdb=" O ALA 4 180 " (cutoff:3.500A) Processing helix chain '4' and resid 186 through 201 removed outlier: 4.006A pdb=" N VAL 4 192 " --> pdb=" O LYS 4 188 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ILE 4 193 " --> pdb=" O ALA 4 189 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N VAL 4 194 " --> pdb=" O ARG 4 190 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N GLU 4 195 " --> pdb=" O LYS 4 191 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N LEU 4 196 " --> pdb=" O VAL 4 192 " (cutoff:3.500A) removed outlier: 4.380A pdb=" N TYR 4 199 " --> pdb=" O GLU 4 195 " (cutoff:3.500A) Processing helix chain '4' and resid 203 through 211 removed outlier: 3.743A pdb=" N ALA 4 209 " --> pdb=" O GLU 4 205 " (cutoff:3.500A) Processing helix chain '4' and resid 212 through 214 No H-bonds generated for 'chain '4' and resid 212 through 214' Processing helix chain '4' and resid 222 through 230 removed outlier: 3.538A pdb=" N GLU 4 226 " --> pdb=" O ASP 4 222 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL 4 228 " --> pdb=" O ILE 4 224 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N ALA 4 230 " --> pdb=" O GLU 4 226 " (cutoff:3.500A) Processing helix chain '5' and resid 29 through 43 removed outlier: 3.502A pdb=" N LEU 5 33 " --> pdb=" O SER 5 29 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N GLN 5 42 " --> pdb=" O GLU 5 38 " (cutoff:3.500A) Processing helix chain '5' and resid 47 through 60 removed outlier: 3.621A pdb=" N THR 5 52 " --> pdb=" O PRO 5 48 " (cutoff:3.500A) Processing helix chain '5' and resid 64 through 74 Processing helix chain '5' and resid 77 through 101 removed outlier: 4.088A pdb=" N LEU 5 82 " --> pdb=" O PRO 5 78 " (cutoff:3.500A) removed outlier: 4.452A pdb=" N GLN 5 83 " --> pdb=" O SER 5 79 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N GLU 5 94 " --> pdb=" O ASP 5 90 " (cutoff:3.500A) Processing helix chain '5' and resid 109 through 115 removed outlier: 3.918A pdb=" N LEU 5 113 " --> pdb=" O ASP 5 109 " (cutoff:3.500A) Processing helix chain '5' and resid 122 through 127 Processing helix chain '5' and resid 130 through 145 removed outlier: 3.795A pdb=" N ARG 5 143 " --> pdb=" O ALA 5 139 " (cutoff:3.500A) Processing helix chain '5' and resid 146 through 148 No H-bonds generated for 'chain '5' and resid 146 through 148' Processing helix chain '5' and resid 157 through 161 removed outlier: 3.816A pdb=" N VAL 5 161 " --> pdb=" O PHE 5 158 " (cutoff:3.500A) Processing helix chain '5' and resid 168 through 183 removed outlier: 3.607A pdb=" N PHE 5 172 " --> pdb=" O PRO 5 168 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N GLN 5 181 " --> pdb=" O GLN 5 177 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N LYS 5 182 " --> pdb=" O ASP 5 178 " (cutoff:3.500A) Processing helix chain '5' and resid 186 through 201 removed outlier: 3.587A pdb=" N ILE 5 193 " --> pdb=" O ALA 5 189 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N VAL 5 194 " --> pdb=" O ARG 5 190 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N GLU 5 195 " --> pdb=" O LYS 5 191 " (cutoff:3.500A) removed outlier: 4.192A pdb=" N LEU 5 196 " --> pdb=" O VAL 5 192 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N TYR 5 199 " --> pdb=" O GLU 5 195 " (cutoff:3.500A) Processing helix chain '5' and resid 203 through 211 Processing helix chain '5' and resid 212 through 214 No H-bonds generated for 'chain '5' and resid 212 through 214' Processing helix chain '5' and resid 222 through 230 removed outlier: 3.619A pdb=" N GLU 5 226 " --> pdb=" O ASP 5 222 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N ALA 5 230 " --> pdb=" O GLU 5 226 " (cutoff:3.500A) Processing helix chain '6' and resid 29 through 43 removed outlier: 3.650A pdb=" N LEU 6 33 " --> pdb=" O SER 6 29 " (cutoff:3.500A) Processing helix chain '6' and resid 47 through 60 removed outlier: 3.648A pdb=" N THR 6 52 " --> pdb=" O PRO 6 48 " (cutoff:3.500A) Processing helix chain '6' and resid 64 through 76 removed outlier: 3.699A pdb=" N GLU 6 69 " --> pdb=" O PRO 6 65 " (cutoff:3.500A) Processing helix chain '6' and resid 77 through 101 removed outlier: 3.628A pdb=" N LEU 6 82 " --> pdb=" O PRO 6 78 " (cutoff:3.500A) removed outlier: 4.176A pdb=" N ARG 6 97 " --> pdb=" O GLN 6 93 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ARG 6 98 " --> pdb=" O GLU 6 94 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ARG 6 100 " --> pdb=" O VAL 6 96 " (cutoff:3.500A) Processing helix chain '6' and resid 109 through 114 Processing helix chain '6' and resid 122 through 127 Processing helix chain '6' and resid 130 through 146 removed outlier: 3.534A pdb=" N LEU 6 142 " --> pdb=" O ARG 6 138 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N ARG 6 143 " --> pdb=" O ALA 6 139 " (cutoff:3.500A) Processing helix chain '6' and resid 169 through 183 removed outlier: 3.815A pdb=" N ARG 6 175 " --> pdb=" O ASP 6 171 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N ASP 6 178 " --> pdb=" O ALA 6 174 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N GLN 6 181 " --> pdb=" O GLN 6 177 " (cutoff:3.500A) Processing helix chain '6' and resid 187 through 201 removed outlier: 4.106A pdb=" N LYS 6 191 " --> pdb=" O GLU 6 187 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N VAL 6 192 " --> pdb=" O LYS 6 188 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ILE 6 193 " --> pdb=" O ALA 6 189 " (cutoff:3.500A) removed outlier: 4.300A pdb=" N LEU 6 196 " --> pdb=" O VAL 6 192 " (cutoff:3.500A) removed outlier: 4.343A pdb=" N TYR 6 199 " --> pdb=" O GLU 6 195 " (cutoff:3.500A) Processing helix chain '6' and resid 203 through 211 removed outlier: 3.558A pdb=" N LYS 6 211 " --> pdb=" O GLN 6 207 " (cutoff:3.500A) Processing helix chain '6' and resid 212 through 214 No H-bonds generated for 'chain '6' and resid 212 through 214' Processing helix chain '6' and resid 222 through 231 Processing helix chain '7' and resid 29 through 43 removed outlier: 3.989A pdb=" N LEU 7 33 " --> pdb=" O SER 7 29 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N LYS 7 34 " --> pdb=" O ILE 7 30 " (cutoff:3.500A) Processing helix chain '7' and resid 47 through 60 removed outlier: 3.627A pdb=" N THR 7 52 " --> pdb=" O PRO 7 48 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N GLY 7 60 " --> pdb=" O SER 7 56 " (cutoff:3.500A) Processing helix chain '7' and resid 64 through 74 Processing helix chain '7' and resid 77 through 97 removed outlier: 4.107A pdb=" N LEU 7 82 " --> pdb=" O PRO 7 78 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N GLN 7 83 " --> pdb=" O SER 7 79 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N ARG 7 97 " --> pdb=" O GLN 7 93 " (cutoff:3.500A) Processing helix chain '7' and resid 109 through 114 removed outlier: 4.113A pdb=" N LEU 7 113 " --> pdb=" O ASP 7 109 " (cutoff:3.500A) Processing helix chain '7' and resid 122 through 127 Processing helix chain '7' and resid 130 through 146 removed outlier: 3.978A pdb=" N GLN 7 136 " --> pdb=" O GLU 7 132 " (cutoff:3.500A) Processing helix chain '7' and resid 169 through 184 removed outlier: 3.673A pdb=" N ARG 7 175 " --> pdb=" O ASP 7 171 " (cutoff:3.500A) Processing helix chain '7' and resid 186 through 201 removed outlier: 3.857A pdb=" N VAL 7 192 " --> pdb=" O LYS 7 188 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N ILE 7 193 " --> pdb=" O ALA 7 189 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N VAL 7 194 " --> pdb=" O ARG 7 190 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N LEU 7 196 " --> pdb=" O VAL 7 192 " (cutoff:3.500A) removed outlier: 4.712A pdb=" N TYR 7 199 " --> pdb=" O GLU 7 195 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N GLU 7 200 " --> pdb=" O LEU 7 196 " (cutoff:3.500A) Processing helix chain '7' and resid 203 through 211 removed outlier: 3.572A pdb=" N LYS 7 211 " --> pdb=" O GLN 7 207 " (cutoff:3.500A) Processing helix chain '7' and resid 212 through 214 No H-bonds generated for 'chain '7' and resid 212 through 214' Processing helix chain '7' and resid 222 through 231 removed outlier: 3.652A pdb=" N GLU 7 226 " --> pdb=" O ASP 7 222 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N LYS 7 229 " --> pdb=" O SER 7 225 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N CYS 7 231 " --> pdb=" O TYR 7 227 " (cutoff:3.500A) Processing helix chain '8' and resid 29 through 44 removed outlier: 3.750A pdb=" N LEU 8 33 " --> pdb=" O SER 8 29 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N GLN 8 42 " --> pdb=" O GLU 8 38 " (cutoff:3.500A) Processing helix chain '8' and resid 47 through 59 Processing helix chain '8' and resid 64 through 74 removed outlier: 3.501A pdb=" N TRP 8 68 " --> pdb=" O ILE 8 64 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N GLU 8 69 " --> pdb=" O PRO 8 65 " (cutoff:3.500A) Processing helix chain '8' and resid 77 through 98 removed outlier: 3.908A pdb=" N LEU 8 82 " --> pdb=" O PRO 8 78 " (cutoff:3.500A) removed outlier: 4.275A pdb=" N GLN 8 83 " --> pdb=" O SER 8 79 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ARG 8 97 " --> pdb=" O GLN 8 93 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N ARG 8 98 " --> pdb=" O GLU 8 94 " (cutoff:3.500A) Processing helix chain '8' and resid 109 through 114 removed outlier: 3.963A pdb=" N LEU 8 113 " --> pdb=" O ASP 8 109 " (cutoff:3.500A) Processing helix chain '8' and resid 122 through 127 Processing helix chain '8' and resid 130 through 146 removed outlier: 4.031A pdb=" N ALA 8 139 " --> pdb=" O GLU 8 135 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ILE 8 140 " --> pdb=" O GLN 8 136 " (cutoff:3.500A) Processing helix chain '8' and resid 168 through 183 removed outlier: 3.755A pdb=" N ARG 8 175 " --> pdb=" O ASP 8 171 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N LEU 8 176 " --> pdb=" O PHE 8 172 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N ASP 8 178 " --> pdb=" O ALA 8 174 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N GLN 8 181 " --> pdb=" O GLN 8 177 " (cutoff:3.500A) Processing helix chain '8' and resid 186 through 201 removed outlier: 3.625A pdb=" N VAL 8 192 " --> pdb=" O LYS 8 188 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ILE 8 193 " --> pdb=" O ALA 8 189 " (cutoff:3.500A) removed outlier: 4.496A pdb=" N TYR 8 199 " --> pdb=" O GLU 8 195 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N GLU 8 200 " --> pdb=" O LEU 8 196 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ASN 8 201 " --> pdb=" O MET 8 197 " (cutoff:3.500A) Processing helix chain '8' and resid 203 through 211 Processing helix chain '8' and resid 212 through 214 No H-bonds generated for 'chain '8' and resid 212 through 214' Processing helix chain '8' and resid 222 through 231 removed outlier: 3.694A pdb=" N GLU 8 226 " --> pdb=" O ASP 8 222 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N CYS 8 231 " --> pdb=" O TYR 8 227 " (cutoff:3.500A) Processing helix chain '9' and resid 29 through 44 removed outlier: 3.549A pdb=" N LEU 9 33 " --> pdb=" O SER 9 29 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N GLN 9 42 " --> pdb=" O GLU 9 38 " (cutoff:3.500A) Processing helix chain '9' and resid 47 through 59 removed outlier: 3.501A pdb=" N THR 9 52 " --> pdb=" O PRO 9 48 " (cutoff:3.500A) Processing helix chain '9' and resid 66 through 74 removed outlier: 3.523A pdb=" N ILE 9 70 " --> pdb=" O TYR 9 66 " (cutoff:3.500A) Processing helix chain '9' and resid 77 through 96 removed outlier: 3.801A pdb=" N LEU 9 82 " --> pdb=" O PRO 9 78 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N GLN 9 83 " --> pdb=" O SER 9 79 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLN 9 93 " --> pdb=" O ILE 9 89 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N GLU 9 94 " --> pdb=" O ASP 9 90 " (cutoff:3.500A) Processing helix chain '9' and resid 97 through 99 No H-bonds generated for 'chain '9' and resid 97 through 99' Processing helix chain '9' and resid 109 through 114 removed outlier: 4.158A pdb=" N LEU 9 113 " --> pdb=" O ASP 9 109 " (cutoff:3.500A) Processing helix chain '9' and resid 122 through 127 Processing helix chain '9' and resid 130 through 146 removed outlier: 3.679A pdb=" N ALA 9 139 " --> pdb=" O GLU 9 135 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N ILE 9 140 " --> pdb=" O GLN 9 136 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEU 9 142 " --> pdb=" O ARG 9 138 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N ARG 9 143 " --> pdb=" O ALA 9 139 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N GLU 9 146 " --> pdb=" O LEU 9 142 " (cutoff:3.500A) Processing helix chain '9' and resid 168 through 183 removed outlier: 3.539A pdb=" N PHE 9 172 " --> pdb=" O PRO 9 168 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N ARG 9 175 " --> pdb=" O ASP 9 171 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N ASP 9 178 " --> pdb=" O ALA 9 174 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N GLN 9 181 " --> pdb=" O GLN 9 177 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N LYS 9 182 " --> pdb=" O ASP 9 178 " (cutoff:3.500A) Processing helix chain '9' and resid 186 through 195 removed outlier: 3.567A pdb=" N LYS 9 191 " --> pdb=" O GLU 9 187 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N VAL 9 192 " --> pdb=" O LYS 9 188 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N ILE 9 193 " --> pdb=" O ALA 9 189 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N GLU 9 195 " --> pdb=" O LYS 9 191 " (cutoff:3.500A) Processing helix chain '9' and resid 196 through 201 removed outlier: 3.657A pdb=" N GLU 9 200 " --> pdb=" O LEU 9 196 " (cutoff:3.500A) Processing helix chain '9' and resid 203 through 211 removed outlier: 3.553A pdb=" N LYS 9 211 " --> pdb=" O GLN 9 207 " (cutoff:3.500A) Processing helix chain '9' and resid 212 through 214 No H-bonds generated for 'chain '9' and resid 212 through 214' Processing helix chain '9' and resid 222 through 231 removed outlier: 3.637A pdb=" N GLU 9 226 " --> pdb=" O ASP 9 222 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N ALA 9 230 " --> pdb=" O GLU 9 226 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N CYS 9 231 " --> pdb=" O TYR 9 227 " (cutoff:3.500A) Processing helix chain 'a' and resid 29 through 43 removed outlier: 3.808A pdb=" N LYS a 37 " --> pdb=" O LEU a 33 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N GLU a 38 " --> pdb=" O LYS a 34 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N GLY a 39 " --> pdb=" O ASP a 35 " (cutoff:3.500A) Processing helix chain 'a' and resid 47 through 61 removed outlier: 3.611A pdb=" N SER a 56 " --> pdb=" O THR a 52 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N HIS a 61 " --> pdb=" O ILE a 57 " (cutoff:3.500A) Processing helix chain 'a' and resid 64 through 76 removed outlier: 3.676A pdb=" N TRP a 68 " --> pdb=" O ILE a 64 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N GLU a 69 " --> pdb=" O PRO a 65 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N SER a 74 " --> pdb=" O ILE a 70 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N SER a 75 " --> pdb=" O LEU a 71 " (cutoff:3.500A) Processing helix chain 'a' and resid 77 through 101 removed outlier: 3.750A pdb=" N LEU a 82 " --> pdb=" O PRO a 78 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N VAL a 96 " --> pdb=" O VAL a 92 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N ARG a 97 " --> pdb=" O GLN a 93 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N ARG a 98 " --> pdb=" O GLU a 94 " (cutoff:3.500A) Processing helix chain 'a' and resid 122 through 127 Processing helix chain 'a' and resid 130 through 147 removed outlier: 3.853A pdb=" N ALA a 139 " --> pdb=" O GLU a 135 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N ILE a 140 " --> pdb=" O GLN a 136 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N ARG a 143 " --> pdb=" O ALA a 139 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N LYS a 147 " --> pdb=" O ARG a 143 " (cutoff:3.500A) Processing helix chain 'a' and resid 168 through 184 removed outlier: 3.541A pdb=" N PHE a 172 " --> pdb=" O PRO a 168 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLN a 181 " --> pdb=" O GLN a 177 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N LYS a 182 " --> pdb=" O ASP a 178 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N SER a 183 " --> pdb=" O VAL a 179 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N ILE a 184 " --> pdb=" O ALA a 180 " (cutoff:3.500A) Processing helix chain 'a' and resid 186 through 201 removed outlier: 3.583A pdb=" N VAL a 194 " --> pdb=" O ARG a 190 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LEU a 196 " --> pdb=" O VAL a 192 " (cutoff:3.500A) removed outlier: 4.498A pdb=" N TYR a 199 " --> pdb=" O GLU a 195 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N GLU a 200 " --> pdb=" O LEU a 196 " (cutoff:3.500A) Processing helix chain 'a' and resid 203 through 208 Processing helix chain 'a' and resid 210 through 214 removed outlier: 3.658A pdb=" N LEU a 213 " --> pdb=" O ILE a 210 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N LYS a 214 " --> pdb=" O LYS a 211 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 210 through 214' Processing helix chain 'a' and resid 223 through 228 removed outlier: 4.002A pdb=" N TYR a 227 " --> pdb=" O VAL a 223 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N VAL a 228 " --> pdb=" O ILE a 224 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 223 through 228' Processing helix chain 'a' and resid 229 through 232 removed outlier: 3.509A pdb=" N ASP a 232 " --> pdb=" O LYS a 229 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 229 through 232' Processing helix chain 'b' and resid 29 through 44 removed outlier: 3.697A pdb=" N LYS b 37 " --> pdb=" O LEU b 33 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N GLY b 39 " --> pdb=" O ASP b 35 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N GLN b 42 " --> pdb=" O GLU b 38 " (cutoff:3.500A) Processing helix chain 'b' and resid 47 through 61 removed outlier: 3.665A pdb=" N ASP b 55 " --> pdb=" O ARG b 51 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N SER b 56 " --> pdb=" O THR b 52 " (cutoff:3.500A) Processing helix chain 'b' and resid 64 through 76 removed outlier: 3.536A pdb=" N TRP b 68 " --> pdb=" O ILE b 64 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N GLU b 69 " --> pdb=" O PRO b 65 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N LEU b 76 " --> pdb=" O ALA b 72 " (cutoff:3.500A) Processing helix chain 'b' and resid 77 through 101 removed outlier: 3.890A pdb=" N LEU b 82 " --> pdb=" O PRO b 78 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N GLN b 83 " --> pdb=" O SER b 79 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N GLU b 94 " --> pdb=" O ASP b 90 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N ALA b 101 " --> pdb=" O ARG b 97 " (cutoff:3.500A) Processing helix chain 'b' and resid 122 through 127 Processing helix chain 'b' and resid 130 through 147 removed outlier: 3.724A pdb=" N GLN b 136 " --> pdb=" O GLU b 132 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N ALA b 139 " --> pdb=" O GLU b 135 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N LYS b 147 " --> pdb=" O ARG b 143 " (cutoff:3.500A) Processing helix chain 'b' and resid 168 through 184 removed outlier: 3.746A pdb=" N PHE b 172 " --> pdb=" O PRO b 168 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N ALA b 180 " --> pdb=" O LEU b 176 " (cutoff:3.500A) Processing helix chain 'b' and resid 186 through 201 removed outlier: 3.504A pdb=" N VAL b 194 " --> pdb=" O ARG b 190 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N GLU b 195 " --> pdb=" O LYS b 191 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N LEU b 196 " --> pdb=" O VAL b 192 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N TYR b 199 " --> pdb=" O GLU b 195 " (cutoff:3.500A) Processing helix chain 'b' and resid 222 through 231 removed outlier: 3.658A pdb=" N GLU b 226 " --> pdb=" O ASP b 222 " (cutoff:3.500A) Processing helix chain 'c' and resid 29 through 43 removed outlier: 3.601A pdb=" N ASP c 35 " --> pdb=" O LYS c 31 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N MET c 36 " --> pdb=" O MET c 32 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N LYS c 37 " --> pdb=" O LEU c 33 " (cutoff:3.500A) Processing helix chain 'c' and resid 47 through 61 removed outlier: 3.536A pdb=" N THR c 52 " --> pdb=" O PRO c 48 " (cutoff:3.500A) Processing helix chain 'c' and resid 64 through 74 removed outlier: 3.531A pdb=" N TRP c 68 " --> pdb=" O ILE c 64 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N GLU c 69 " --> pdb=" O PRO c 65 " (cutoff:3.500A) Processing helix chain 'c' and resid 77 through 98 removed outlier: 4.074A pdb=" N LEU c 82 " --> pdb=" O PRO c 78 " (cutoff:3.500A) removed outlier: 4.458A pdb=" N GLN c 83 " --> pdb=" O SER c 79 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ARG c 98 " --> pdb=" O GLU c 94 " (cutoff:3.500A) Processing helix chain 'c' and resid 122 through 127 Processing helix chain 'c' and resid 130 through 146 removed outlier: 3.651A pdb=" N GLU c 146 " --> pdb=" O LEU c 142 " (cutoff:3.500A) Processing helix chain 'c' and resid 168 through 183 Processing helix chain 'c' and resid 186 through 201 removed outlier: 4.022A pdb=" N VAL c 192 " --> pdb=" O LYS c 188 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N VAL c 194 " --> pdb=" O ARG c 190 " (cutoff:3.500A) removed outlier: 5.355A pdb=" N GLU c 195 " --> pdb=" O LYS c 191 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N TYR c 199 " --> pdb=" O GLU c 195 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N GLU c 200 " --> pdb=" O LEU c 196 " (cutoff:3.500A) Processing helix chain 'c' and resid 203 through 211 Processing helix chain 'c' and resid 212 through 214 No H-bonds generated for 'chain 'c' and resid 212 through 214' Processing helix chain 'c' and resid 222 through 230 removed outlier: 3.814A pdb=" N GLU c 226 " --> pdb=" O ASP c 222 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ALA c 230 " --> pdb=" O GLU c 226 " (cutoff:3.500A) Processing helix chain 'd' and resid 30 through 44 removed outlier: 3.733A pdb=" N MET d 36 " --> pdb=" O MET d 32 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N GLN d 42 " --> pdb=" O GLU d 38 " (cutoff:3.500A) Processing helix chain 'd' and resid 47 through 60 removed outlier: 3.558A pdb=" N THR d 52 " --> pdb=" O PRO d 48 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLY d 60 " --> pdb=" O SER d 56 " (cutoff:3.500A) Processing helix chain 'd' and resid 64 through 74 removed outlier: 3.762A pdb=" N GLU d 69 " --> pdb=" O PRO d 65 " (cutoff:3.500A) Processing helix chain 'd' and resid 77 through 93 removed outlier: 3.896A pdb=" N LEU d 82 " --> pdb=" O PRO d 78 " (cutoff:3.500A) removed outlier: 4.391A pdb=" N GLN d 83 " --> pdb=" O SER d 79 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N THR d 86 " --> pdb=" O LEU d 82 " (cutoff:3.500A) Processing helix chain 'd' and resid 95 through 99 Processing helix chain 'd' and resid 109 through 114 removed outlier: 3.922A pdb=" N LEU d 113 " --> pdb=" O ASP d 109 " (cutoff:3.500A) Processing helix chain 'd' and resid 122 through 127 Processing helix chain 'd' and resid 130 through 145 removed outlier: 3.742A pdb=" N ARG d 143 " --> pdb=" O ALA d 139 " (cutoff:3.500A) Processing helix chain 'd' and resid 146 through 148 No H-bonds generated for 'chain 'd' and resid 146 through 148' Processing helix chain 'd' and resid 168 through 184 removed outlier: 3.621A pdb=" N PHE d 172 " --> pdb=" O PRO d 168 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N ARG d 175 " --> pdb=" O ASP d 171 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N LYS d 182 " --> pdb=" O ASP d 178 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N ILE d 184 " --> pdb=" O ALA d 180 " (cutoff:3.500A) Processing helix chain 'd' and resid 186 through 201 removed outlier: 4.006A pdb=" N VAL d 192 " --> pdb=" O LYS d 188 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ILE d 193 " --> pdb=" O ALA d 189 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N VAL d 194 " --> pdb=" O ARG d 190 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N GLU d 195 " --> pdb=" O LYS d 191 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N LEU d 196 " --> pdb=" O VAL d 192 " (cutoff:3.500A) removed outlier: 4.380A pdb=" N TYR d 199 " --> pdb=" O GLU d 195 " (cutoff:3.500A) Processing helix chain 'd' and resid 203 through 211 removed outlier: 3.744A pdb=" N ALA d 209 " --> pdb=" O GLU d 205 " (cutoff:3.500A) Processing helix chain 'd' and resid 212 through 214 No H-bonds generated for 'chain 'd' and resid 212 through 214' Processing helix chain 'd' and resid 222 through 230 removed outlier: 3.538A pdb=" N GLU d 226 " --> pdb=" O ASP d 222 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL d 228 " --> pdb=" O ILE d 224 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N ALA d 230 " --> pdb=" O GLU d 226 " (cutoff:3.500A) Processing helix chain 'e' and resid 29 through 43 removed outlier: 3.501A pdb=" N LEU e 33 " --> pdb=" O SER e 29 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N GLN e 42 " --> pdb=" O GLU e 38 " (cutoff:3.500A) Processing helix chain 'e' and resid 47 through 60 removed outlier: 3.621A pdb=" N THR e 52 " --> pdb=" O PRO e 48 " (cutoff:3.500A) Processing helix chain 'e' and resid 64 through 74 Processing helix chain 'e' and resid 77 through 101 removed outlier: 4.088A pdb=" N LEU e 82 " --> pdb=" O PRO e 78 " (cutoff:3.500A) removed outlier: 4.453A pdb=" N GLN e 83 " --> pdb=" O SER e 79 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N GLU e 94 " --> pdb=" O ASP e 90 " (cutoff:3.500A) Processing helix chain 'e' and resid 109 through 115 removed outlier: 3.918A pdb=" N LEU e 113 " --> pdb=" O ASP e 109 " (cutoff:3.500A) Processing helix chain 'e' and resid 122 through 127 Processing helix chain 'e' and resid 130 through 145 removed outlier: 3.795A pdb=" N ARG e 143 " --> pdb=" O ALA e 139 " (cutoff:3.500A) Processing helix chain 'e' and resid 146 through 148 No H-bonds generated for 'chain 'e' and resid 146 through 148' Processing helix chain 'e' and resid 157 through 161 removed outlier: 3.815A pdb=" N VAL e 161 " --> pdb=" O PHE e 158 " (cutoff:3.500A) Processing helix chain 'e' and resid 168 through 183 removed outlier: 3.607A pdb=" N PHE e 172 " --> pdb=" O PRO e 168 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N GLN e 181 " --> pdb=" O GLN e 177 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N LYS e 182 " --> pdb=" O ASP e 178 " (cutoff:3.500A) Processing helix chain 'e' and resid 186 through 201 removed outlier: 3.587A pdb=" N ILE e 193 " --> pdb=" O ALA e 189 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N VAL e 194 " --> pdb=" O ARG e 190 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N GLU e 195 " --> pdb=" O LYS e 191 " (cutoff:3.500A) removed outlier: 4.191A pdb=" N LEU e 196 " --> pdb=" O VAL e 192 " (cutoff:3.500A) removed outlier: 4.210A pdb=" N TYR e 199 " --> pdb=" O GLU e 195 " (cutoff:3.500A) Processing helix chain 'e' and resid 203 through 211 Processing helix chain 'e' and resid 212 through 214 No H-bonds generated for 'chain 'e' and resid 212 through 214' Processing helix chain 'e' and resid 222 through 230 removed outlier: 3.617A pdb=" N GLU e 226 " --> pdb=" O ASP e 222 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N ALA e 230 " --> pdb=" O GLU e 226 " (cutoff:3.500A) Processing helix chain 'f' and resid 29 through 43 removed outlier: 3.651A pdb=" N LEU f 33 " --> pdb=" O SER f 29 " (cutoff:3.500A) Processing helix chain 'f' and resid 47 through 60 removed outlier: 3.647A pdb=" N THR f 52 " --> pdb=" O PRO f 48 " (cutoff:3.500A) Processing helix chain 'f' and resid 64 through 76 removed outlier: 3.700A pdb=" N GLU f 69 " --> pdb=" O PRO f 65 " (cutoff:3.500A) Processing helix chain 'f' and resid 77 through 101 removed outlier: 3.629A pdb=" N LEU f 82 " --> pdb=" O PRO f 78 " (cutoff:3.500A) removed outlier: 4.176A pdb=" N ARG f 97 " --> pdb=" O GLN f 93 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ARG f 98 " --> pdb=" O GLU f 94 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ARG f 100 " --> pdb=" O VAL f 96 " (cutoff:3.500A) Processing helix chain 'f' and resid 109 through 114 Processing helix chain 'f' and resid 122 through 127 Processing helix chain 'f' and resid 130 through 146 removed outlier: 3.534A pdb=" N LEU f 142 " --> pdb=" O ARG f 138 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N ARG f 143 " --> pdb=" O ALA f 139 " (cutoff:3.500A) Processing helix chain 'f' and resid 169 through 183 removed outlier: 3.815A pdb=" N ARG f 175 " --> pdb=" O ASP f 171 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N ASP f 178 " --> pdb=" O ALA f 174 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N GLN f 181 " --> pdb=" O GLN f 177 " (cutoff:3.500A) Processing helix chain 'f' and resid 187 through 201 removed outlier: 4.106A pdb=" N LYS f 191 " --> pdb=" O GLU f 187 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N VAL f 192 " --> pdb=" O LYS f 188 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N ILE f 193 " --> pdb=" O ALA f 189 " (cutoff:3.500A) removed outlier: 4.300A pdb=" N LEU f 196 " --> pdb=" O VAL f 192 " (cutoff:3.500A) removed outlier: 4.343A pdb=" N TYR f 199 " --> pdb=" O GLU f 195 " (cutoff:3.500A) Processing helix chain 'f' and resid 203 through 211 removed outlier: 3.558A pdb=" N LYS f 211 " --> pdb=" O GLN f 207 " (cutoff:3.500A) Processing helix chain 'f' and resid 212 through 214 No H-bonds generated for 'chain 'f' and resid 212 through 214' Processing helix chain 'f' and resid 222 through 231 Processing helix chain 'g' and resid 29 through 43 removed outlier: 3.989A pdb=" N LEU g 33 " --> pdb=" O SER g 29 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N LYS g 34 " --> pdb=" O ILE g 30 " (cutoff:3.500A) Processing helix chain 'g' and resid 47 through 60 removed outlier: 3.628A pdb=" N THR g 52 " --> pdb=" O PRO g 48 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N GLY g 60 " --> pdb=" O SER g 56 " (cutoff:3.500A) Processing helix chain 'g' and resid 64 through 74 Processing helix chain 'g' and resid 77 through 97 removed outlier: 4.107A pdb=" N LEU g 82 " --> pdb=" O PRO g 78 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N GLN g 83 " --> pdb=" O SER g 79 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N ARG g 97 " --> pdb=" O GLN g 93 " (cutoff:3.500A) Processing helix chain 'g' and resid 109 through 114 removed outlier: 4.113A pdb=" N LEU g 113 " --> pdb=" O ASP g 109 " (cutoff:3.500A) Processing helix chain 'g' and resid 122 through 127 Processing helix chain 'g' and resid 130 through 146 removed outlier: 3.978A pdb=" N GLN g 136 " --> pdb=" O GLU g 132 " (cutoff:3.500A) Processing helix chain 'g' and resid 169 through 184 removed outlier: 3.674A pdb=" N ARG g 175 " --> pdb=" O ASP g 171 " (cutoff:3.500A) Processing helix chain 'g' and resid 186 through 201 removed outlier: 3.857A pdb=" N VAL g 192 " --> pdb=" O LYS g 188 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N ILE g 193 " --> pdb=" O ALA g 189 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N VAL g 194 " --> pdb=" O ARG g 190 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N LEU g 196 " --> pdb=" O VAL g 192 " (cutoff:3.500A) removed outlier: 4.711A pdb=" N TYR g 199 " --> pdb=" O GLU g 195 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N GLU g 200 " --> pdb=" O LEU g 196 " (cutoff:3.500A) Processing helix chain 'g' and resid 203 through 211 removed outlier: 3.572A pdb=" N LYS g 211 " --> pdb=" O GLN g 207 " (cutoff:3.500A) Processing helix chain 'g' and resid 212 through 214 No H-bonds generated for 'chain 'g' and resid 212 through 214' Processing helix chain 'g' and resid 222 through 231 removed outlier: 3.651A pdb=" N GLU g 226 " --> pdb=" O ASP g 222 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N LYS g 229 " --> pdb=" O SER g 225 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N CYS g 231 " --> pdb=" O TYR g 227 " (cutoff:3.500A) Processing helix chain 'h' and resid 29 through 44 removed outlier: 3.750A pdb=" N LEU h 33 " --> pdb=" O SER h 29 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N GLN h 42 " --> pdb=" O GLU h 38 " (cutoff:3.500A) Processing helix chain 'h' and resid 47 through 59 Processing helix chain 'h' and resid 64 through 74 removed outlier: 3.501A pdb=" N TRP h 68 " --> pdb=" O ILE h 64 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N GLU h 69 " --> pdb=" O PRO h 65 " (cutoff:3.500A) Processing helix chain 'h' and resid 77 through 98 removed outlier: 3.909A pdb=" N LEU h 82 " --> pdb=" O PRO h 78 " (cutoff:3.500A) removed outlier: 4.275A pdb=" N GLN h 83 " --> pdb=" O SER h 79 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ARG h 97 " --> pdb=" O GLN h 93 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ARG h 98 " --> pdb=" O GLU h 94 " (cutoff:3.500A) Processing helix chain 'h' and resid 109 through 114 removed outlier: 3.964A pdb=" N LEU h 113 " --> pdb=" O ASP h 109 " (cutoff:3.500A) Processing helix chain 'h' and resid 122 through 127 Processing helix chain 'h' and resid 130 through 146 removed outlier: 4.031A pdb=" N ALA h 139 " --> pdb=" O GLU h 135 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ILE h 140 " --> pdb=" O GLN h 136 " (cutoff:3.500A) Processing helix chain 'h' and resid 168 through 183 removed outlier: 3.756A pdb=" N ARG h 175 " --> pdb=" O ASP h 171 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N LEU h 176 " --> pdb=" O PHE h 172 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N ASP h 178 " --> pdb=" O ALA h 174 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N GLN h 181 " --> pdb=" O GLN h 177 " (cutoff:3.500A) Processing helix chain 'h' and resid 186 through 201 removed outlier: 3.625A pdb=" N VAL h 192 " --> pdb=" O LYS h 188 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ILE h 193 " --> pdb=" O ALA h 189 " (cutoff:3.500A) removed outlier: 4.496A pdb=" N TYR h 199 " --> pdb=" O GLU h 195 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N GLU h 200 " --> pdb=" O LEU h 196 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ASN h 201 " --> pdb=" O MET h 197 " (cutoff:3.500A) Processing helix chain 'h' and resid 203 through 211 Processing helix chain 'h' and resid 212 through 214 No H-bonds generated for 'chain 'h' and resid 212 through 214' Processing helix chain 'h' and resid 222 through 231 removed outlier: 3.695A pdb=" N GLU h 226 " --> pdb=" O ASP h 222 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N CYS h 231 " --> pdb=" O TYR h 227 " (cutoff:3.500A) Processing helix chain 'i' and resid 29 through 44 removed outlier: 3.549A pdb=" N LEU i 33 " --> pdb=" O SER i 29 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N GLN i 42 " --> pdb=" O GLU i 38 " (cutoff:3.500A) Processing helix chain 'i' and resid 47 through 59 removed outlier: 3.501A pdb=" N THR i 52 " --> pdb=" O PRO i 48 " (cutoff:3.500A) Processing helix chain 'i' and resid 66 through 74 removed outlier: 3.524A pdb=" N ILE i 70 " --> pdb=" O TYR i 66 " (cutoff:3.500A) Processing helix chain 'i' and resid 77 through 96 removed outlier: 3.800A pdb=" N LEU i 82 " --> pdb=" O PRO i 78 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N GLN i 83 " --> pdb=" O SER i 79 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLN i 93 " --> pdb=" O ILE i 89 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N GLU i 94 " --> pdb=" O ASP i 90 " (cutoff:3.500A) Processing helix chain 'i' and resid 97 through 99 No H-bonds generated for 'chain 'i' and resid 97 through 99' Processing helix chain 'i' and resid 109 through 114 removed outlier: 4.158A pdb=" N LEU i 113 " --> pdb=" O ASP i 109 " (cutoff:3.500A) Processing helix chain 'i' and resid 122 through 127 Processing helix chain 'i' and resid 130 through 146 removed outlier: 3.679A pdb=" N ALA i 139 " --> pdb=" O GLU i 135 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N ILE i 140 " --> pdb=" O GLN i 136 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEU i 142 " --> pdb=" O ARG i 138 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N ARG i 143 " --> pdb=" O ALA i 139 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLU i 146 " --> pdb=" O LEU i 142 " (cutoff:3.500A) Processing helix chain 'i' and resid 168 through 183 removed outlier: 3.539A pdb=" N PHE i 172 " --> pdb=" O PRO i 168 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N ARG i 175 " --> pdb=" O ASP i 171 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ASP i 178 " --> pdb=" O ALA i 174 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N GLN i 181 " --> pdb=" O GLN i 177 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N LYS i 182 " --> pdb=" O ASP i 178 " (cutoff:3.500A) Processing helix chain 'i' and resid 186 through 195 removed outlier: 3.568A pdb=" N LYS i 191 " --> pdb=" O GLU i 187 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N VAL i 192 " --> pdb=" O LYS i 188 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N ILE i 193 " --> pdb=" O ALA i 189 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N GLU i 195 " --> pdb=" O LYS i 191 " (cutoff:3.500A) Processing helix chain 'i' and resid 196 through 201 removed outlier: 3.657A pdb=" N GLU i 200 " --> pdb=" O LEU i 196 " (cutoff:3.500A) Processing helix chain 'i' and resid 203 through 211 removed outlier: 3.553A pdb=" N LYS i 211 " --> pdb=" O GLN i 207 " (cutoff:3.500A) Processing helix chain 'i' and resid 212 through 214 No H-bonds generated for 'chain 'i' and resid 212 through 214' Processing helix chain 'i' and resid 222 through 231 removed outlier: 3.636A pdb=" N GLU i 226 " --> pdb=" O ASP i 222 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N ALA i 230 " --> pdb=" O GLU i 226 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N CYS i 231 " --> pdb=" O TYR i 227 " (cutoff:3.500A) Processing helix chain 'j' and resid 29 through 43 removed outlier: 3.807A pdb=" N LYS j 37 " --> pdb=" O LEU j 33 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N GLU j 38 " --> pdb=" O LYS j 34 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N GLY j 39 " --> pdb=" O ASP j 35 " (cutoff:3.500A) Processing helix chain 'j' and resid 47 through 61 removed outlier: 3.612A pdb=" N SER j 56 " --> pdb=" O THR j 52 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N HIS j 61 " --> pdb=" O ILE j 57 " (cutoff:3.500A) Processing helix chain 'j' and resid 64 through 76 removed outlier: 3.677A pdb=" N TRP j 68 " --> pdb=" O ILE j 64 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N GLU j 69 " --> pdb=" O PRO j 65 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N SER j 74 " --> pdb=" O ILE j 70 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N SER j 75 " --> pdb=" O LEU j 71 " (cutoff:3.500A) Processing helix chain 'j' and resid 77 through 101 removed outlier: 3.750A pdb=" N LEU j 82 " --> pdb=" O PRO j 78 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N VAL j 96 " --> pdb=" O VAL j 92 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N ARG j 97 " --> pdb=" O GLN j 93 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N ARG j 98 " --> pdb=" O GLU j 94 " (cutoff:3.500A) Processing helix chain 'j' and resid 122 through 127 Processing helix chain 'j' and resid 130 through 147 removed outlier: 3.853A pdb=" N ALA j 139 " --> pdb=" O GLU j 135 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ILE j 140 " --> pdb=" O GLN j 136 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ARG j 143 " --> pdb=" O ALA j 139 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N LYS j 147 " --> pdb=" O ARG j 143 " (cutoff:3.500A) Processing helix chain 'j' and resid 168 through 184 removed outlier: 3.541A pdb=" N PHE j 172 " --> pdb=" O PRO j 168 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLN j 181 " --> pdb=" O GLN j 177 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N LYS j 182 " --> pdb=" O ASP j 178 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N SER j 183 " --> pdb=" O VAL j 179 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ILE j 184 " --> pdb=" O ALA j 180 " (cutoff:3.500A) Processing helix chain 'j' and resid 186 through 201 removed outlier: 3.583A pdb=" N VAL j 194 " --> pdb=" O ARG j 190 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LEU j 196 " --> pdb=" O VAL j 192 " (cutoff:3.500A) removed outlier: 4.497A pdb=" N TYR j 199 " --> pdb=" O GLU j 195 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N GLU j 200 " --> pdb=" O LEU j 196 " (cutoff:3.500A) Processing helix chain 'j' and resid 203 through 208 Processing helix chain 'j' and resid 210 through 214 removed outlier: 3.658A pdb=" N LEU j 213 " --> pdb=" O ILE j 210 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N LYS j 214 " --> pdb=" O LYS j 211 " (cutoff:3.500A) No H-bonds generated for 'chain 'j' and resid 210 through 214' Processing helix chain 'j' and resid 223 through 228 removed outlier: 4.002A pdb=" N TYR j 227 " --> pdb=" O VAL j 223 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N VAL j 228 " --> pdb=" O ILE j 224 " (cutoff:3.500A) No H-bonds generated for 'chain 'j' and resid 223 through 228' Processing helix chain 'j' and resid 229 through 232 removed outlier: 3.508A pdb=" N ASP j 232 " --> pdb=" O LYS j 229 " (cutoff:3.500A) No H-bonds generated for 'chain 'j' and resid 229 through 232' Processing helix chain 'k' and resid 29 through 44 removed outlier: 3.697A pdb=" N LYS k 37 " --> pdb=" O LEU k 33 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N GLY k 39 " --> pdb=" O ASP k 35 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N GLN k 42 " --> pdb=" O GLU k 38 " (cutoff:3.500A) Processing helix chain 'k' and resid 47 through 61 removed outlier: 3.665A pdb=" N ASP k 55 " --> pdb=" O ARG k 51 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N SER k 56 " --> pdb=" O THR k 52 " (cutoff:3.500A) Processing helix chain 'k' and resid 64 through 76 removed outlier: 3.536A pdb=" N TRP k 68 " --> pdb=" O ILE k 64 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N GLU k 69 " --> pdb=" O PRO k 65 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N LEU k 76 " --> pdb=" O ALA k 72 " (cutoff:3.500A) Processing helix chain 'k' and resid 77 through 101 removed outlier: 3.889A pdb=" N LEU k 82 " --> pdb=" O PRO k 78 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N GLN k 83 " --> pdb=" O SER k 79 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N GLU k 94 " --> pdb=" O ASP k 90 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N ALA k 101 " --> pdb=" O ARG k 97 " (cutoff:3.500A) Processing helix chain 'k' and resid 122 through 127 Processing helix chain 'k' and resid 130 through 147 removed outlier: 3.724A pdb=" N GLN k 136 " --> pdb=" O GLU k 132 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N ALA k 139 " --> pdb=" O GLU k 135 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LYS k 147 " --> pdb=" O ARG k 143 " (cutoff:3.500A) Processing helix chain 'k' and resid 168 through 184 removed outlier: 3.747A pdb=" N PHE k 172 " --> pdb=" O PRO k 168 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N ALA k 180 " --> pdb=" O LEU k 176 " (cutoff:3.500A) Processing helix chain 'k' and resid 186 through 201 removed outlier: 3.504A pdb=" N VAL k 194 " --> pdb=" O ARG k 190 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N GLU k 195 " --> pdb=" O LYS k 191 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N LEU k 196 " --> pdb=" O VAL k 192 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N TYR k 199 " --> pdb=" O GLU k 195 " (cutoff:3.500A) Processing helix chain 'k' and resid 222 through 231 removed outlier: 3.658A pdb=" N GLU k 226 " --> pdb=" O ASP k 222 " (cutoff:3.500A) Processing helix chain 'l' and resid 29 through 43 removed outlier: 3.600A pdb=" N ASP l 35 " --> pdb=" O LYS l 31 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N MET l 36 " --> pdb=" O MET l 32 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LYS l 37 " --> pdb=" O LEU l 33 " (cutoff:3.500A) Processing helix chain 'l' and resid 47 through 61 removed outlier: 3.536A pdb=" N THR l 52 " --> pdb=" O PRO l 48 " (cutoff:3.500A) Processing helix chain 'l' and resid 64 through 74 removed outlier: 3.530A pdb=" N TRP l 68 " --> pdb=" O ILE l 64 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N GLU l 69 " --> pdb=" O PRO l 65 " (cutoff:3.500A) Processing helix chain 'l' and resid 77 through 98 removed outlier: 4.072A pdb=" N LEU l 82 " --> pdb=" O PRO l 78 " (cutoff:3.500A) removed outlier: 4.457A pdb=" N GLN l 83 " --> pdb=" O SER l 79 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ARG l 98 " --> pdb=" O GLU l 94 " (cutoff:3.500A) Processing helix chain 'l' and resid 122 through 127 Processing helix chain 'l' and resid 130 through 146 removed outlier: 3.650A pdb=" N GLU l 146 " --> pdb=" O LEU l 142 " (cutoff:3.500A) Processing helix chain 'l' and resid 168 through 183 Processing helix chain 'l' and resid 186 through 201 removed outlier: 4.022A pdb=" N VAL l 192 " --> pdb=" O LYS l 188 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N VAL l 194 " --> pdb=" O ARG l 190 " (cutoff:3.500A) removed outlier: 5.354A pdb=" N GLU l 195 " --> pdb=" O LYS l 191 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N TYR l 199 " --> pdb=" O GLU l 195 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N GLU l 200 " --> pdb=" O LEU l 196 " (cutoff:3.500A) Processing helix chain 'l' and resid 203 through 211 Processing helix chain 'l' and resid 212 through 214 No H-bonds generated for 'chain 'l' and resid 212 through 214' Processing helix chain 'l' and resid 222 through 230 removed outlier: 3.814A pdb=" N GLU l 226 " --> pdb=" O ASP l 222 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ALA l 230 " --> pdb=" O GLU l 226 " (cutoff:3.500A) Processing helix chain 'm' and resid 30 through 44 removed outlier: 3.732A pdb=" N MET m 36 " --> pdb=" O MET m 32 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N GLN m 42 " --> pdb=" O GLU m 38 " (cutoff:3.500A) Processing helix chain 'm' and resid 47 through 60 removed outlier: 3.558A pdb=" N THR m 52 " --> pdb=" O PRO m 48 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLY m 60 " --> pdb=" O SER m 56 " (cutoff:3.500A) Processing helix chain 'm' and resid 64 through 74 removed outlier: 3.762A pdb=" N GLU m 69 " --> pdb=" O PRO m 65 " (cutoff:3.500A) Processing helix chain 'm' and resid 77 through 93 removed outlier: 3.897A pdb=" N LEU m 82 " --> pdb=" O PRO m 78 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N GLN m 83 " --> pdb=" O SER m 79 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N THR m 86 " --> pdb=" O LEU m 82 " (cutoff:3.500A) Processing helix chain 'm' and resid 95 through 99 Processing helix chain 'm' and resid 109 through 114 removed outlier: 3.923A pdb=" N LEU m 113 " --> pdb=" O ASP m 109 " (cutoff:3.500A) Processing helix chain 'm' and resid 122 through 127 Processing helix chain 'm' and resid 130 through 145 removed outlier: 3.741A pdb=" N ARG m 143 " --> pdb=" O ALA m 139 " (cutoff:3.500A) Processing helix chain 'm' and resid 146 through 148 No H-bonds generated for 'chain 'm' and resid 146 through 148' Processing helix chain 'm' and resid 168 through 184 removed outlier: 3.620A pdb=" N PHE m 172 " --> pdb=" O PRO m 168 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N ARG m 175 " --> pdb=" O ASP m 171 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N LYS m 182 " --> pdb=" O ASP m 178 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ILE m 184 " --> pdb=" O ALA m 180 " (cutoff:3.500A) Processing helix chain 'm' and resid 186 through 201 removed outlier: 4.006A pdb=" N VAL m 192 " --> pdb=" O LYS m 188 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ILE m 193 " --> pdb=" O ALA m 189 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N VAL m 194 " --> pdb=" O ARG m 190 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N GLU m 195 " --> pdb=" O LYS m 191 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N LEU m 196 " --> pdb=" O VAL m 192 " (cutoff:3.500A) removed outlier: 4.380A pdb=" N TYR m 199 " --> pdb=" O GLU m 195 " (cutoff:3.500A) Processing helix chain 'm' and resid 203 through 211 removed outlier: 3.743A pdb=" N ALA m 209 " --> pdb=" O GLU m 205 " (cutoff:3.500A) Processing helix chain 'm' and resid 212 through 214 No H-bonds generated for 'chain 'm' and resid 212 through 214' Processing helix chain 'm' and resid 222 through 230 removed outlier: 3.537A pdb=" N GLU m 226 " --> pdb=" O ASP m 222 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N VAL m 228 " --> pdb=" O ILE m 224 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N ALA m 230 " --> pdb=" O GLU m 226 " (cutoff:3.500A) Processing helix chain 'n' and resid 29 through 43 removed outlier: 3.502A pdb=" N LEU n 33 " --> pdb=" O SER n 29 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N GLN n 42 " --> pdb=" O GLU n 38 " (cutoff:3.500A) Processing helix chain 'n' and resid 47 through 60 removed outlier: 3.621A pdb=" N THR n 52 " --> pdb=" O PRO n 48 " (cutoff:3.500A) Processing helix chain 'n' and resid 64 through 74 Processing helix chain 'n' and resid 77 through 101 removed outlier: 4.088A pdb=" N LEU n 82 " --> pdb=" O PRO n 78 " (cutoff:3.500A) removed outlier: 4.453A pdb=" N GLN n 83 " --> pdb=" O SER n 79 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N GLU n 94 " --> pdb=" O ASP n 90 " (cutoff:3.500A) Processing helix chain 'n' and resid 109 through 115 removed outlier: 3.918A pdb=" N LEU n 113 " --> pdb=" O ASP n 109 " (cutoff:3.500A) Processing helix chain 'n' and resid 122 through 127 Processing helix chain 'n' and resid 130 through 145 removed outlier: 3.794A pdb=" N ARG n 143 " --> pdb=" O ALA n 139 " (cutoff:3.500A) Processing helix chain 'n' and resid 146 through 148 No H-bonds generated for 'chain 'n' and resid 146 through 148' Processing helix chain 'n' and resid 157 through 161 removed outlier: 3.816A pdb=" N VAL n 161 " --> pdb=" O PHE n 158 " (cutoff:3.500A) Processing helix chain 'n' and resid 168 through 183 removed outlier: 3.607A pdb=" N PHE n 172 " --> pdb=" O PRO n 168 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N GLN n 181 " --> pdb=" O GLN n 177 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N LYS n 182 " --> pdb=" O ASP n 178 " (cutoff:3.500A) Processing helix chain 'n' and resid 186 through 201 removed outlier: 3.588A pdb=" N ILE n 193 " --> pdb=" O ALA n 189 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N VAL n 194 " --> pdb=" O ARG n 190 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N GLU n 195 " --> pdb=" O LYS n 191 " (cutoff:3.500A) removed outlier: 4.191A pdb=" N LEU n 196 " --> pdb=" O VAL n 192 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N TYR n 199 " --> pdb=" O GLU n 195 " (cutoff:3.500A) Processing helix chain 'n' and resid 203 through 211 Processing helix chain 'n' and resid 212 through 214 No H-bonds generated for 'chain 'n' and resid 212 through 214' Processing helix chain 'n' and resid 222 through 230 removed outlier: 3.617A pdb=" N GLU n 226 " --> pdb=" O ASP n 222 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N ALA n 230 " --> pdb=" O GLU n 226 " (cutoff:3.500A) Processing helix chain 'o' and resid 29 through 43 removed outlier: 3.651A pdb=" N LEU o 33 " --> pdb=" O SER o 29 " (cutoff:3.500A) Processing helix chain 'o' and resid 47 through 60 removed outlier: 3.648A pdb=" N THR o 52 " --> pdb=" O PRO o 48 " (cutoff:3.500A) Processing helix chain 'o' and resid 64 through 76 removed outlier: 3.700A pdb=" N GLU o 69 " --> pdb=" O PRO o 65 " (cutoff:3.500A) Processing helix chain 'o' and resid 77 through 101 removed outlier: 3.629A pdb=" N LEU o 82 " --> pdb=" O PRO o 78 " (cutoff:3.500A) removed outlier: 4.177A pdb=" N ARG o 97 " --> pdb=" O GLN o 93 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ARG o 98 " --> pdb=" O GLU o 94 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ARG o 100 " --> pdb=" O VAL o 96 " (cutoff:3.500A) Processing helix chain 'o' and resid 109 through 114 Processing helix chain 'o' and resid 122 through 127 Processing helix chain 'o' and resid 130 through 146 removed outlier: 3.534A pdb=" N LEU o 142 " --> pdb=" O ARG o 138 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ARG o 143 " --> pdb=" O ALA o 139 " (cutoff:3.500A) Processing helix chain 'o' and resid 169 through 183 removed outlier: 3.815A pdb=" N ARG o 175 " --> pdb=" O ASP o 171 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N ASP o 178 " --> pdb=" O ALA o 174 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N GLN o 181 " --> pdb=" O GLN o 177 " (cutoff:3.500A) Processing helix chain 'o' and resid 187 through 201 removed outlier: 4.106A pdb=" N LYS o 191 " --> pdb=" O GLU o 187 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N VAL o 192 " --> pdb=" O LYS o 188 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N ILE o 193 " --> pdb=" O ALA o 189 " (cutoff:3.500A) removed outlier: 4.300A pdb=" N LEU o 196 " --> pdb=" O VAL o 192 " (cutoff:3.500A) removed outlier: 4.344A pdb=" N TYR o 199 " --> pdb=" O GLU o 195 " (cutoff:3.500A) Processing helix chain 'o' and resid 203 through 211 removed outlier: 3.558A pdb=" N LYS o 211 " --> pdb=" O GLN o 207 " (cutoff:3.500A) Processing helix chain 'o' and resid 212 through 214 No H-bonds generated for 'chain 'o' and resid 212 through 214' Processing helix chain 'o' and resid 222 through 231 Processing helix chain 'p' and resid 29 through 43 removed outlier: 3.988A pdb=" N LEU p 33 " --> pdb=" O SER p 29 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N LYS p 34 " --> pdb=" O ILE p 30 " (cutoff:3.500A) Processing helix chain 'p' and resid 47 through 60 removed outlier: 3.627A pdb=" N THR p 52 " --> pdb=" O PRO p 48 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N GLY p 60 " --> pdb=" O SER p 56 " (cutoff:3.500A) Processing helix chain 'p' and resid 64 through 74 Processing helix chain 'p' and resid 77 through 97 removed outlier: 4.107A pdb=" N LEU p 82 " --> pdb=" O PRO p 78 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N GLN p 83 " --> pdb=" O SER p 79 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N ARG p 97 " --> pdb=" O GLN p 93 " (cutoff:3.500A) Processing helix chain 'p' and resid 109 through 114 removed outlier: 4.114A pdb=" N LEU p 113 " --> pdb=" O ASP p 109 " (cutoff:3.500A) Processing helix chain 'p' and resid 122 through 127 Processing helix chain 'p' and resid 130 through 146 removed outlier: 3.979A pdb=" N GLN p 136 " --> pdb=" O GLU p 132 " (cutoff:3.500A) Processing helix chain 'p' and resid 169 through 184 removed outlier: 3.674A pdb=" N ARG p 175 " --> pdb=" O ASP p 171 " (cutoff:3.500A) Processing helix chain 'p' and resid 186 through 201 removed outlier: 3.857A pdb=" N VAL p 192 " --> pdb=" O LYS p 188 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ILE p 193 " --> pdb=" O ALA p 189 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N VAL p 194 " --> pdb=" O ARG p 190 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N LEU p 196 " --> pdb=" O VAL p 192 " (cutoff:3.500A) removed outlier: 4.713A pdb=" N TYR p 199 " --> pdb=" O GLU p 195 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N GLU p 200 " --> pdb=" O LEU p 196 " (cutoff:3.500A) Processing helix chain 'p' and resid 203 through 211 removed outlier: 3.572A pdb=" N LYS p 211 " --> pdb=" O GLN p 207 " (cutoff:3.500A) Processing helix chain 'p' and resid 212 through 214 No H-bonds generated for 'chain 'p' and resid 212 through 214' Processing helix chain 'p' and resid 222 through 231 removed outlier: 3.652A pdb=" N GLU p 226 " --> pdb=" O ASP p 222 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N LYS p 229 " --> pdb=" O SER p 225 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N CYS p 231 " --> pdb=" O TYR p 227 " (cutoff:3.500A) Processing helix chain 'q' and resid 29 through 44 removed outlier: 3.750A pdb=" N LEU q 33 " --> pdb=" O SER q 29 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N GLN q 42 " --> pdb=" O GLU q 38 " (cutoff:3.500A) Processing helix chain 'q' and resid 47 through 59 Processing helix chain 'q' and resid 64 through 74 removed outlier: 3.501A pdb=" N TRP q 68 " --> pdb=" O ILE q 64 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N GLU q 69 " --> pdb=" O PRO q 65 " (cutoff:3.500A) Processing helix chain 'q' and resid 77 through 98 removed outlier: 3.909A pdb=" N LEU q 82 " --> pdb=" O PRO q 78 " (cutoff:3.500A) removed outlier: 4.275A pdb=" N GLN q 83 " --> pdb=" O SER q 79 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ARG q 97 " --> pdb=" O GLN q 93 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N ARG q 98 " --> pdb=" O GLU q 94 " (cutoff:3.500A) Processing helix chain 'q' and resid 109 through 114 removed outlier: 3.964A pdb=" N LEU q 113 " --> pdb=" O ASP q 109 " (cutoff:3.500A) Processing helix chain 'q' and resid 122 through 127 Processing helix chain 'q' and resid 130 through 146 removed outlier: 4.031A pdb=" N ALA q 139 " --> pdb=" O GLU q 135 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ILE q 140 " --> pdb=" O GLN q 136 " (cutoff:3.500A) Processing helix chain 'q' and resid 168 through 183 removed outlier: 3.756A pdb=" N ARG q 175 " --> pdb=" O ASP q 171 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N LEU q 176 " --> pdb=" O PHE q 172 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N ASP q 178 " --> pdb=" O ALA q 174 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N GLN q 181 " --> pdb=" O GLN q 177 " (cutoff:3.500A) Processing helix chain 'q' and resid 186 through 201 removed outlier: 3.625A pdb=" N VAL q 192 " --> pdb=" O LYS q 188 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ILE q 193 " --> pdb=" O ALA q 189 " (cutoff:3.500A) removed outlier: 4.496A pdb=" N TYR q 199 " --> pdb=" O GLU q 195 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N GLU q 200 " --> pdb=" O LEU q 196 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ASN q 201 " --> pdb=" O MET q 197 " (cutoff:3.500A) Processing helix chain 'q' and resid 203 through 211 Processing helix chain 'q' and resid 212 through 214 No H-bonds generated for 'chain 'q' and resid 212 through 214' Processing helix chain 'q' and resid 222 through 231 removed outlier: 3.695A pdb=" N GLU q 226 " --> pdb=" O ASP q 222 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N CYS q 231 " --> pdb=" O TYR q 227 " (cutoff:3.500A) Processing helix chain 'r' and resid 29 through 44 removed outlier: 3.549A pdb=" N LEU r 33 " --> pdb=" O SER r 29 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N GLN r 42 " --> pdb=" O GLU r 38 " (cutoff:3.500A) Processing helix chain 'r' and resid 47 through 59 removed outlier: 3.501A pdb=" N THR r 52 " --> pdb=" O PRO r 48 " (cutoff:3.500A) Processing helix chain 'r' and resid 66 through 74 removed outlier: 3.523A pdb=" N ILE r 70 " --> pdb=" O TYR r 66 " (cutoff:3.500A) Processing helix chain 'r' and resid 77 through 96 removed outlier: 3.800A pdb=" N LEU r 82 " --> pdb=" O PRO r 78 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N GLN r 83 " --> pdb=" O SER r 79 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLN r 93 " --> pdb=" O ILE r 89 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N GLU r 94 " --> pdb=" O ASP r 90 " (cutoff:3.500A) Processing helix chain 'r' and resid 97 through 99 No H-bonds generated for 'chain 'r' and resid 97 through 99' Processing helix chain 'r' and resid 109 through 114 removed outlier: 4.158A pdb=" N LEU r 113 " --> pdb=" O ASP r 109 " (cutoff:3.500A) Processing helix chain 'r' and resid 122 through 127 Processing helix chain 'r' and resid 130 through 146 removed outlier: 3.680A pdb=" N ALA r 139 " --> pdb=" O GLU r 135 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N ILE r 140 " --> pdb=" O GLN r 136 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEU r 142 " --> pdb=" O ARG r 138 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N ARG r 143 " --> pdb=" O ALA r 139 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLU r 146 " --> pdb=" O LEU r 142 " (cutoff:3.500A) Processing helix chain 'r' and resid 168 through 183 removed outlier: 3.540A pdb=" N PHE r 172 " --> pdb=" O PRO r 168 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N ARG r 175 " --> pdb=" O ASP r 171 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ASP r 178 " --> pdb=" O ALA r 174 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N GLN r 181 " --> pdb=" O GLN r 177 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N LYS r 182 " --> pdb=" O ASP r 178 " (cutoff:3.500A) Processing helix chain 'r' and resid 186 through 195 removed outlier: 3.568A pdb=" N LYS r 191 " --> pdb=" O GLU r 187 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N VAL r 192 " --> pdb=" O LYS r 188 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N ILE r 193 " --> pdb=" O ALA r 189 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N GLU r 195 " --> pdb=" O LYS r 191 " (cutoff:3.500A) Processing helix chain 'r' and resid 196 through 201 removed outlier: 3.657A pdb=" N GLU r 200 " --> pdb=" O LEU r 196 " (cutoff:3.500A) Processing helix chain 'r' and resid 203 through 211 removed outlier: 3.553A pdb=" N LYS r 211 " --> pdb=" O GLN r 207 " (cutoff:3.500A) Processing helix chain 'r' and resid 212 through 214 No H-bonds generated for 'chain 'r' and resid 212 through 214' Processing helix chain 'r' and resid 222 through 231 removed outlier: 3.636A pdb=" N GLU r 226 " --> pdb=" O ASP r 222 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N ALA r 230 " --> pdb=" O GLU r 226 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N CYS r 231 " --> pdb=" O TYR r 227 " (cutoff:3.500A) Processing helix chain 's' and resid 29 through 43 removed outlier: 3.808A pdb=" N LYS s 37 " --> pdb=" O LEU s 33 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N GLU s 38 " --> pdb=" O LYS s 34 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N GLY s 39 " --> pdb=" O ASP s 35 " (cutoff:3.500A) Processing helix chain 's' and resid 47 through 61 removed outlier: 3.611A pdb=" N SER s 56 " --> pdb=" O THR s 52 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N HIS s 61 " --> pdb=" O ILE s 57 " (cutoff:3.500A) Processing helix chain 's' and resid 64 through 76 removed outlier: 3.677A pdb=" N TRP s 68 " --> pdb=" O ILE s 64 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU s 69 " --> pdb=" O PRO s 65 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N SER s 74 " --> pdb=" O ILE s 70 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N SER s 75 " --> pdb=" O LEU s 71 " (cutoff:3.500A) Processing helix chain 's' and resid 77 through 101 removed outlier: 3.751A pdb=" N LEU s 82 " --> pdb=" O PRO s 78 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N VAL s 96 " --> pdb=" O VAL s 92 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N ARG s 97 " --> pdb=" O GLN s 93 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N ARG s 98 " --> pdb=" O GLU s 94 " (cutoff:3.500A) Processing helix chain 's' and resid 122 through 127 Processing helix chain 's' and resid 130 through 147 removed outlier: 3.853A pdb=" N ALA s 139 " --> pdb=" O GLU s 135 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ILE s 140 " --> pdb=" O GLN s 136 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N ARG s 143 " --> pdb=" O ALA s 139 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N LYS s 147 " --> pdb=" O ARG s 143 " (cutoff:3.500A) Processing helix chain 's' and resid 168 through 184 removed outlier: 3.542A pdb=" N PHE s 172 " --> pdb=" O PRO s 168 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLN s 181 " --> pdb=" O GLN s 177 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N LYS s 182 " --> pdb=" O ASP s 178 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N SER s 183 " --> pdb=" O VAL s 179 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ILE s 184 " --> pdb=" O ALA s 180 " (cutoff:3.500A) Processing helix chain 's' and resid 186 through 201 removed outlier: 3.583A pdb=" N VAL s 194 " --> pdb=" O ARG s 190 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LEU s 196 " --> pdb=" O VAL s 192 " (cutoff:3.500A) removed outlier: 4.498A pdb=" N TYR s 199 " --> pdb=" O GLU s 195 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N GLU s 200 " --> pdb=" O LEU s 196 " (cutoff:3.500A) Processing helix chain 's' and resid 203 through 208 Processing helix chain 's' and resid 210 through 214 removed outlier: 3.659A pdb=" N LEU s 213 " --> pdb=" O ILE s 210 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N LYS s 214 " --> pdb=" O LYS s 211 " (cutoff:3.500A) No H-bonds generated for 'chain 's' and resid 210 through 214' Processing helix chain 's' and resid 223 through 228 removed outlier: 4.002A pdb=" N TYR s 227 " --> pdb=" O VAL s 223 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N VAL s 228 " --> pdb=" O ILE s 224 " (cutoff:3.500A) No H-bonds generated for 'chain 's' and resid 223 through 228' Processing helix chain 's' and resid 229 through 232 removed outlier: 3.508A pdb=" N ASP s 232 " --> pdb=" O LYS s 229 " (cutoff:3.500A) No H-bonds generated for 'chain 's' and resid 229 through 232' Processing helix chain 't' and resid 29 through 44 removed outlier: 3.697A pdb=" N LYS t 37 " --> pdb=" O LEU t 33 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N GLY t 39 " --> pdb=" O ASP t 35 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N GLN t 42 " --> pdb=" O GLU t 38 " (cutoff:3.500A) Processing helix chain 't' and resid 47 through 61 removed outlier: 3.665A pdb=" N ASP t 55 " --> pdb=" O ARG t 51 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N SER t 56 " --> pdb=" O THR t 52 " (cutoff:3.500A) Processing helix chain 't' and resid 64 through 76 removed outlier: 3.537A pdb=" N TRP t 68 " --> pdb=" O ILE t 64 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N GLU t 69 " --> pdb=" O PRO t 65 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N LEU t 76 " --> pdb=" O ALA t 72 " (cutoff:3.500A) Processing helix chain 't' and resid 77 through 101 removed outlier: 3.889A pdb=" N LEU t 82 " --> pdb=" O PRO t 78 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N GLN t 83 " --> pdb=" O SER t 79 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N GLU t 94 " --> pdb=" O ASP t 90 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N ALA t 101 " --> pdb=" O ARG t 97 " (cutoff:3.500A) Processing helix chain 't' and resid 122 through 127 Processing helix chain 't' and resid 130 through 147 removed outlier: 3.724A pdb=" N GLN t 136 " --> pdb=" O GLU t 132 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N ALA t 139 " --> pdb=" O GLU t 135 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N LYS t 147 " --> pdb=" O ARG t 143 " (cutoff:3.500A) Processing helix chain 't' and resid 168 through 184 removed outlier: 3.746A pdb=" N PHE t 172 " --> pdb=" O PRO t 168 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ALA t 180 " --> pdb=" O LEU t 176 " (cutoff:3.500A) Processing helix chain 't' and resid 186 through 201 removed outlier: 3.503A pdb=" N VAL t 194 " --> pdb=" O ARG t 190 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N GLU t 195 " --> pdb=" O LYS t 191 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N LEU t 196 " --> pdb=" O VAL t 192 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N TYR t 199 " --> pdb=" O GLU t 195 " (cutoff:3.500A) Processing helix chain 't' and resid 222 through 231 removed outlier: 3.659A pdb=" N GLU t 226 " --> pdb=" O ASP t 222 " (cutoff:3.500A) Processing helix chain 'u' and resid 29 through 43 removed outlier: 3.600A pdb=" N ASP u 35 " --> pdb=" O LYS u 31 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N MET u 36 " --> pdb=" O MET u 32 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N LYS u 37 " --> pdb=" O LEU u 33 " (cutoff:3.500A) Processing helix chain 'u' and resid 47 through 61 removed outlier: 3.537A pdb=" N THR u 52 " --> pdb=" O PRO u 48 " (cutoff:3.500A) Processing helix chain 'u' and resid 64 through 74 removed outlier: 3.530A pdb=" N TRP u 68 " --> pdb=" O ILE u 64 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N GLU u 69 " --> pdb=" O PRO u 65 " (cutoff:3.500A) Processing helix chain 'u' and resid 77 through 98 removed outlier: 4.073A pdb=" N LEU u 82 " --> pdb=" O PRO u 78 " (cutoff:3.500A) removed outlier: 4.458A pdb=" N GLN u 83 " --> pdb=" O SER u 79 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ARG u 98 " --> pdb=" O GLU u 94 " (cutoff:3.500A) Processing helix chain 'u' and resid 122 through 127 Processing helix chain 'u' and resid 130 through 146 removed outlier: 3.651A pdb=" N GLU u 146 " --> pdb=" O LEU u 142 " (cutoff:3.500A) Processing helix chain 'u' and resid 168 through 183 Processing helix chain 'u' and resid 186 through 201 removed outlier: 4.021A pdb=" N VAL u 192 " --> pdb=" O LYS u 188 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N VAL u 194 " --> pdb=" O ARG u 190 " (cutoff:3.500A) removed outlier: 5.354A pdb=" N GLU u 195 " --> pdb=" O LYS u 191 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N TYR u 199 " --> pdb=" O GLU u 195 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N GLU u 200 " --> pdb=" O LEU u 196 " (cutoff:3.500A) Processing helix chain 'u' and resid 203 through 211 Processing helix chain 'u' and resid 212 through 214 No H-bonds generated for 'chain 'u' and resid 212 through 214' Processing helix chain 'u' and resid 222 through 230 removed outlier: 3.814A pdb=" N GLU u 226 " --> pdb=" O ASP u 222 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ALA u 230 " --> pdb=" O GLU u 226 " (cutoff:3.500A) Processing helix chain 'v' and resid 30 through 44 removed outlier: 3.733A pdb=" N MET v 36 " --> pdb=" O MET v 32 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N GLN v 42 " --> pdb=" O GLU v 38 " (cutoff:3.500A) Processing helix chain 'v' and resid 47 through 60 removed outlier: 3.557A pdb=" N THR v 52 " --> pdb=" O PRO v 48 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLY v 60 " --> pdb=" O SER v 56 " (cutoff:3.500A) Processing helix chain 'v' and resid 64 through 74 removed outlier: 3.763A pdb=" N GLU v 69 " --> pdb=" O PRO v 65 " (cutoff:3.500A) Processing helix chain 'v' and resid 77 through 93 removed outlier: 3.897A pdb=" N LEU v 82 " --> pdb=" O PRO v 78 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N GLN v 83 " --> pdb=" O SER v 79 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N THR v 86 " --> pdb=" O LEU v 82 " (cutoff:3.500A) Processing helix chain 'v' and resid 95 through 99 Processing helix chain 'v' and resid 109 through 114 removed outlier: 3.923A pdb=" N LEU v 113 " --> pdb=" O ASP v 109 " (cutoff:3.500A) Processing helix chain 'v' and resid 122 through 127 Processing helix chain 'v' and resid 130 through 145 removed outlier: 3.742A pdb=" N ARG v 143 " --> pdb=" O ALA v 139 " (cutoff:3.500A) Processing helix chain 'v' and resid 146 through 148 No H-bonds generated for 'chain 'v' and resid 146 through 148' Processing helix chain 'v' and resid 168 through 184 removed outlier: 3.621A pdb=" N PHE v 172 " --> pdb=" O PRO v 168 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N ARG v 175 " --> pdb=" O ASP v 171 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N LYS v 182 " --> pdb=" O ASP v 178 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ILE v 184 " --> pdb=" O ALA v 180 " (cutoff:3.500A) Processing helix chain 'v' and resid 186 through 201 removed outlier: 4.006A pdb=" N VAL v 192 " --> pdb=" O LYS v 188 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ILE v 193 " --> pdb=" O ALA v 189 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N VAL v 194 " --> pdb=" O ARG v 190 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N GLU v 195 " --> pdb=" O LYS v 191 " (cutoff:3.500A) removed outlier: 4.151A pdb=" N LEU v 196 " --> pdb=" O VAL v 192 " (cutoff:3.500A) removed outlier: 4.380A pdb=" N TYR v 199 " --> pdb=" O GLU v 195 " (cutoff:3.500A) Processing helix chain 'v' and resid 203 through 211 removed outlier: 3.744A pdb=" N ALA v 209 " --> pdb=" O GLU v 205 " (cutoff:3.500A) Processing helix chain 'v' and resid 212 through 214 No H-bonds generated for 'chain 'v' and resid 212 through 214' Processing helix chain 'v' and resid 222 through 230 removed outlier: 3.538A pdb=" N GLU v 226 " --> pdb=" O ASP v 222 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL v 228 " --> pdb=" O ILE v 224 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N ALA v 230 " --> pdb=" O GLU v 226 " (cutoff:3.500A) Processing helix chain 'w' and resid 29 through 43 removed outlier: 3.501A pdb=" N LEU w 33 " --> pdb=" O SER w 29 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N GLN w 42 " --> pdb=" O GLU w 38 " (cutoff:3.500A) Processing helix chain 'w' and resid 47 through 60 removed outlier: 3.620A pdb=" N THR w 52 " --> pdb=" O PRO w 48 " (cutoff:3.500A) Processing helix chain 'w' and resid 64 through 74 Processing helix chain 'w' and resid 77 through 101 removed outlier: 4.088A pdb=" N LEU w 82 " --> pdb=" O PRO w 78 " (cutoff:3.500A) removed outlier: 4.453A pdb=" N GLN w 83 " --> pdb=" O SER w 79 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N GLU w 94 " --> pdb=" O ASP w 90 " (cutoff:3.500A) Processing helix chain 'w' and resid 109 through 115 removed outlier: 3.918A pdb=" N LEU w 113 " --> pdb=" O ASP w 109 " (cutoff:3.500A) Processing helix chain 'w' and resid 122 through 127 Processing helix chain 'w' and resid 130 through 145 removed outlier: 3.794A pdb=" N ARG w 143 " --> pdb=" O ALA w 139 " (cutoff:3.500A) Processing helix chain 'w' and resid 146 through 148 No H-bonds generated for 'chain 'w' and resid 146 through 148' Processing helix chain 'w' and resid 157 through 161 removed outlier: 3.816A pdb=" N VAL w 161 " --> pdb=" O PHE w 158 " (cutoff:3.500A) Processing helix chain 'w' and resid 168 through 183 removed outlier: 3.606A pdb=" N PHE w 172 " --> pdb=" O PRO w 168 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N GLN w 181 " --> pdb=" O GLN w 177 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N LYS w 182 " --> pdb=" O ASP w 178 " (cutoff:3.500A) Processing helix chain 'w' and resid 186 through 201 removed outlier: 3.588A pdb=" N ILE w 193 " --> pdb=" O ALA w 189 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N VAL w 194 " --> pdb=" O ARG w 190 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N GLU w 195 " --> pdb=" O LYS w 191 " (cutoff:3.500A) removed outlier: 4.192A pdb=" N LEU w 196 " --> pdb=" O VAL w 192 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N TYR w 199 " --> pdb=" O GLU w 195 " (cutoff:3.500A) Processing helix chain 'w' and resid 203 through 211 Processing helix chain 'w' and resid 212 through 214 No H-bonds generated for 'chain 'w' and resid 212 through 214' Processing helix chain 'w' and resid 222 through 230 removed outlier: 3.617A pdb=" N GLU w 226 " --> pdb=" O ASP w 222 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N ALA w 230 " --> pdb=" O GLU w 226 " (cutoff:3.500A) Processing helix chain 'x' and resid 29 through 43 removed outlier: 3.650A pdb=" N LEU x 33 " --> pdb=" O SER x 29 " (cutoff:3.500A) Processing helix chain 'x' and resid 47 through 60 removed outlier: 3.648A pdb=" N THR x 52 " --> pdb=" O PRO x 48 " (cutoff:3.500A) Processing helix chain 'x' and resid 64 through 76 removed outlier: 3.699A pdb=" N GLU x 69 " --> pdb=" O PRO x 65 " (cutoff:3.500A) Processing helix chain 'x' and resid 77 through 101 removed outlier: 3.628A pdb=" N LEU x 82 " --> pdb=" O PRO x 78 " (cutoff:3.500A) removed outlier: 4.175A pdb=" N ARG x 97 " --> pdb=" O GLN x 93 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ARG x 98 " --> pdb=" O GLU x 94 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ARG x 100 " --> pdb=" O VAL x 96 " (cutoff:3.500A) Processing helix chain 'x' and resid 109 through 114 Processing helix chain 'x' and resid 122 through 127 Processing helix chain 'x' and resid 130 through 146 removed outlier: 3.534A pdb=" N LEU x 142 " --> pdb=" O ARG x 138 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N ARG x 143 " --> pdb=" O ALA x 139 " (cutoff:3.500A) Processing helix chain 'x' and resid 169 through 183 removed outlier: 3.814A pdb=" N ARG x 175 " --> pdb=" O ASP x 171 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N ASP x 178 " --> pdb=" O ALA x 174 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N GLN x 181 " --> pdb=" O GLN x 177 " (cutoff:3.500A) Processing helix chain 'x' and resid 187 through 201 removed outlier: 4.106A pdb=" N LYS x 191 " --> pdb=" O GLU x 187 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N VAL x 192 " --> pdb=" O LYS x 188 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ILE x 193 " --> pdb=" O ALA x 189 " (cutoff:3.500A) removed outlier: 4.300A pdb=" N LEU x 196 " --> pdb=" O VAL x 192 " (cutoff:3.500A) removed outlier: 4.344A pdb=" N TYR x 199 " --> pdb=" O GLU x 195 " (cutoff:3.500A) Processing helix chain 'x' and resid 203 through 211 removed outlier: 3.557A pdb=" N LYS x 211 " --> pdb=" O GLN x 207 " (cutoff:3.500A) Processing helix chain 'x' and resid 212 through 214 No H-bonds generated for 'chain 'x' and resid 212 through 214' Processing helix chain 'x' and resid 222 through 231 Processing helix chain 'y' and resid 29 through 43 removed outlier: 3.988A pdb=" N LEU y 33 " --> pdb=" O SER y 29 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N LYS y 34 " --> pdb=" O ILE y 30 " (cutoff:3.500A) Processing helix chain 'y' and resid 47 through 60 removed outlier: 3.627A pdb=" N THR y 52 " --> pdb=" O PRO y 48 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N GLY y 60 " --> pdb=" O SER y 56 " (cutoff:3.500A) Processing helix chain 'y' and resid 64 through 74 Processing helix chain 'y' and resid 77 through 97 removed outlier: 4.107A pdb=" N LEU y 82 " --> pdb=" O PRO y 78 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N GLN y 83 " --> pdb=" O SER y 79 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N ARG y 97 " --> pdb=" O GLN y 93 " (cutoff:3.500A) Processing helix chain 'y' and resid 109 through 114 removed outlier: 4.113A pdb=" N LEU y 113 " --> pdb=" O ASP y 109 " (cutoff:3.500A) Processing helix chain 'y' and resid 122 through 127 Processing helix chain 'y' and resid 130 through 146 removed outlier: 3.979A pdb=" N GLN y 136 " --> pdb=" O GLU y 132 " (cutoff:3.500A) Processing helix chain 'y' and resid 169 through 184 removed outlier: 3.674A pdb=" N ARG y 175 " --> pdb=" O ASP y 171 " (cutoff:3.500A) Processing helix chain 'y' and resid 186 through 201 removed outlier: 3.857A pdb=" N VAL y 192 " --> pdb=" O LYS y 188 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ILE y 193 " --> pdb=" O ALA y 189 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N VAL y 194 " --> pdb=" O ARG y 190 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N LEU y 196 " --> pdb=" O VAL y 192 " (cutoff:3.500A) removed outlier: 4.712A pdb=" N TYR y 199 " --> pdb=" O GLU y 195 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N GLU y 200 " --> pdb=" O LEU y 196 " (cutoff:3.500A) Processing helix chain 'y' and resid 203 through 211 removed outlier: 3.571A pdb=" N LYS y 211 " --> pdb=" O GLN y 207 " (cutoff:3.500A) Processing helix chain 'y' and resid 212 through 214 No H-bonds generated for 'chain 'y' and resid 212 through 214' Processing helix chain 'y' and resid 222 through 231 removed outlier: 3.652A pdb=" N GLU y 226 " --> pdb=" O ASP y 222 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N LYS y 229 " --> pdb=" O SER y 225 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N CYS y 231 " --> pdb=" O TYR y 227 " (cutoff:3.500A) Processing helix chain 'z' and resid 29 through 44 removed outlier: 3.751A pdb=" N LEU z 33 " --> pdb=" O SER z 29 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N GLN z 42 " --> pdb=" O GLU z 38 " (cutoff:3.500A) Processing helix chain 'z' and resid 47 through 59 Processing helix chain 'z' and resid 64 through 74 removed outlier: 3.500A pdb=" N TRP z 68 " --> pdb=" O ILE z 64 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N GLU z 69 " --> pdb=" O PRO z 65 " (cutoff:3.500A) Processing helix chain 'z' and resid 77 through 98 removed outlier: 3.908A pdb=" N LEU z 82 " --> pdb=" O PRO z 78 " (cutoff:3.500A) removed outlier: 4.275A pdb=" N GLN z 83 " --> pdb=" O SER z 79 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ARG z 97 " --> pdb=" O GLN z 93 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ARG z 98 " --> pdb=" O GLU z 94 " (cutoff:3.500A) Processing helix chain 'z' and resid 109 through 114 removed outlier: 3.963A pdb=" N LEU z 113 " --> pdb=" O ASP z 109 " (cutoff:3.500A) Processing helix chain 'z' and resid 122 through 127 Processing helix chain 'z' and resid 130 through 146 removed outlier: 4.031A pdb=" N ALA z 139 " --> pdb=" O GLU z 135 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ILE z 140 " --> pdb=" O GLN z 136 " (cutoff:3.500A) Processing helix chain 'z' and resid 168 through 183 removed outlier: 3.756A pdb=" N ARG z 175 " --> pdb=" O ASP z 171 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N LEU z 176 " --> pdb=" O PHE z 172 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N ASP z 178 " --> pdb=" O ALA z 174 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N GLN z 181 " --> pdb=" O GLN z 177 " (cutoff:3.500A) Processing helix chain 'z' and resid 186 through 201 removed outlier: 3.624A pdb=" N VAL z 192 " --> pdb=" O LYS z 188 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ILE z 193 " --> pdb=" O ALA z 189 " (cutoff:3.500A) removed outlier: 4.496A pdb=" N TYR z 199 " --> pdb=" O GLU z 195 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N GLU z 200 " --> pdb=" O LEU z 196 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ASN z 201 " --> pdb=" O MET z 197 " (cutoff:3.500A) Processing helix chain 'z' and resid 203 through 211 Processing helix chain 'z' and resid 212 through 214 No H-bonds generated for 'chain 'z' and resid 212 through 214' Processing helix chain 'z' and resid 222 through 231 removed outlier: 3.695A pdb=" N GLU z 226 " --> pdb=" O ASP z 222 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N CYS z 231 " --> pdb=" O TYR z 227 " (cutoff:3.500A) Processing helix chain 'AA' and resid 29 through 44 removed outlier: 3.549A pdb=" N LEUAA 33 " --> pdb=" O SERAA 29 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N GLNAA 42 " --> pdb=" O GLUAA 38 " (cutoff:3.500A) Processing helix chain 'AA' and resid 47 through 59 removed outlier: 3.502A pdb=" N THRAA 52 " --> pdb=" O PROAA 48 " (cutoff:3.500A) Processing helix chain 'AA' and resid 66 through 74 removed outlier: 3.523A pdb=" N ILEAA 70 " --> pdb=" O TYRAA 66 " (cutoff:3.500A) Processing helix chain 'AA' and resid 77 through 96 removed outlier: 3.800A pdb=" N LEUAA 82 " --> pdb=" O PROAA 78 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N GLNAA 83 " --> pdb=" O SERAA 79 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N GLNAA 93 " --> pdb=" O ILEAA 89 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N GLUAA 94 " --> pdb=" O ASPAA 90 " (cutoff:3.500A) Processing helix chain 'AA' and resid 97 through 99 No H-bonds generated for 'chain 'AA' and resid 97 through 99' Processing helix chain 'AA' and resid 109 through 114 removed outlier: 4.158A pdb=" N LEUAA 113 " --> pdb=" O ASPAA 109 " (cutoff:3.500A) Processing helix chain 'AA' and resid 122 through 127 Processing helix chain 'AA' and resid 130 through 146 removed outlier: 3.680A pdb=" N ALAAA 139 " --> pdb=" O GLUAA 135 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N ILEAA 140 " --> pdb=" O GLNAA 136 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEUAA 142 " --> pdb=" O ARGAA 138 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N ARGAA 143 " --> pdb=" O ALAAA 139 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLUAA 146 " --> pdb=" O LEUAA 142 " (cutoff:3.500A) Processing helix chain 'AA' and resid 168 through 183 removed outlier: 3.539A pdb=" N PHEAA 172 " --> pdb=" O PROAA 168 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N ARGAA 175 " --> pdb=" O ASPAA 171 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ASPAA 178 " --> pdb=" O ALAAA 174 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N GLNAA 181 " --> pdb=" O GLNAA 177 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N LYSAA 182 " --> pdb=" O ASPAA 178 " (cutoff:3.500A) Processing helix chain 'AA' and resid 186 through 195 removed outlier: 3.568A pdb=" N LYSAA 191 " --> pdb=" O GLUAA 187 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N VALAA 192 " --> pdb=" O LYSAA 188 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N ILEAA 193 " --> pdb=" O ALAAA 189 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N GLUAA 195 " --> pdb=" O LYSAA 191 " (cutoff:3.500A) Processing helix chain 'AA' and resid 196 through 201 removed outlier: 3.657A pdb=" N GLUAA 200 " --> pdb=" O LEUAA 196 " (cutoff:3.500A) Processing helix chain 'AA' and resid 203 through 211 removed outlier: 3.553A pdb=" N LYSAA 211 " --> pdb=" O GLNAA 207 " (cutoff:3.500A) Processing helix chain 'AA' and resid 212 through 214 No H-bonds generated for 'chain 'AA' and resid 212 through 214' Processing helix chain 'AA' and resid 222 through 231 removed outlier: 3.636A pdb=" N GLUAA 226 " --> pdb=" O ASPAA 222 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N ALAAA 230 " --> pdb=" O GLUAA 226 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N CYSAA 231 " --> pdb=" O TYRAA 227 " (cutoff:3.500A) Processing helix chain 'AB' and resid 29 through 43 removed outlier: 3.808A pdb=" N LYSAB 37 " --> pdb=" O LEUAB 33 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N GLUAB 38 " --> pdb=" O LYSAB 34 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N GLYAB 39 " --> pdb=" O ASPAB 35 " (cutoff:3.500A) Processing helix chain 'AB' and resid 47 through 61 removed outlier: 3.612A pdb=" N SERAB 56 " --> pdb=" O THRAB 52 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N HISAB 61 " --> pdb=" O ILEAB 57 " (cutoff:3.500A) Processing helix chain 'AB' and resid 64 through 76 removed outlier: 3.677A pdb=" N TRPAB 68 " --> pdb=" O ILEAB 64 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUAB 69 " --> pdb=" O PROAB 65 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N SERAB 74 " --> pdb=" O ILEAB 70 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N SERAB 75 " --> pdb=" O LEUAB 71 " (cutoff:3.500A) Processing helix chain 'AB' and resid 77 through 101 removed outlier: 3.751A pdb=" N LEUAB 82 " --> pdb=" O PROAB 78 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N VALAB 96 " --> pdb=" O VALAB 92 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N ARGAB 97 " --> pdb=" O GLNAB 93 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N ARGAB 98 " --> pdb=" O GLUAB 94 " (cutoff:3.500A) Processing helix chain 'AB' and resid 122 through 127 Processing helix chain 'AB' and resid 130 through 147 removed outlier: 3.853A pdb=" N ALAAB 139 " --> pdb=" O GLUAB 135 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ILEAB 140 " --> pdb=" O GLNAB 136 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ARGAB 143 " --> pdb=" O ALAAB 139 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N LYSAB 147 " --> pdb=" O ARGAB 143 " (cutoff:3.500A) Processing helix chain 'AB' and resid 168 through 184 removed outlier: 3.541A pdb=" N PHEAB 172 " --> pdb=" O PROAB 168 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLNAB 181 " --> pdb=" O GLNAB 177 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N LYSAB 182 " --> pdb=" O ASPAB 178 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N SERAB 183 " --> pdb=" O VALAB 179 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ILEAB 184 " --> pdb=" O ALAAB 180 " (cutoff:3.500A) Processing helix chain 'AB' and resid 186 through 201 removed outlier: 3.583A pdb=" N VALAB 194 " --> pdb=" O ARGAB 190 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LEUAB 196 " --> pdb=" O VALAB 192 " (cutoff:3.500A) removed outlier: 4.499A pdb=" N TYRAB 199 " --> pdb=" O GLUAB 195 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N GLUAB 200 " --> pdb=" O LEUAB 196 " (cutoff:3.500A) Processing helix chain 'AB' and resid 203 through 208 Processing helix chain 'AB' and resid 210 through 214 removed outlier: 3.659A pdb=" N LEUAB 213 " --> pdb=" O ILEAB 210 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N LYSAB 214 " --> pdb=" O LYSAB 211 " (cutoff:3.500A) No H-bonds generated for 'chain 'AB' and resid 210 through 214' Processing helix chain 'AB' and resid 223 through 228 removed outlier: 4.002A pdb=" N TYRAB 227 " --> pdb=" O VALAB 223 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N VALAB 228 " --> pdb=" O ILEAB 224 " (cutoff:3.500A) No H-bonds generated for 'chain 'AB' and resid 223 through 228' Processing helix chain 'AB' and resid 229 through 232 removed outlier: 3.508A pdb=" N ASPAB 232 " --> pdb=" O LYSAB 229 " (cutoff:3.500A) No H-bonds generated for 'chain 'AB' and resid 229 through 232' Processing helix chain 'AC' and resid 29 through 44 removed outlier: 3.697A pdb=" N LYSAC 37 " --> pdb=" O LEUAC 33 " (cutoff:3.500A) removed outlier: 4.828A pdb=" N GLYAC 39 " --> pdb=" O ASPAC 35 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N GLNAC 42 " --> pdb=" O GLUAC 38 " (cutoff:3.500A) Processing helix chain 'AC' and resid 47 through 61 removed outlier: 3.664A pdb=" N ASPAC 55 " --> pdb=" O ARGAC 51 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N SERAC 56 " --> pdb=" O THRAC 52 " (cutoff:3.500A) Processing helix chain 'AC' and resid 64 through 76 removed outlier: 3.536A pdb=" N TRPAC 68 " --> pdb=" O ILEAC 64 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N GLUAC 69 " --> pdb=" O PROAC 65 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N LEUAC 76 " --> pdb=" O ALAAC 72 " (cutoff:3.500A) Processing helix chain 'AC' and resid 77 through 101 removed outlier: 3.890A pdb=" N LEUAC 82 " --> pdb=" O PROAC 78 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N GLNAC 83 " --> pdb=" O SERAC 79 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N GLUAC 94 " --> pdb=" O ASPAC 90 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N ALAAC 101 " --> pdb=" O ARGAC 97 " (cutoff:3.500A) Processing helix chain 'AC' and resid 122 through 127 Processing helix chain 'AC' and resid 130 through 147 removed outlier: 3.724A pdb=" N GLNAC 136 " --> pdb=" O GLUAC 132 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N ALAAC 139 " --> pdb=" O GLUAC 135 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N LYSAC 147 " --> pdb=" O ARGAC 143 " (cutoff:3.500A) Processing helix chain 'AC' and resid 168 through 184 removed outlier: 3.746A pdb=" N PHEAC 172 " --> pdb=" O PROAC 168 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N ALAAC 180 " --> pdb=" O LEUAC 176 " (cutoff:3.500A) Processing helix chain 'AC' and resid 186 through 201 removed outlier: 3.503A pdb=" N VALAC 194 " --> pdb=" O ARGAC 190 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N GLUAC 195 " --> pdb=" O LYSAC 191 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N LEUAC 196 " --> pdb=" O VALAC 192 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N TYRAC 199 " --> pdb=" O GLUAC 195 " (cutoff:3.500A) Processing helix chain 'AC' and resid 222 through 231 removed outlier: 3.658A pdb=" N GLUAC 226 " --> pdb=" O ASPAC 222 " (cutoff:3.500A) Processing helix chain 'AD' and resid 29 through 43 removed outlier: 3.601A pdb=" N ASPAD 35 " --> pdb=" O LYSAD 31 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N METAD 36 " --> pdb=" O METAD 32 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LYSAD 37 " --> pdb=" O LEUAD 33 " (cutoff:3.500A) Processing helix chain 'AD' and resid 47 through 61 removed outlier: 3.536A pdb=" N THRAD 52 " --> pdb=" O PROAD 48 " (cutoff:3.500A) Processing helix chain 'AD' and resid 64 through 74 removed outlier: 3.530A pdb=" N TRPAD 68 " --> pdb=" O ILEAD 64 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLUAD 69 " --> pdb=" O PROAD 65 " (cutoff:3.500A) Processing helix chain 'AD' and resid 77 through 98 removed outlier: 4.073A pdb=" N LEUAD 82 " --> pdb=" O PROAD 78 " (cutoff:3.500A) removed outlier: 4.458A pdb=" N GLNAD 83 " --> pdb=" O SERAD 79 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ARGAD 98 " --> pdb=" O GLUAD 94 " (cutoff:3.500A) Processing helix chain 'AD' and resid 122 through 127 Processing helix chain 'AD' and resid 130 through 146 removed outlier: 3.651A pdb=" N GLUAD 146 " --> pdb=" O LEUAD 142 " (cutoff:3.500A) Processing helix chain 'AD' and resid 168 through 183 Processing helix chain 'AD' and resid 186 through 201 removed outlier: 4.021A pdb=" N VALAD 192 " --> pdb=" O LYSAD 188 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N VALAD 194 " --> pdb=" O ARGAD 190 " (cutoff:3.500A) removed outlier: 5.354A pdb=" N GLUAD 195 " --> pdb=" O LYSAD 191 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N TYRAD 199 " --> pdb=" O GLUAD 195 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N GLUAD 200 " --> pdb=" O LEUAD 196 " (cutoff:3.500A) Processing helix chain 'AD' and resid 203 through 211 Processing helix chain 'AD' and resid 212 through 214 No H-bonds generated for 'chain 'AD' and resid 212 through 214' Processing helix chain 'AD' and resid 222 through 230 removed outlier: 3.814A pdb=" N GLUAD 226 " --> pdb=" O ASPAD 222 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ALAAD 230 " --> pdb=" O GLUAD 226 " (cutoff:3.500A) Processing helix chain 'AE' and resid 30 through 44 removed outlier: 3.732A pdb=" N METAE 36 " --> pdb=" O METAE 32 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N GLNAE 42 " --> pdb=" O GLUAE 38 " (cutoff:3.500A) Processing helix chain 'AE' and resid 47 through 60 removed outlier: 3.558A pdb=" N THRAE 52 " --> pdb=" O PROAE 48 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLYAE 60 " --> pdb=" O SERAE 56 " (cutoff:3.500A) Processing helix chain 'AE' and resid 64 through 74 removed outlier: 3.762A pdb=" N GLUAE 69 " --> pdb=" O PROAE 65 " (cutoff:3.500A) Processing helix chain 'AE' and resid 77 through 93 removed outlier: 3.897A pdb=" N LEUAE 82 " --> pdb=" O PROAE 78 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N GLNAE 83 " --> pdb=" O SERAE 79 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N THRAE 86 " --> pdb=" O LEUAE 82 " (cutoff:3.500A) Processing helix chain 'AE' and resid 95 through 99 Processing helix chain 'AE' and resid 109 through 114 removed outlier: 3.924A pdb=" N LEUAE 113 " --> pdb=" O ASPAE 109 " (cutoff:3.500A) Processing helix chain 'AE' and resid 122 through 127 Processing helix chain 'AE' and resid 130 through 145 removed outlier: 3.742A pdb=" N ARGAE 143 " --> pdb=" O ALAAE 139 " (cutoff:3.500A) Processing helix chain 'AE' and resid 146 through 148 No H-bonds generated for 'chain 'AE' and resid 146 through 148' Processing helix chain 'AE' and resid 168 through 184 removed outlier: 3.621A pdb=" N PHEAE 172 " --> pdb=" O PROAE 168 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N ARGAE 175 " --> pdb=" O ASPAE 171 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N LYSAE 182 " --> pdb=" O ASPAE 178 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ILEAE 184 " --> pdb=" O ALAAE 180 " (cutoff:3.500A) Processing helix chain 'AE' and resid 186 through 201 removed outlier: 4.006A pdb=" N VALAE 192 " --> pdb=" O LYSAE 188 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ILEAE 193 " --> pdb=" O ALAAE 189 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N VALAE 194 " --> pdb=" O ARGAE 190 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N GLUAE 195 " --> pdb=" O LYSAE 191 " (cutoff:3.500A) removed outlier: 4.151A pdb=" N LEUAE 196 " --> pdb=" O VALAE 192 " (cutoff:3.500A) removed outlier: 4.380A pdb=" N TYRAE 199 " --> pdb=" O GLUAE 195 " (cutoff:3.500A) Processing helix chain 'AE' and resid 203 through 211 removed outlier: 3.744A pdb=" N ALAAE 209 " --> pdb=" O GLUAE 205 " (cutoff:3.500A) Processing helix chain 'AE' and resid 212 through 214 No H-bonds generated for 'chain 'AE' and resid 212 through 214' Processing helix chain 'AE' and resid 222 through 230 removed outlier: 3.538A pdb=" N GLUAE 226 " --> pdb=" O ASPAE 222 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VALAE 228 " --> pdb=" O ILEAE 224 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N ALAAE 230 " --> pdb=" O GLUAE 226 " (cutoff:3.500A) Processing helix chain 'AF' and resid 29 through 43 removed outlier: 3.502A pdb=" N LEUAF 33 " --> pdb=" O SERAF 29 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N GLNAF 42 " --> pdb=" O GLUAF 38 " (cutoff:3.500A) Processing helix chain 'AF' and resid 47 through 60 removed outlier: 3.620A pdb=" N THRAF 52 " --> pdb=" O PROAF 48 " (cutoff:3.500A) Processing helix chain 'AF' and resid 64 through 74 Processing helix chain 'AF' and resid 77 through 101 removed outlier: 4.088A pdb=" N LEUAF 82 " --> pdb=" O PROAF 78 " (cutoff:3.500A) removed outlier: 4.453A pdb=" N GLNAF 83 " --> pdb=" O SERAF 79 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N GLUAF 94 " --> pdb=" O ASPAF 90 " (cutoff:3.500A) Processing helix chain 'AF' and resid 109 through 115 removed outlier: 3.917A pdb=" N LEUAF 113 " --> pdb=" O ASPAF 109 " (cutoff:3.500A) Processing helix chain 'AF' and resid 122 through 127 Processing helix chain 'AF' and resid 130 through 145 removed outlier: 3.794A pdb=" N ARGAF 143 " --> pdb=" O ALAAF 139 " (cutoff:3.500A) Processing helix chain 'AF' and resid 146 through 148 No H-bonds generated for 'chain 'AF' and resid 146 through 148' Processing helix chain 'AF' and resid 157 through 161 removed outlier: 3.815A pdb=" N VALAF 161 " --> pdb=" O PHEAF 158 " (cutoff:3.500A) Processing helix chain 'AF' and resid 168 through 183 removed outlier: 3.607A pdb=" N PHEAF 172 " --> pdb=" O PROAF 168 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N GLNAF 181 " --> pdb=" O GLNAF 177 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N LYSAF 182 " --> pdb=" O ASPAF 178 " (cutoff:3.500A) Processing helix chain 'AF' and resid 186 through 201 removed outlier: 3.588A pdb=" N ILEAF 193 " --> pdb=" O ALAAF 189 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N VALAF 194 " --> pdb=" O ARGAF 190 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N GLUAF 195 " --> pdb=" O LYSAF 191 " (cutoff:3.500A) removed outlier: 4.191A pdb=" N LEUAF 196 " --> pdb=" O VALAF 192 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N TYRAF 199 " --> pdb=" O GLUAF 195 " (cutoff:3.500A) Processing helix chain 'AF' and resid 203 through 211 Processing helix chain 'AF' and resid 212 through 214 No H-bonds generated for 'chain 'AF' and resid 212 through 214' Processing helix chain 'AF' and resid 222 through 230 removed outlier: 3.618A pdb=" N GLUAF 226 " --> pdb=" O ASPAF 222 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N ALAAF 230 " --> pdb=" O GLUAF 226 " (cutoff:3.500A) Processing helix chain 'AG' and resid 29 through 43 removed outlier: 3.650A pdb=" N LEUAG 33 " --> pdb=" O SERAG 29 " (cutoff:3.500A) Processing helix chain 'AG' and resid 47 through 60 removed outlier: 3.648A pdb=" N THRAG 52 " --> pdb=" O PROAG 48 " (cutoff:3.500A) Processing helix chain 'AG' and resid 64 through 76 removed outlier: 3.700A pdb=" N GLUAG 69 " --> pdb=" O PROAG 65 " (cutoff:3.500A) Processing helix chain 'AG' and resid 77 through 101 removed outlier: 3.628A pdb=" N LEUAG 82 " --> pdb=" O PROAG 78 " (cutoff:3.500A) removed outlier: 4.175A pdb=" N ARGAG 97 " --> pdb=" O GLNAG 93 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ARGAG 98 " --> pdb=" O GLUAG 94 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ARGAG 100 " --> pdb=" O VALAG 96 " (cutoff:3.500A) Processing helix chain 'AG' and resid 109 through 114 Processing helix chain 'AG' and resid 122 through 127 Processing helix chain 'AG' and resid 130 through 146 removed outlier: 3.534A pdb=" N LEUAG 142 " --> pdb=" O ARGAG 138 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ARGAG 143 " --> pdb=" O ALAAG 139 " (cutoff:3.500A) Processing helix chain 'AG' and resid 169 through 183 removed outlier: 3.813A pdb=" N ARGAG 175 " --> pdb=" O ASPAG 171 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N ASPAG 178 " --> pdb=" O ALAAG 174 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N GLNAG 181 " --> pdb=" O GLNAG 177 " (cutoff:3.500A) Processing helix chain 'AG' and resid 187 through 201 removed outlier: 4.106A pdb=" N LYSAG 191 " --> pdb=" O GLUAG 187 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N VALAG 192 " --> pdb=" O LYSAG 188 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ILEAG 193 " --> pdb=" O ALAAG 189 " (cutoff:3.500A) removed outlier: 4.299A pdb=" N LEUAG 196 " --> pdb=" O VALAG 192 " (cutoff:3.500A) removed outlier: 4.344A pdb=" N TYRAG 199 " --> pdb=" O GLUAG 195 " (cutoff:3.500A) Processing helix chain 'AG' and resid 203 through 211 removed outlier: 3.558A pdb=" N LYSAG 211 " --> pdb=" O GLNAG 207 " (cutoff:3.500A) Processing helix chain 'AG' and resid 212 through 214 No H-bonds generated for 'chain 'AG' and resid 212 through 214' Processing helix chain 'AG' and resid 222 through 231 Processing helix chain 'AH' and resid 29 through 43 removed outlier: 3.989A pdb=" N LEUAH 33 " --> pdb=" O SERAH 29 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N LYSAH 34 " --> pdb=" O ILEAH 30 " (cutoff:3.500A) Processing helix chain 'AH' and resid 47 through 60 removed outlier: 3.627A pdb=" N THRAH 52 " --> pdb=" O PROAH 48 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N GLYAH 60 " --> pdb=" O SERAH 56 " (cutoff:3.500A) Processing helix chain 'AH' and resid 64 through 74 Processing helix chain 'AH' and resid 77 through 97 removed outlier: 4.107A pdb=" N LEUAH 82 " --> pdb=" O PROAH 78 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N GLNAH 83 " --> pdb=" O SERAH 79 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N ARGAH 97 " --> pdb=" O GLNAH 93 " (cutoff:3.500A) Processing helix chain 'AH' and resid 109 through 114 removed outlier: 4.113A pdb=" N LEUAH 113 " --> pdb=" O ASPAH 109 " (cutoff:3.500A) Processing helix chain 'AH' and resid 122 through 127 Processing helix chain 'AH' and resid 130 through 146 removed outlier: 3.978A pdb=" N GLNAH 136 " --> pdb=" O GLUAH 132 " (cutoff:3.500A) Processing helix chain 'AH' and resid 169 through 184 removed outlier: 3.673A pdb=" N ARGAH 175 " --> pdb=" O ASPAH 171 " (cutoff:3.500A) Processing helix chain 'AH' and resid 186 through 201 removed outlier: 3.856A pdb=" N VALAH 192 " --> pdb=" O LYSAH 188 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ILEAH 193 " --> pdb=" O ALAAH 189 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N VALAH 194 " --> pdb=" O ARGAH 190 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N LEUAH 196 " --> pdb=" O VALAH 192 " (cutoff:3.500A) removed outlier: 4.712A pdb=" N TYRAH 199 " --> pdb=" O GLUAH 195 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N GLUAH 200 " --> pdb=" O LEUAH 196 " (cutoff:3.500A) Processing helix chain 'AH' and resid 203 through 211 removed outlier: 3.572A pdb=" N LYSAH 211 " --> pdb=" O GLNAH 207 " (cutoff:3.500A) Processing helix chain 'AH' and resid 212 through 214 No H-bonds generated for 'chain 'AH' and resid 212 through 214' Processing helix chain 'AH' and resid 222 through 231 removed outlier: 3.652A pdb=" N GLUAH 226 " --> pdb=" O ASPAH 222 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N LYSAH 229 " --> pdb=" O SERAH 225 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N CYSAH 231 " --> pdb=" O TYRAH 227 " (cutoff:3.500A) Processing helix chain 'AI' and resid 29 through 44 removed outlier: 3.750A pdb=" N LEUAI 33 " --> pdb=" O SERAI 29 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N GLNAI 42 " --> pdb=" O GLUAI 38 " (cutoff:3.500A) Processing helix chain 'AI' and resid 47 through 59 Processing helix chain 'AI' and resid 64 through 74 removed outlier: 3.501A pdb=" N TRPAI 68 " --> pdb=" O ILEAI 64 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N GLUAI 69 " --> pdb=" O PROAI 65 " (cutoff:3.500A) Processing helix chain 'AI' and resid 77 through 98 removed outlier: 3.908A pdb=" N LEUAI 82 " --> pdb=" O PROAI 78 " (cutoff:3.500A) removed outlier: 4.274A pdb=" N GLNAI 83 " --> pdb=" O SERAI 79 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ARGAI 97 " --> pdb=" O GLNAI 93 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ARGAI 98 " --> pdb=" O GLUAI 94 " (cutoff:3.500A) Processing helix chain 'AI' and resid 109 through 114 removed outlier: 3.963A pdb=" N LEUAI 113 " --> pdb=" O ASPAI 109 " (cutoff:3.500A) Processing helix chain 'AI' and resid 122 through 127 Processing helix chain 'AI' and resid 130 through 146 removed outlier: 4.032A pdb=" N ALAAI 139 " --> pdb=" O GLUAI 135 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ILEAI 140 " --> pdb=" O GLNAI 136 " (cutoff:3.500A) Processing helix chain 'AI' and resid 168 through 183 removed outlier: 3.755A pdb=" N ARGAI 175 " --> pdb=" O ASPAI 171 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N LEUAI 176 " --> pdb=" O PHEAI 172 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N ASPAI 178 " --> pdb=" O ALAAI 174 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N GLNAI 181 " --> pdb=" O GLNAI 177 " (cutoff:3.500A) Processing helix chain 'AI' and resid 186 through 201 removed outlier: 3.625A pdb=" N VALAI 192 " --> pdb=" O LYSAI 188 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ILEAI 193 " --> pdb=" O ALAAI 189 " (cutoff:3.500A) removed outlier: 4.495A pdb=" N TYRAI 199 " --> pdb=" O GLUAI 195 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N GLUAI 200 " --> pdb=" O LEUAI 196 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ASNAI 201 " --> pdb=" O METAI 197 " (cutoff:3.500A) Processing helix chain 'AI' and resid 203 through 211 Processing helix chain 'AI' and resid 212 through 214 No H-bonds generated for 'chain 'AI' and resid 212 through 214' Processing helix chain 'AI' and resid 222 through 231 removed outlier: 3.694A pdb=" N GLUAI 226 " --> pdb=" O ASPAI 222 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N CYSAI 231 " --> pdb=" O TYRAI 227 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 29 through 44 removed outlier: 3.549A pdb=" N LEUAJ 33 " --> pdb=" O SERAJ 29 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N GLNAJ 42 " --> pdb=" O GLUAJ 38 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 47 through 59 removed outlier: 3.502A pdb=" N THRAJ 52 " --> pdb=" O PROAJ 48 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 66 through 74 removed outlier: 3.524A pdb=" N ILEAJ 70 " --> pdb=" O TYRAJ 66 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 77 through 96 removed outlier: 3.800A pdb=" N LEUAJ 82 " --> pdb=" O PROAJ 78 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N GLNAJ 83 " --> pdb=" O SERAJ 79 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N GLNAJ 93 " --> pdb=" O ILEAJ 89 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N GLUAJ 94 " --> pdb=" O ASPAJ 90 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 97 through 99 No H-bonds generated for 'chain 'AJ' and resid 97 through 99' Processing helix chain 'AJ' and resid 109 through 114 removed outlier: 4.158A pdb=" N LEUAJ 113 " --> pdb=" O ASPAJ 109 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 122 through 127 Processing helix chain 'AJ' and resid 130 through 146 removed outlier: 3.680A pdb=" N ALAAJ 139 " --> pdb=" O GLUAJ 135 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N ILEAJ 140 " --> pdb=" O GLNAJ 136 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEUAJ 142 " --> pdb=" O ARGAJ 138 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N ARGAJ 143 " --> pdb=" O ALAAJ 139 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLUAJ 146 " --> pdb=" O LEUAJ 142 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 168 through 183 removed outlier: 3.539A pdb=" N PHEAJ 172 " --> pdb=" O PROAJ 168 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N ARGAJ 175 " --> pdb=" O ASPAJ 171 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N ASPAJ 178 " --> pdb=" O ALAAJ 174 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N GLNAJ 181 " --> pdb=" O GLNAJ 177 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N LYSAJ 182 " --> pdb=" O ASPAJ 178 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 186 through 195 removed outlier: 3.568A pdb=" N LYSAJ 191 " --> pdb=" O GLUAJ 187 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N VALAJ 192 " --> pdb=" O LYSAJ 188 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N ILEAJ 193 " --> pdb=" O ALAAJ 189 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N GLUAJ 195 " --> pdb=" O LYSAJ 191 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 196 through 201 removed outlier: 3.657A pdb=" N GLUAJ 200 " --> pdb=" O LEUAJ 196 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 203 through 211 removed outlier: 3.553A pdb=" N LYSAJ 211 " --> pdb=" O GLNAJ 207 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 212 through 214 No H-bonds generated for 'chain 'AJ' and resid 212 through 214' Processing helix chain 'AJ' and resid 222 through 231 removed outlier: 3.637A pdb=" N GLUAJ 226 " --> pdb=" O ASPAJ 222 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N ALAAJ 230 " --> pdb=" O GLUAJ 226 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N CYSAJ 231 " --> pdb=" O TYRAJ 227 " (cutoff:3.500A) Processing helix chain 'AK' and resid 29 through 43 removed outlier: 3.807A pdb=" N LYSAK 37 " --> pdb=" O LEUAK 33 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N GLUAK 38 " --> pdb=" O LYSAK 34 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N GLYAK 39 " --> pdb=" O ASPAK 35 " (cutoff:3.500A) Processing helix chain 'AK' and resid 47 through 61 removed outlier: 3.612A pdb=" N SERAK 56 " --> pdb=" O THRAK 52 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N HISAK 61 " --> pdb=" O ILEAK 57 " (cutoff:3.500A) Processing helix chain 'AK' and resid 64 through 76 removed outlier: 3.676A pdb=" N TRPAK 68 " --> pdb=" O ILEAK 64 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUAK 69 " --> pdb=" O PROAK 65 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N SERAK 74 " --> pdb=" O ILEAK 70 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N SERAK 75 " --> pdb=" O LEUAK 71 " (cutoff:3.500A) Processing helix chain 'AK' and resid 77 through 101 removed outlier: 3.751A pdb=" N LEUAK 82 " --> pdb=" O PROAK 78 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N VALAK 96 " --> pdb=" O VALAK 92 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N ARGAK 97 " --> pdb=" O GLNAK 93 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N ARGAK 98 " --> pdb=" O GLUAK 94 " (cutoff:3.500A) Processing helix chain 'AK' and resid 122 through 127 Processing helix chain 'AK' and resid 130 through 147 removed outlier: 3.853A pdb=" N ALAAK 139 " --> pdb=" O GLUAK 135 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ILEAK 140 " --> pdb=" O GLNAK 136 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N ARGAK 143 " --> pdb=" O ALAAK 139 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N LYSAK 147 " --> pdb=" O ARGAK 143 " (cutoff:3.500A) Processing helix chain 'AK' and resid 168 through 184 removed outlier: 3.541A pdb=" N PHEAK 172 " --> pdb=" O PROAK 168 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLNAK 181 " --> pdb=" O GLNAK 177 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N LYSAK 182 " --> pdb=" O ASPAK 178 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N SERAK 183 " --> pdb=" O VALAK 179 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ILEAK 184 " --> pdb=" O ALAAK 180 " (cutoff:3.500A) Processing helix chain 'AK' and resid 186 through 201 removed outlier: 3.583A pdb=" N VALAK 194 " --> pdb=" O ARGAK 190 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LEUAK 196 " --> pdb=" O VALAK 192 " (cutoff:3.500A) removed outlier: 4.498A pdb=" N TYRAK 199 " --> pdb=" O GLUAK 195 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N GLUAK 200 " --> pdb=" O LEUAK 196 " (cutoff:3.500A) Processing helix chain 'AK' and resid 203 through 208 Processing helix chain 'AK' and resid 210 through 214 removed outlier: 3.659A pdb=" N LEUAK 213 " --> pdb=" O ILEAK 210 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N LYSAK 214 " --> pdb=" O LYSAK 211 " (cutoff:3.500A) No H-bonds generated for 'chain 'AK' and resid 210 through 214' Processing helix chain 'AK' and resid 223 through 228 removed outlier: 4.003A pdb=" N TYRAK 227 " --> pdb=" O VALAK 223 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N VALAK 228 " --> pdb=" O ILEAK 224 " (cutoff:3.500A) No H-bonds generated for 'chain 'AK' and resid 223 through 228' Processing helix chain 'AK' and resid 229 through 232 removed outlier: 3.507A pdb=" N ASPAK 232 " --> pdb=" O LYSAK 229 " (cutoff:3.500A) No H-bonds generated for 'chain 'AK' and resid 229 through 232' Processing helix chain 'AL' and resid 29 through 44 removed outlier: 3.697A pdb=" N LYSAL 37 " --> pdb=" O LEUAL 33 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N GLYAL 39 " --> pdb=" O ASPAL 35 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N GLNAL 42 " --> pdb=" O GLUAL 38 " (cutoff:3.500A) Processing helix chain 'AL' and resid 47 through 61 removed outlier: 3.665A pdb=" N ASPAL 55 " --> pdb=" O ARGAL 51 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N SERAL 56 " --> pdb=" O THRAL 52 " (cutoff:3.500A) Processing helix chain 'AL' and resid 64 through 76 removed outlier: 3.537A pdb=" N TRPAL 68 " --> pdb=" O ILEAL 64 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N GLUAL 69 " --> pdb=" O PROAL 65 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N LEUAL 76 " --> pdb=" O ALAAL 72 " (cutoff:3.500A) Processing helix chain 'AL' and resid 77 through 101 removed outlier: 3.890A pdb=" N LEUAL 82 " --> pdb=" O PROAL 78 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N GLNAL 83 " --> pdb=" O SERAL 79 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N GLUAL 94 " --> pdb=" O ASPAL 90 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N ALAAL 101 " --> pdb=" O ARGAL 97 " (cutoff:3.500A) Processing helix chain 'AL' and resid 122 through 127 Processing helix chain 'AL' and resid 130 through 147 removed outlier: 3.724A pdb=" N GLNAL 136 " --> pdb=" O GLUAL 132 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N ALAAL 139 " --> pdb=" O GLUAL 135 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N LYSAL 147 " --> pdb=" O ARGAL 143 " (cutoff:3.500A) Processing helix chain 'AL' and resid 168 through 184 removed outlier: 3.746A pdb=" N PHEAL 172 " --> pdb=" O PROAL 168 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ALAAL 180 " --> pdb=" O LEUAL 176 " (cutoff:3.500A) Processing helix chain 'AL' and resid 186 through 201 removed outlier: 3.504A pdb=" N VALAL 194 " --> pdb=" O ARGAL 190 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N GLUAL 195 " --> pdb=" O LYSAL 191 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N LEUAL 196 " --> pdb=" O VALAL 192 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N TYRAL 199 " --> pdb=" O GLUAL 195 " (cutoff:3.500A) Processing helix chain 'AL' and resid 222 through 231 removed outlier: 3.659A pdb=" N GLUAL 226 " --> pdb=" O ASPAL 222 " (cutoff:3.500A) Processing helix chain 'AM' and resid 29 through 43 removed outlier: 3.600A pdb=" N ASPAM 35 " --> pdb=" O LYSAM 31 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N METAM 36 " --> pdb=" O METAM 32 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N LYSAM 37 " --> pdb=" O LEUAM 33 " (cutoff:3.500A) Processing helix chain 'AM' and resid 47 through 61 removed outlier: 3.536A pdb=" N THRAM 52 " --> pdb=" O PROAM 48 " (cutoff:3.500A) Processing helix chain 'AM' and resid 64 through 74 removed outlier: 3.530A pdb=" N TRPAM 68 " --> pdb=" O ILEAM 64 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N GLUAM 69 " --> pdb=" O PROAM 65 " (cutoff:3.500A) Processing helix chain 'AM' and resid 77 through 98 removed outlier: 4.074A pdb=" N LEUAM 82 " --> pdb=" O PROAM 78 " (cutoff:3.500A) removed outlier: 4.458A pdb=" N GLNAM 83 " --> pdb=" O SERAM 79 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ARGAM 98 " --> pdb=" O GLUAM 94 " (cutoff:3.500A) Processing helix chain 'AM' and resid 122 through 127 Processing helix chain 'AM' and resid 130 through 146 removed outlier: 3.651A pdb=" N GLUAM 146 " --> pdb=" O LEUAM 142 " (cutoff:3.500A) Processing helix chain 'AM' and resid 168 through 183 Processing helix chain 'AM' and resid 186 through 201 removed outlier: 4.022A pdb=" N VALAM 192 " --> pdb=" O LYSAM 188 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N VALAM 194 " --> pdb=" O ARGAM 190 " (cutoff:3.500A) removed outlier: 5.354A pdb=" N GLUAM 195 " --> pdb=" O LYSAM 191 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N TYRAM 199 " --> pdb=" O GLUAM 195 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N GLUAM 200 " --> pdb=" O LEUAM 196 " (cutoff:3.500A) Processing helix chain 'AM' and resid 203 through 211 Processing helix chain 'AM' and resid 212 through 214 No H-bonds generated for 'chain 'AM' and resid 212 through 214' Processing helix chain 'AM' and resid 222 through 230 removed outlier: 3.813A pdb=" N GLUAM 226 " --> pdb=" O ASPAM 222 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ALAAM 230 " --> pdb=" O GLUAM 226 " (cutoff:3.500A) Processing helix chain 'AN' and resid 30 through 44 removed outlier: 3.731A pdb=" N METAN 36 " --> pdb=" O METAN 32 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N GLNAN 42 " --> pdb=" O GLUAN 38 " (cutoff:3.500A) Processing helix chain 'AN' and resid 47 through 60 removed outlier: 3.558A pdb=" N THRAN 52 " --> pdb=" O PROAN 48 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLYAN 60 " --> pdb=" O SERAN 56 " (cutoff:3.500A) Processing helix chain 'AN' and resid 64 through 74 removed outlier: 3.763A pdb=" N GLUAN 69 " --> pdb=" O PROAN 65 " (cutoff:3.500A) Processing helix chain 'AN' and resid 77 through 93 removed outlier: 3.897A pdb=" N LEUAN 82 " --> pdb=" O PROAN 78 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N GLNAN 83 " --> pdb=" O SERAN 79 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N THRAN 86 " --> pdb=" O LEUAN 82 " (cutoff:3.500A) Processing helix chain 'AN' and resid 95 through 99 Processing helix chain 'AN' and resid 109 through 114 removed outlier: 3.923A pdb=" N LEUAN 113 " --> pdb=" O ASPAN 109 " (cutoff:3.500A) Processing helix chain 'AN' and resid 122 through 127 Processing helix chain 'AN' and resid 130 through 145 removed outlier: 3.743A pdb=" N ARGAN 143 " --> pdb=" O ALAAN 139 " (cutoff:3.500A) Processing helix chain 'AN' and resid 146 through 148 No H-bonds generated for 'chain 'AN' and resid 146 through 148' Processing helix chain 'AN' and resid 168 through 184 removed outlier: 3.621A pdb=" N PHEAN 172 " --> pdb=" O PROAN 168 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N ARGAN 175 " --> pdb=" O ASPAN 171 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N LYSAN 182 " --> pdb=" O ASPAN 178 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ILEAN 184 " --> pdb=" O ALAAN 180 " (cutoff:3.500A) Processing helix chain 'AN' and resid 186 through 201 removed outlier: 4.006A pdb=" N VALAN 192 " --> pdb=" O LYSAN 188 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N ILEAN 193 " --> pdb=" O ALAAN 189 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N VALAN 194 " --> pdb=" O ARGAN 190 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N GLUAN 195 " --> pdb=" O LYSAN 191 " (cutoff:3.500A) removed outlier: 4.151A pdb=" N LEUAN 196 " --> pdb=" O VALAN 192 " (cutoff:3.500A) removed outlier: 4.380A pdb=" N TYRAN 199 " --> pdb=" O GLUAN 195 " (cutoff:3.500A) Processing helix chain 'AN' and resid 203 through 211 removed outlier: 3.743A pdb=" N ALAAN 209 " --> pdb=" O GLUAN 205 " (cutoff:3.500A) Processing helix chain 'AN' and resid 212 through 214 No H-bonds generated for 'chain 'AN' and resid 212 through 214' Processing helix chain 'AN' and resid 222 through 230 removed outlier: 3.539A pdb=" N GLUAN 226 " --> pdb=" O ASPAN 222 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VALAN 228 " --> pdb=" O ILEAN 224 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N ALAAN 230 " --> pdb=" O GLUAN 226 " (cutoff:3.500A) Processing helix chain 'AO' and resid 29 through 43 removed outlier: 3.501A pdb=" N LEUAO 33 " --> pdb=" O SERAO 29 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N GLNAO 42 " --> pdb=" O GLUAO 38 " (cutoff:3.500A) Processing helix chain 'AO' and resid 47 through 60 removed outlier: 3.620A pdb=" N THRAO 52 " --> pdb=" O PROAO 48 " (cutoff:3.500A) Processing helix chain 'AO' and resid 64 through 74 Processing helix chain 'AO' and resid 77 through 101 removed outlier: 4.087A pdb=" N LEUAO 82 " --> pdb=" O PROAO 78 " (cutoff:3.500A) removed outlier: 4.453A pdb=" N GLNAO 83 " --> pdb=" O SERAO 79 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N GLUAO 94 " --> pdb=" O ASPAO 90 " (cutoff:3.500A) Processing helix chain 'AO' and resid 109 through 115 removed outlier: 3.918A pdb=" N LEUAO 113 " --> pdb=" O ASPAO 109 " (cutoff:3.500A) Processing helix chain 'AO' and resid 122 through 127 Processing helix chain 'AO' and resid 130 through 145 removed outlier: 3.794A pdb=" N ARGAO 143 " --> pdb=" O ALAAO 139 " (cutoff:3.500A) Processing helix chain 'AO' and resid 146 through 148 No H-bonds generated for 'chain 'AO' and resid 146 through 148' Processing helix chain 'AO' and resid 157 through 161 removed outlier: 3.816A pdb=" N VALAO 161 " --> pdb=" O PHEAO 158 " (cutoff:3.500A) Processing helix chain 'AO' and resid 168 through 183 removed outlier: 3.607A pdb=" N PHEAO 172 " --> pdb=" O PROAO 168 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N GLNAO 181 " --> pdb=" O GLNAO 177 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N LYSAO 182 " --> pdb=" O ASPAO 178 " (cutoff:3.500A) Processing helix chain 'AO' and resid 186 through 201 removed outlier: 3.588A pdb=" N ILEAO 193 " --> pdb=" O ALAAO 189 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N VALAO 194 " --> pdb=" O ARGAO 190 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N GLUAO 195 " --> pdb=" O LYSAO 191 " (cutoff:3.500A) removed outlier: 4.192A pdb=" N LEUAO 196 " --> pdb=" O VALAO 192 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N TYRAO 199 " --> pdb=" O GLUAO 195 " (cutoff:3.500A) Processing helix chain 'AO' and resid 203 through 211 Processing helix chain 'AO' and resid 212 through 214 No H-bonds generated for 'chain 'AO' and resid 212 through 214' Processing helix chain 'AO' and resid 222 through 230 removed outlier: 3.618A pdb=" N GLUAO 226 " --> pdb=" O ASPAO 222 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N ALAAO 230 " --> pdb=" O GLUAO 226 " (cutoff:3.500A) Processing helix chain 'AP' and resid 29 through 43 removed outlier: 3.650A pdb=" N LEUAP 33 " --> pdb=" O SERAP 29 " (cutoff:3.500A) Processing helix chain 'AP' and resid 47 through 60 removed outlier: 3.648A pdb=" N THRAP 52 " --> pdb=" O PROAP 48 " (cutoff:3.500A) Processing helix chain 'AP' and resid 64 through 76 removed outlier: 3.699A pdb=" N GLUAP 69 " --> pdb=" O PROAP 65 " (cutoff:3.500A) Processing helix chain 'AP' and resid 77 through 101 removed outlier: 3.629A pdb=" N LEUAP 82 " --> pdb=" O PROAP 78 " (cutoff:3.500A) removed outlier: 4.175A pdb=" N ARGAP 97 " --> pdb=" O GLNAP 93 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ARGAP 98 " --> pdb=" O GLUAP 94 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ARGAP 100 " --> pdb=" O VALAP 96 " (cutoff:3.500A) Processing helix chain 'AP' and resid 109 through 114 Processing helix chain 'AP' and resid 122 through 127 Processing helix chain 'AP' and resid 130 through 146 removed outlier: 3.534A pdb=" N LEUAP 142 " --> pdb=" O ARGAP 138 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N ARGAP 143 " --> pdb=" O ALAAP 139 " (cutoff:3.500A) Processing helix chain 'AP' and resid 169 through 183 removed outlier: 3.815A pdb=" N ARGAP 175 " --> pdb=" O ASPAP 171 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N ASPAP 178 " --> pdb=" O ALAAP 174 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N GLNAP 181 " --> pdb=" O GLNAP 177 " (cutoff:3.500A) Processing helix chain 'AP' and resid 187 through 201 removed outlier: 4.107A pdb=" N LYSAP 191 " --> pdb=" O GLUAP 187 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N VALAP 192 " --> pdb=" O LYSAP 188 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N ILEAP 193 " --> pdb=" O ALAAP 189 " (cutoff:3.500A) removed outlier: 4.300A pdb=" N LEUAP 196 " --> pdb=" O VALAP 192 " (cutoff:3.500A) removed outlier: 4.343A pdb=" N TYRAP 199 " --> pdb=" O GLUAP 195 " (cutoff:3.500A) Processing helix chain 'AP' and resid 203 through 211 removed outlier: 3.559A pdb=" N LYSAP 211 " --> pdb=" O GLNAP 207 " (cutoff:3.500A) Processing helix chain 'AP' and resid 212 through 214 No H-bonds generated for 'chain 'AP' and resid 212 through 214' Processing helix chain 'AP' and resid 222 through 231 Processing helix chain 'AQ' and resid 29 through 43 removed outlier: 3.988A pdb=" N LEUAQ 33 " --> pdb=" O SERAQ 29 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N LYSAQ 34 " --> pdb=" O ILEAQ 30 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 47 through 60 removed outlier: 3.627A pdb=" N THRAQ 52 " --> pdb=" O PROAQ 48 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N GLYAQ 60 " --> pdb=" O SERAQ 56 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 64 through 74 Processing helix chain 'AQ' and resid 77 through 97 removed outlier: 4.107A pdb=" N LEUAQ 82 " --> pdb=" O PROAQ 78 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N GLNAQ 83 " --> pdb=" O SERAQ 79 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N ARGAQ 97 " --> pdb=" O GLNAQ 93 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 109 through 114 removed outlier: 4.114A pdb=" N LEUAQ 113 " --> pdb=" O ASPAQ 109 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 122 through 127 Processing helix chain 'AQ' and resid 130 through 146 removed outlier: 3.978A pdb=" N GLNAQ 136 " --> pdb=" O GLUAQ 132 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 169 through 184 removed outlier: 3.674A pdb=" N ARGAQ 175 " --> pdb=" O ASPAQ 171 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 186 through 201 removed outlier: 3.856A pdb=" N VALAQ 192 " --> pdb=" O LYSAQ 188 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ILEAQ 193 " --> pdb=" O ALAAQ 189 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N VALAQ 194 " --> pdb=" O ARGAQ 190 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N LEUAQ 196 " --> pdb=" O VALAQ 192 " (cutoff:3.500A) removed outlier: 4.712A pdb=" N TYRAQ 199 " --> pdb=" O GLUAQ 195 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N GLUAQ 200 " --> pdb=" O LEUAQ 196 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 203 through 211 removed outlier: 3.572A pdb=" N LYSAQ 211 " --> pdb=" O GLNAQ 207 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 212 through 214 No H-bonds generated for 'chain 'AQ' and resid 212 through 214' Processing helix chain 'AQ' and resid 222 through 231 removed outlier: 3.653A pdb=" N GLUAQ 226 " --> pdb=" O ASPAQ 222 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N LYSAQ 229 " --> pdb=" O SERAQ 225 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N CYSAQ 231 " --> pdb=" O TYRAQ 227 " (cutoff:3.500A) Processing helix chain 'AR' and resid 29 through 44 removed outlier: 3.751A pdb=" N LEUAR 33 " --> pdb=" O SERAR 29 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N GLNAR 42 " --> pdb=" O GLUAR 38 " (cutoff:3.500A) Processing helix chain 'AR' and resid 47 through 59 Processing helix chain 'AR' and resid 64 through 74 removed outlier: 3.500A pdb=" N TRPAR 68 " --> pdb=" O ILEAR 64 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N GLUAR 69 " --> pdb=" O PROAR 65 " (cutoff:3.500A) Processing helix chain 'AR' and resid 77 through 98 removed outlier: 3.908A pdb=" N LEUAR 82 " --> pdb=" O PROAR 78 " (cutoff:3.500A) removed outlier: 4.275A pdb=" N GLNAR 83 " --> pdb=" O SERAR 79 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ARGAR 97 " --> pdb=" O GLNAR 93 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N ARGAR 98 " --> pdb=" O GLUAR 94 " (cutoff:3.500A) Processing helix chain 'AR' and resid 109 through 114 removed outlier: 3.964A pdb=" N LEUAR 113 " --> pdb=" O ASPAR 109 " (cutoff:3.500A) Processing helix chain 'AR' and resid 122 through 127 Processing helix chain 'AR' and resid 130 through 146 removed outlier: 4.031A pdb=" N ALAAR 139 " --> pdb=" O GLUAR 135 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ILEAR 140 " --> pdb=" O GLNAR 136 " (cutoff:3.500A) Processing helix chain 'AR' and resid 168 through 183 removed outlier: 3.755A pdb=" N ARGAR 175 " --> pdb=" O ASPAR 171 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N LEUAR 176 " --> pdb=" O PHEAR 172 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N ASPAR 178 " --> pdb=" O ALAAR 174 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N GLNAR 181 " --> pdb=" O GLNAR 177 " (cutoff:3.500A) Processing helix chain 'AR' and resid 186 through 201 removed outlier: 3.624A pdb=" N VALAR 192 " --> pdb=" O LYSAR 188 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ILEAR 193 " --> pdb=" O ALAAR 189 " (cutoff:3.500A) removed outlier: 4.495A pdb=" N TYRAR 199 " --> pdb=" O GLUAR 195 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N GLUAR 200 " --> pdb=" O LEUAR 196 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ASNAR 201 " --> pdb=" O METAR 197 " (cutoff:3.500A) Processing helix chain 'AR' and resid 203 through 211 Processing helix chain 'AR' and resid 212 through 214 No H-bonds generated for 'chain 'AR' and resid 212 through 214' Processing helix chain 'AR' and resid 222 through 231 removed outlier: 3.695A pdb=" N GLUAR 226 " --> pdb=" O ASPAR 222 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N CYSAR 231 " --> pdb=" O TYRAR 227 " (cutoff:3.500A) Processing helix chain 'AS' and resid 29 through 44 removed outlier: 3.550A pdb=" N LEUAS 33 " --> pdb=" O SERAS 29 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLNAS 42 " --> pdb=" O GLUAS 38 " (cutoff:3.500A) Processing helix chain 'AS' and resid 47 through 59 removed outlier: 3.502A pdb=" N THRAS 52 " --> pdb=" O PROAS 48 " (cutoff:3.500A) Processing helix chain 'AS' and resid 66 through 74 removed outlier: 3.523A pdb=" N ILEAS 70 " --> pdb=" O TYRAS 66 " (cutoff:3.500A) Processing helix chain 'AS' and resid 77 through 96 removed outlier: 3.800A pdb=" N LEUAS 82 " --> pdb=" O PROAS 78 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N GLNAS 83 " --> pdb=" O SERAS 79 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N GLNAS 93 " --> pdb=" O ILEAS 89 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N GLUAS 94 " --> pdb=" O ASPAS 90 " (cutoff:3.500A) Processing helix chain 'AS' and resid 97 through 99 No H-bonds generated for 'chain 'AS' and resid 97 through 99' Processing helix chain 'AS' and resid 109 through 114 removed outlier: 4.158A pdb=" N LEUAS 113 " --> pdb=" O ASPAS 109 " (cutoff:3.500A) Processing helix chain 'AS' and resid 122 through 127 Processing helix chain 'AS' and resid 130 through 146 removed outlier: 3.680A pdb=" N ALAAS 139 " --> pdb=" O GLUAS 135 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N ILEAS 140 " --> pdb=" O GLNAS 136 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEUAS 142 " --> pdb=" O ARGAS 138 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N ARGAS 143 " --> pdb=" O ALAAS 139 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLUAS 146 " --> pdb=" O LEUAS 142 " (cutoff:3.500A) Processing helix chain 'AS' and resid 168 through 183 removed outlier: 3.539A pdb=" N PHEAS 172 " --> pdb=" O PROAS 168 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N ARGAS 175 " --> pdb=" O ASPAS 171 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N ASPAS 178 " --> pdb=" O ALAAS 174 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N GLNAS 181 " --> pdb=" O GLNAS 177 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N LYSAS 182 " --> pdb=" O ASPAS 178 " (cutoff:3.500A) Processing helix chain 'AS' and resid 186 through 195 removed outlier: 3.568A pdb=" N LYSAS 191 " --> pdb=" O GLUAS 187 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N VALAS 192 " --> pdb=" O LYSAS 188 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N ILEAS 193 " --> pdb=" O ALAAS 189 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N GLUAS 195 " --> pdb=" O LYSAS 191 " (cutoff:3.500A) Processing helix chain 'AS' and resid 196 through 201 removed outlier: 3.656A pdb=" N GLUAS 200 " --> pdb=" O LEUAS 196 " (cutoff:3.500A) Processing helix chain 'AS' and resid 203 through 211 removed outlier: 3.554A pdb=" N LYSAS 211 " --> pdb=" O GLNAS 207 " (cutoff:3.500A) Processing helix chain 'AS' and resid 212 through 214 No H-bonds generated for 'chain 'AS' and resid 212 through 214' Processing helix chain 'AS' and resid 222 through 231 removed outlier: 3.636A pdb=" N GLUAS 226 " --> pdb=" O ASPAS 222 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N ALAAS 230 " --> pdb=" O GLUAS 226 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N CYSAS 231 " --> pdb=" O TYRAS 227 " (cutoff:3.500A) Processing helix chain 'AT' and resid 29 through 43 removed outlier: 3.809A pdb=" N LYSAT 37 " --> pdb=" O LEUAT 33 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N GLUAT 38 " --> pdb=" O LYSAT 34 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N GLYAT 39 " --> pdb=" O ASPAT 35 " (cutoff:3.500A) Processing helix chain 'AT' and resid 47 through 61 removed outlier: 3.612A pdb=" N SERAT 56 " --> pdb=" O THRAT 52 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N HISAT 61 " --> pdb=" O ILEAT 57 " (cutoff:3.500A) Processing helix chain 'AT' and resid 64 through 76 removed outlier: 3.677A pdb=" N TRPAT 68 " --> pdb=" O ILEAT 64 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N GLUAT 69 " --> pdb=" O PROAT 65 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N SERAT 74 " --> pdb=" O ILEAT 70 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N SERAT 75 " --> pdb=" O LEUAT 71 " (cutoff:3.500A) Processing helix chain 'AT' and resid 77 through 101 removed outlier: 3.751A pdb=" N LEUAT 82 " --> pdb=" O PROAT 78 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N VALAT 96 " --> pdb=" O VALAT 92 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N ARGAT 97 " --> pdb=" O GLNAT 93 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N ARGAT 98 " --> pdb=" O GLUAT 94 " (cutoff:3.500A) Processing helix chain 'AT' and resid 122 through 127 Processing helix chain 'AT' and resid 130 through 147 removed outlier: 3.852A pdb=" N ALAAT 139 " --> pdb=" O GLUAT 135 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N ILEAT 140 " --> pdb=" O GLNAT 136 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N ARGAT 143 " --> pdb=" O ALAAT 139 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N LYSAT 147 " --> pdb=" O ARGAT 143 " (cutoff:3.500A) Processing helix chain 'AT' and resid 168 through 184 removed outlier: 3.542A pdb=" N PHEAT 172 " --> pdb=" O PROAT 168 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLNAT 181 " --> pdb=" O GLNAT 177 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N LYSAT 182 " --> pdb=" O ASPAT 178 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N SERAT 183 " --> pdb=" O VALAT 179 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ILEAT 184 " --> pdb=" O ALAAT 180 " (cutoff:3.500A) Processing helix chain 'AT' and resid 186 through 201 removed outlier: 3.584A pdb=" N VALAT 194 " --> pdb=" O ARGAT 190 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LEUAT 196 " --> pdb=" O VALAT 192 " (cutoff:3.500A) removed outlier: 4.497A pdb=" N TYRAT 199 " --> pdb=" O GLUAT 195 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N GLUAT 200 " --> pdb=" O LEUAT 196 " (cutoff:3.500A) Processing helix chain 'AT' and resid 203 through 208 Processing helix chain 'AT' and resid 210 through 214 removed outlier: 3.659A pdb=" N LEUAT 213 " --> pdb=" O ILEAT 210 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N LYSAT 214 " --> pdb=" O LYSAT 211 " (cutoff:3.500A) No H-bonds generated for 'chain 'AT' and resid 210 through 214' Processing helix chain 'AT' and resid 223 through 228 removed outlier: 4.003A pdb=" N TYRAT 227 " --> pdb=" O VALAT 223 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N VALAT 228 " --> pdb=" O ILEAT 224 " (cutoff:3.500A) No H-bonds generated for 'chain 'AT' and resid 223 through 228' Processing helix chain 'AT' and resid 229 through 232 removed outlier: 3.508A pdb=" N ASPAT 232 " --> pdb=" O LYSAT 229 " (cutoff:3.500A) No H-bonds generated for 'chain 'AT' and resid 229 through 232' Processing helix chain 'AU' and resid 29 through 44 removed outlier: 3.697A pdb=" N LYSAU 37 " --> pdb=" O LEUAU 33 " (cutoff:3.500A) removed outlier: 4.828A pdb=" N GLYAU 39 " --> pdb=" O ASPAU 35 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N GLNAU 42 " --> pdb=" O GLUAU 38 " (cutoff:3.500A) Processing helix chain 'AU' and resid 47 through 61 removed outlier: 3.665A pdb=" N ASPAU 55 " --> pdb=" O ARGAU 51 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N SERAU 56 " --> pdb=" O THRAU 52 " (cutoff:3.500A) Processing helix chain 'AU' and resid 64 through 76 removed outlier: 3.537A pdb=" N TRPAU 68 " --> pdb=" O ILEAU 64 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N GLUAU 69 " --> pdb=" O PROAU 65 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N LEUAU 76 " --> pdb=" O ALAAU 72 " (cutoff:3.500A) Processing helix chain 'AU' and resid 77 through 101 removed outlier: 3.889A pdb=" N LEUAU 82 " --> pdb=" O PROAU 78 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N GLNAU 83 " --> pdb=" O SERAU 79 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N GLUAU 94 " --> pdb=" O ASPAU 90 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N ALAAU 101 " --> pdb=" O ARGAU 97 " (cutoff:3.500A) Processing helix chain 'AU' and resid 122 through 127 Processing helix chain 'AU' and resid 130 through 147 removed outlier: 3.724A pdb=" N GLNAU 136 " --> pdb=" O GLUAU 132 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N ALAAU 139 " --> pdb=" O GLUAU 135 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N LYSAU 147 " --> pdb=" O ARGAU 143 " (cutoff:3.500A) Processing helix chain 'AU' and resid 168 through 184 removed outlier: 3.746A pdb=" N PHEAU 172 " --> pdb=" O PROAU 168 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N ALAAU 180 " --> pdb=" O LEUAU 176 " (cutoff:3.500A) Processing helix chain 'AU' and resid 186 through 201 removed outlier: 3.504A pdb=" N VALAU 194 " --> pdb=" O ARGAU 190 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N GLUAU 195 " --> pdb=" O LYSAU 191 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N LEUAU 196 " --> pdb=" O VALAU 192 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N TYRAU 199 " --> pdb=" O GLUAU 195 " (cutoff:3.500A) Processing helix chain 'AU' and resid 222 through 231 removed outlier: 3.658A pdb=" N GLUAU 226 " --> pdb=" O ASPAU 222 " (cutoff:3.500A) Processing helix chain 'AV' and resid 29 through 43 removed outlier: 3.600A pdb=" N ASPAV 35 " --> pdb=" O LYSAV 31 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N METAV 36 " --> pdb=" O METAV 32 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N LYSAV 37 " --> pdb=" O LEUAV 33 " (cutoff:3.500A) Processing helix chain 'AV' and resid 47 through 61 removed outlier: 3.536A pdb=" N THRAV 52 " --> pdb=" O PROAV 48 " (cutoff:3.500A) Processing helix chain 'AV' and resid 64 through 74 removed outlier: 3.530A pdb=" N TRPAV 68 " --> pdb=" O ILEAV 64 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N GLUAV 69 " --> pdb=" O PROAV 65 " (cutoff:3.500A) Processing helix chain 'AV' and resid 77 through 98 removed outlier: 4.074A pdb=" N LEUAV 82 " --> pdb=" O PROAV 78 " (cutoff:3.500A) removed outlier: 4.458A pdb=" N GLNAV 83 " --> pdb=" O SERAV 79 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ARGAV 98 " --> pdb=" O GLUAV 94 " (cutoff:3.500A) Processing helix chain 'AV' and resid 122 through 127 Processing helix chain 'AV' and resid 130 through 146 removed outlier: 3.651A pdb=" N GLUAV 146 " --> pdb=" O LEUAV 142 " (cutoff:3.500A) Processing helix chain 'AV' and resid 168 through 183 Processing helix chain 'AV' and resid 186 through 201 removed outlier: 4.021A pdb=" N VALAV 192 " --> pdb=" O LYSAV 188 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N VALAV 194 " --> pdb=" O ARGAV 190 " (cutoff:3.500A) removed outlier: 5.355A pdb=" N GLUAV 195 " --> pdb=" O LYSAV 191 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N TYRAV 199 " --> pdb=" O GLUAV 195 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N GLUAV 200 " --> pdb=" O LEUAV 196 " (cutoff:3.500A) Processing helix chain 'AV' and resid 203 through 211 Processing helix chain 'AV' and resid 212 through 214 No H-bonds generated for 'chain 'AV' and resid 212 through 214' Processing helix chain 'AV' and resid 222 through 230 removed outlier: 3.814A pdb=" N GLUAV 226 " --> pdb=" O ASPAV 222 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ALAAV 230 " --> pdb=" O GLUAV 226 " (cutoff:3.500A) Processing helix chain 'AW' and resid 30 through 44 removed outlier: 3.732A pdb=" N METAW 36 " --> pdb=" O METAW 32 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N GLNAW 42 " --> pdb=" O GLUAW 38 " (cutoff:3.500A) Processing helix chain 'AW' and resid 47 through 60 removed outlier: 3.558A pdb=" N THRAW 52 " --> pdb=" O PROAW 48 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N GLYAW 60 " --> pdb=" O SERAW 56 " (cutoff:3.500A) Processing helix chain 'AW' and resid 64 through 74 removed outlier: 3.763A pdb=" N GLUAW 69 " --> pdb=" O PROAW 65 " (cutoff:3.500A) Processing helix chain 'AW' and resid 77 through 93 removed outlier: 3.897A pdb=" N LEUAW 82 " --> pdb=" O PROAW 78 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N GLNAW 83 " --> pdb=" O SERAW 79 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N THRAW 86 " --> pdb=" O LEUAW 82 " (cutoff:3.500A) Processing helix chain 'AW' and resid 95 through 99 Processing helix chain 'AW' and resid 109 through 114 removed outlier: 3.923A pdb=" N LEUAW 113 " --> pdb=" O ASPAW 109 " (cutoff:3.500A) Processing helix chain 'AW' and resid 122 through 127 Processing helix chain 'AW' and resid 130 through 145 removed outlier: 3.742A pdb=" N ARGAW 143 " --> pdb=" O ALAAW 139 " (cutoff:3.500A) Processing helix chain 'AW' and resid 146 through 148 No H-bonds generated for 'chain 'AW' and resid 146 through 148' Processing helix chain 'AW' and resid 168 through 184 removed outlier: 3.622A pdb=" N PHEAW 172 " --> pdb=" O PROAW 168 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N ARGAW 175 " --> pdb=" O ASPAW 171 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N LYSAW 182 " --> pdb=" O ASPAW 178 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ILEAW 184 " --> pdb=" O ALAAW 180 " (cutoff:3.500A) Processing helix chain 'AW' and resid 186 through 201 removed outlier: 4.006A pdb=" N VALAW 192 " --> pdb=" O LYSAW 188 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N ILEAW 193 " --> pdb=" O ALAAW 189 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N VALAW 194 " --> pdb=" O ARGAW 190 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N GLUAW 195 " --> pdb=" O LYSAW 191 " (cutoff:3.500A) removed outlier: 4.151A pdb=" N LEUAW 196 " --> pdb=" O VALAW 192 " (cutoff:3.500A) removed outlier: 4.380A pdb=" N TYRAW 199 " --> pdb=" O GLUAW 195 " (cutoff:3.500A) Processing helix chain 'AW' and resid 203 through 211 removed outlier: 3.743A pdb=" N ALAAW 209 " --> pdb=" O GLUAW 205 " (cutoff:3.500A) Processing helix chain 'AW' and resid 212 through 214 No H-bonds generated for 'chain 'AW' and resid 212 through 214' Processing helix chain 'AW' and resid 222 through 230 removed outlier: 3.537A pdb=" N GLUAW 226 " --> pdb=" O ASPAW 222 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VALAW 228 " --> pdb=" O ILEAW 224 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N ALAAW 230 " --> pdb=" O GLUAW 226 " (cutoff:3.500A) Processing helix chain 'AX' and resid 29 through 43 removed outlier: 3.502A pdb=" N LEUAX 33 " --> pdb=" O SERAX 29 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N GLNAX 42 " --> pdb=" O GLUAX 38 " (cutoff:3.500A) Processing helix chain 'AX' and resid 47 through 60 removed outlier: 3.621A pdb=" N THRAX 52 " --> pdb=" O PROAX 48 " (cutoff:3.500A) Processing helix chain 'AX' and resid 64 through 74 Processing helix chain 'AX' and resid 77 through 101 removed outlier: 4.087A pdb=" N LEUAX 82 " --> pdb=" O PROAX 78 " (cutoff:3.500A) removed outlier: 4.453A pdb=" N GLNAX 83 " --> pdb=" O SERAX 79 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N GLUAX 94 " --> pdb=" O ASPAX 90 " (cutoff:3.500A) Processing helix chain 'AX' and resid 109 through 115 removed outlier: 3.917A pdb=" N LEUAX 113 " --> pdb=" O ASPAX 109 " (cutoff:3.500A) Processing helix chain 'AX' and resid 122 through 127 Processing helix chain 'AX' and resid 130 through 145 removed outlier: 3.794A pdb=" N ARGAX 143 " --> pdb=" O ALAAX 139 " (cutoff:3.500A) Processing helix chain 'AX' and resid 146 through 148 No H-bonds generated for 'chain 'AX' and resid 146 through 148' Processing helix chain 'AX' and resid 157 through 161 removed outlier: 3.816A pdb=" N VALAX 161 " --> pdb=" O PHEAX 158 " (cutoff:3.500A) Processing helix chain 'AX' and resid 168 through 183 removed outlier: 3.607A pdb=" N PHEAX 172 " --> pdb=" O PROAX 168 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N GLNAX 181 " --> pdb=" O GLNAX 177 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N LYSAX 182 " --> pdb=" O ASPAX 178 " (cutoff:3.500A) Processing helix chain 'AX' and resid 186 through 201 removed outlier: 3.588A pdb=" N ILEAX 193 " --> pdb=" O ALAAX 189 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N VALAX 194 " --> pdb=" O ARGAX 190 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N GLUAX 195 " --> pdb=" O LYSAX 191 " (cutoff:3.500A) removed outlier: 4.192A pdb=" N LEUAX 196 " --> pdb=" O VALAX 192 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N TYRAX 199 " --> pdb=" O GLUAX 195 " (cutoff:3.500A) Processing helix chain 'AX' and resid 203 through 211 Processing helix chain 'AX' and resid 212 through 214 No H-bonds generated for 'chain 'AX' and resid 212 through 214' Processing helix chain 'AX' and resid 222 through 230 removed outlier: 3.617A pdb=" N GLUAX 226 " --> pdb=" O ASPAX 222 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N ALAAX 230 " --> pdb=" O GLUAX 226 " (cutoff:3.500A) Processing helix chain 'AY' and resid 29 through 43 removed outlier: 3.651A pdb=" N LEUAY 33 " --> pdb=" O SERAY 29 " (cutoff:3.500A) Processing helix chain 'AY' and resid 47 through 60 removed outlier: 3.648A pdb=" N THRAY 52 " --> pdb=" O PROAY 48 " (cutoff:3.500A) Processing helix chain 'AY' and resid 64 through 76 removed outlier: 3.699A pdb=" N GLUAY 69 " --> pdb=" O PROAY 65 " (cutoff:3.500A) Processing helix chain 'AY' and resid 77 through 101 removed outlier: 3.628A pdb=" N LEUAY 82 " --> pdb=" O PROAY 78 " (cutoff:3.500A) removed outlier: 4.175A pdb=" N ARGAY 97 " --> pdb=" O GLNAY 93 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ARGAY 98 " --> pdb=" O GLUAY 94 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ARGAY 100 " --> pdb=" O VALAY 96 " (cutoff:3.500A) Processing helix chain 'AY' and resid 109 through 114 Processing helix chain 'AY' and resid 122 through 127 Processing helix chain 'AY' and resid 130 through 146 removed outlier: 3.534A pdb=" N LEUAY 142 " --> pdb=" O ARGAY 138 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ARGAY 143 " --> pdb=" O ALAAY 139 " (cutoff:3.500A) Processing helix chain 'AY' and resid 169 through 183 removed outlier: 3.814A pdb=" N ARGAY 175 " --> pdb=" O ASPAY 171 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N ASPAY 178 " --> pdb=" O ALAAY 174 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N GLNAY 181 " --> pdb=" O GLNAY 177 " (cutoff:3.500A) Processing helix chain 'AY' and resid 187 through 201 removed outlier: 4.107A pdb=" N LYSAY 191 " --> pdb=" O GLUAY 187 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N VALAY 192 " --> pdb=" O LYSAY 188 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N ILEAY 193 " --> pdb=" O ALAAY 189 " (cutoff:3.500A) removed outlier: 4.300A pdb=" N LEUAY 196 " --> pdb=" O VALAY 192 " (cutoff:3.500A) removed outlier: 4.344A pdb=" N TYRAY 199 " --> pdb=" O GLUAY 195 " (cutoff:3.500A) Processing helix chain 'AY' and resid 203 through 211 removed outlier: 3.557A pdb=" N LYSAY 211 " --> pdb=" O GLNAY 207 " (cutoff:3.500A) Processing helix chain 'AY' and resid 212 through 214 No H-bonds generated for 'chain 'AY' and resid 212 through 214' Processing helix chain 'AY' and resid 222 through 231 Processing helix chain 'AZ' and resid 29 through 43 removed outlier: 3.988A pdb=" N LEUAZ 33 " --> pdb=" O SERAZ 29 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N LYSAZ 34 " --> pdb=" O ILEAZ 30 " (cutoff:3.500A) Processing helix chain 'AZ' and resid 47 through 60 removed outlier: 3.628A pdb=" N THRAZ 52 " --> pdb=" O PROAZ 48 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N GLYAZ 60 " --> pdb=" O SERAZ 56 " (cutoff:3.500A) Processing helix chain 'AZ' and resid 64 through 74 Processing helix chain 'AZ' and resid 77 through 97 removed outlier: 4.107A pdb=" N LEUAZ 82 " --> pdb=" O PROAZ 78 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N GLNAZ 83 " --> pdb=" O SERAZ 79 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N ARGAZ 97 " --> pdb=" O GLNAZ 93 " (cutoff:3.500A) Processing helix chain 'AZ' and resid 109 through 114 removed outlier: 4.114A pdb=" N LEUAZ 113 " --> pdb=" O ASPAZ 109 " (cutoff:3.500A) Processing helix chain 'AZ' and resid 122 through 127 Processing helix chain 'AZ' and resid 130 through 146 removed outlier: 3.979A pdb=" N GLNAZ 136 " --> pdb=" O GLUAZ 132 " (cutoff:3.500A) Processing helix chain 'AZ' and resid 169 through 184 removed outlier: 3.674A pdb=" N ARGAZ 175 " --> pdb=" O ASPAZ 171 " (cutoff:3.500A) Processing helix chain 'AZ' and resid 186 through 201 removed outlier: 3.857A pdb=" N VALAZ 192 " --> pdb=" O LYSAZ 188 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ILEAZ 193 " --> pdb=" O ALAAZ 189 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N VALAZ 194 " --> pdb=" O ARGAZ 190 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N LEUAZ 196 " --> pdb=" O VALAZ 192 " (cutoff:3.500A) removed outlier: 4.712A pdb=" N TYRAZ 199 " --> pdb=" O GLUAZ 195 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N GLUAZ 200 " --> pdb=" O LEUAZ 196 " (cutoff:3.500A) Processing helix chain 'AZ' and resid 203 through 211 removed outlier: 3.572A pdb=" N LYSAZ 211 " --> pdb=" O GLNAZ 207 " (cutoff:3.500A) Processing helix chain 'AZ' and resid 212 through 214 No H-bonds generated for 'chain 'AZ' and resid 212 through 214' Processing helix chain 'AZ' and resid 222 through 231 removed outlier: 3.652A pdb=" N GLUAZ 226 " --> pdb=" O ASPAZ 222 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N LYSAZ 229 " --> pdb=" O SERAZ 225 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N CYSAZ 231 " --> pdb=" O TYRAZ 227 " (cutoff:3.500A) Processing helix chain 'A0' and resid 29 through 44 removed outlier: 3.750A pdb=" N LEUA0 33 " --> pdb=" O SERA0 29 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N GLNA0 42 " --> pdb=" O GLUA0 38 " (cutoff:3.500A) Processing helix chain 'A0' and resid 47 through 59 Processing helix chain 'A0' and resid 64 through 74 removed outlier: 3.501A pdb=" N TRPA0 68 " --> pdb=" O ILEA0 64 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N GLUA0 69 " --> pdb=" O PROA0 65 " (cutoff:3.500A) Processing helix chain 'A0' and resid 77 through 98 removed outlier: 3.909A pdb=" N LEUA0 82 " --> pdb=" O PROA0 78 " (cutoff:3.500A) removed outlier: 4.275A pdb=" N GLNA0 83 " --> pdb=" O SERA0 79 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ARGA0 97 " --> pdb=" O GLNA0 93 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N ARGA0 98 " --> pdb=" O GLUA0 94 " (cutoff:3.500A) Processing helix chain 'A0' and resid 109 through 114 removed outlier: 3.963A pdb=" N LEUA0 113 " --> pdb=" O ASPA0 109 " (cutoff:3.500A) Processing helix chain 'A0' and resid 122 through 127 Processing helix chain 'A0' and resid 130 through 146 removed outlier: 4.031A pdb=" N ALAA0 139 " --> pdb=" O GLUA0 135 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ILEA0 140 " --> pdb=" O GLNA0 136 " (cutoff:3.500A) Processing helix chain 'A0' and resid 168 through 183 removed outlier: 3.756A pdb=" N ARGA0 175 " --> pdb=" O ASPA0 171 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N LEUA0 176 " --> pdb=" O PHEA0 172 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N ASPA0 178 " --> pdb=" O ALAA0 174 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N GLNA0 181 " --> pdb=" O GLNA0 177 " (cutoff:3.500A) Processing helix chain 'A0' and resid 186 through 201 removed outlier: 3.625A pdb=" N VALA0 192 " --> pdb=" O LYSA0 188 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ILEA0 193 " --> pdb=" O ALAA0 189 " (cutoff:3.500A) removed outlier: 4.496A pdb=" N TYRA0 199 " --> pdb=" O GLUA0 195 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N GLUA0 200 " --> pdb=" O LEUA0 196 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ASNA0 201 " --> pdb=" O META0 197 " (cutoff:3.500A) Processing helix chain 'A0' and resid 203 through 211 Processing helix chain 'A0' and resid 212 through 214 No H-bonds generated for 'chain 'A0' and resid 212 through 214' Processing helix chain 'A0' and resid 222 through 231 removed outlier: 3.695A pdb=" N GLUA0 226 " --> pdb=" O ASPA0 222 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N CYSA0 231 " --> pdb=" O TYRA0 227 " (cutoff:3.500A) Processing helix chain 'A1' and resid 29 through 44 removed outlier: 3.549A pdb=" N LEUA1 33 " --> pdb=" O SERA1 29 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N GLNA1 42 " --> pdb=" O GLUA1 38 " (cutoff:3.500A) Processing helix chain 'A1' and resid 47 through 59 removed outlier: 3.502A pdb=" N THRA1 52 " --> pdb=" O PROA1 48 " (cutoff:3.500A) Processing helix chain 'A1' and resid 66 through 74 removed outlier: 3.523A pdb=" N ILEA1 70 " --> pdb=" O TYRA1 66 " (cutoff:3.500A) Processing helix chain 'A1' and resid 77 through 96 removed outlier: 3.801A pdb=" N LEUA1 82 " --> pdb=" O PROA1 78 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N GLNA1 83 " --> pdb=" O SERA1 79 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLNA1 93 " --> pdb=" O ILEA1 89 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N GLUA1 94 " --> pdb=" O ASPA1 90 " (cutoff:3.500A) Processing helix chain 'A1' and resid 97 through 99 No H-bonds generated for 'chain 'A1' and resid 97 through 99' Processing helix chain 'A1' and resid 109 through 114 removed outlier: 4.158A pdb=" N LEUA1 113 " --> pdb=" O ASPA1 109 " (cutoff:3.500A) Processing helix chain 'A1' and resid 122 through 127 Processing helix chain 'A1' and resid 130 through 146 removed outlier: 3.680A pdb=" N ALAA1 139 " --> pdb=" O GLUA1 135 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N ILEA1 140 " --> pdb=" O GLNA1 136 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEUA1 142 " --> pdb=" O ARGA1 138 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N ARGA1 143 " --> pdb=" O ALAA1 139 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N GLUA1 146 " --> pdb=" O LEUA1 142 " (cutoff:3.500A) Processing helix chain 'A1' and resid 168 through 183 removed outlier: 3.539A pdb=" N PHEA1 172 " --> pdb=" O PROA1 168 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N ARGA1 175 " --> pdb=" O ASPA1 171 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ASPA1 178 " --> pdb=" O ALAA1 174 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N GLNA1 181 " --> pdb=" O GLNA1 177 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N LYSA1 182 " --> pdb=" O ASPA1 178 " (cutoff:3.500A) Processing helix chain 'A1' and resid 186 through 195 removed outlier: 3.568A pdb=" N LYSA1 191 " --> pdb=" O GLUA1 187 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N VALA1 192 " --> pdb=" O LYSA1 188 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N ILEA1 193 " --> pdb=" O ALAA1 189 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N GLUA1 195 " --> pdb=" O LYSA1 191 " (cutoff:3.500A) Processing helix chain 'A1' and resid 196 through 201 removed outlier: 3.657A pdb=" N GLUA1 200 " --> pdb=" O LEUA1 196 " (cutoff:3.500A) Processing helix chain 'A1' and resid 203 through 211 removed outlier: 3.553A pdb=" N LYSA1 211 " --> pdb=" O GLNA1 207 " (cutoff:3.500A) Processing helix chain 'A1' and resid 212 through 214 No H-bonds generated for 'chain 'A1' and resid 212 through 214' Processing helix chain 'A1' and resid 222 through 231 removed outlier: 3.636A pdb=" N GLUA1 226 " --> pdb=" O ASPA1 222 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N ALAA1 230 " --> pdb=" O GLUA1 226 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N CYSA1 231 " --> pdb=" O TYRA1 227 " (cutoff:3.500A) Processing sheet with id= 1, first strand: chain 'A' and resid 2 through 5 Processing sheet with id= 2, first strand: chain 'B' and resid 2 through 5 Processing sheet with id= 3, first strand: chain 'C' and resid 2 through 5 removed outlier: 3.629A pdb=" N GLU C 5 " --> pdb=" O GLU C 22 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N GLU C 22 " --> pdb=" O GLU C 5 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'D' and resid 2 through 5 Processing sheet with id= 5, first strand: chain 'E' and resid 2 through 4 Processing sheet with id= 6, first strand: chain 'F' and resid 2 through 4 Processing sheet with id= 7, first strand: chain 'G' and resid 2 through 4 Processing sheet with id= 8, first strand: chain 'H' and resid 2 through 3 removed outlier: 3.643A pdb=" N ARG H 24 " --> pdb=" O THR H 3 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'I' and resid 2 through 3 Processing sheet with id= 10, first strand: chain 'J' and resid 2 through 5 Processing sheet with id= 11, first strand: chain 'K' and resid 2 through 5 Processing sheet with id= 12, first strand: chain 'L' and resid 2 through 5 removed outlier: 3.629A pdb=" N GLU L 5 " --> pdb=" O GLU L 22 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N GLU L 22 " --> pdb=" O GLU L 5 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'M' and resid 2 through 5 Processing sheet with id= 14, first strand: chain 'N' and resid 2 through 4 Processing sheet with id= 15, first strand: chain 'O' and resid 2 through 4 Processing sheet with id= 16, first strand: chain 'P' and resid 2 through 4 Processing sheet with id= 17, first strand: chain 'Q' and resid 2 through 3 removed outlier: 3.644A pdb=" N ARG Q 24 " --> pdb=" O THR Q 3 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'R' and resid 2 through 3 Processing sheet with id= 19, first strand: chain 'S' and resid 2 through 5 Processing sheet with id= 20, first strand: chain 'T' and resid 2 through 5 Processing sheet with id= 21, first strand: chain 'U' and resid 2 through 5 removed outlier: 3.629A pdb=" N GLU U 5 " --> pdb=" O GLU U 22 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N GLU U 22 " --> pdb=" O GLU U 5 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'V' and resid 2 through 5 Processing sheet with id= 23, first strand: chain 'W' and resid 2 through 4 Processing sheet with id= 24, first strand: chain 'X' and resid 2 through 4 Processing sheet with id= 25, first strand: chain 'Y' and resid 2 through 4 Processing sheet with id= 26, first strand: chain 'Z' and resid 2 through 3 removed outlier: 3.644A pdb=" N ARG Z 24 " --> pdb=" O THR Z 3 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain '0' and resid 2 through 3 Processing sheet with id= 28, first strand: chain '1' and resid 2 through 5 Processing sheet with id= 29, first strand: chain '2' and resid 2 through 5 Processing sheet with id= 30, first strand: chain '3' and resid 2 through 5 removed outlier: 3.629A pdb=" N GLU 3 5 " --> pdb=" O GLU 3 22 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N GLU 3 22 " --> pdb=" O GLU 3 5 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain '4' and resid 2 through 5 Processing sheet with id= 32, first strand: chain '5' and resid 2 through 4 Processing sheet with id= 33, first strand: chain '6' and resid 2 through 4 Processing sheet with id= 34, first strand: chain '7' and resid 2 through 4 Processing sheet with id= 35, first strand: chain '8' and resid 2 through 3 removed outlier: 3.642A pdb=" N ARG 8 24 " --> pdb=" O THR 8 3 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain '9' and resid 2 through 3 Processing sheet with id= 37, first strand: chain 'a' and resid 2 through 5 Processing sheet with id= 38, first strand: chain 'b' and resid 2 through 5 Processing sheet with id= 39, first strand: chain 'c' and resid 2 through 5 removed outlier: 3.629A pdb=" N GLU c 5 " --> pdb=" O GLU c 22 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N GLU c 22 " --> pdb=" O GLU c 5 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'd' and resid 2 through 5 Processing sheet with id= 41, first strand: chain 'e' and resid 2 through 4 Processing sheet with id= 42, first strand: chain 'f' and resid 2 through 4 Processing sheet with id= 43, first strand: chain 'g' and resid 2 through 4 Processing sheet with id= 44, first strand: chain 'h' and resid 2 through 3 removed outlier: 3.644A pdb=" N ARG h 24 " --> pdb=" O THR h 3 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'i' and resid 2 through 3 Processing sheet with id= 46, first strand: chain 'j' and resid 2 through 5 Processing sheet with id= 47, first strand: chain 'k' and resid 2 through 5 Processing sheet with id= 48, first strand: chain 'l' and resid 2 through 5 removed outlier: 3.629A pdb=" N GLU l 5 " --> pdb=" O GLU l 22 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N GLU l 22 " --> pdb=" O GLU l 5 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'm' and resid 2 through 5 Processing sheet with id= 50, first strand: chain 'n' and resid 2 through 4 Processing sheet with id= 51, first strand: chain 'o' and resid 2 through 4 Processing sheet with id= 52, first strand: chain 'p' and resid 2 through 4 Processing sheet with id= 53, first strand: chain 'q' and resid 2 through 3 removed outlier: 3.643A pdb=" N ARG q 24 " --> pdb=" O THR q 3 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'r' and resid 2 through 3 Processing sheet with id= 55, first strand: chain 's' and resid 2 through 5 Processing sheet with id= 56, first strand: chain 't' and resid 2 through 5 Processing sheet with id= 57, first strand: chain 'u' and resid 2 through 5 removed outlier: 3.629A pdb=" N GLU u 5 " --> pdb=" O GLU u 22 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N GLU u 22 " --> pdb=" O GLU u 5 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'v' and resid 2 through 5 Processing sheet with id= 59, first strand: chain 'w' and resid 2 through 4 Processing sheet with id= 60, first strand: chain 'x' and resid 2 through 4 Processing sheet with id= 61, first strand: chain 'y' and resid 2 through 4 Processing sheet with id= 62, first strand: chain 'z' and resid 2 through 3 removed outlier: 3.644A pdb=" N ARG z 24 " --> pdb=" O THR z 3 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'AA' and resid 2 through 3 Processing sheet with id= 64, first strand: chain 'AB' and resid 2 through 5 Processing sheet with id= 65, first strand: chain 'AC' and resid 2 through 5 Processing sheet with id= 66, first strand: chain 'AD' and resid 2 through 5 removed outlier: 3.629A pdb=" N GLUAD 5 " --> pdb=" O GLUAD 22 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N GLUAD 22 " --> pdb=" O GLUAD 5 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'AE' and resid 2 through 5 Processing sheet with id= 68, first strand: chain 'AF' and resid 2 through 4 Processing sheet with id= 69, first strand: chain 'AG' and resid 2 through 4 Processing sheet with id= 70, first strand: chain 'AH' and resid 2 through 4 Processing sheet with id= 71, first strand: chain 'AI' and resid 2 through 3 removed outlier: 3.643A pdb=" N ARGAI 24 " --> pdb=" O THRAI 3 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'AJ' and resid 2 through 3 Processing sheet with id= 73, first strand: chain 'AK' and resid 2 through 5 Processing sheet with id= 74, first strand: chain 'AL' and resid 2 through 5 Processing sheet with id= 75, first strand: chain 'AM' and resid 2 through 5 removed outlier: 3.629A pdb=" N GLUAM 5 " --> pdb=" O GLUAM 22 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N GLUAM 22 " --> pdb=" O GLUAM 5 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain 'AN' and resid 2 through 5 Processing sheet with id= 77, first strand: chain 'AO' and resid 2 through 4 Processing sheet with id= 78, first strand: chain 'AP' and resid 2 through 4 Processing sheet with id= 79, first strand: chain 'AQ' and resid 2 through 4 Processing sheet with id= 80, first strand: chain 'AR' and resid 2 through 3 removed outlier: 3.644A pdb=" N ARGAR 24 " --> pdb=" O THRAR 3 " (cutoff:3.500A) Processing sheet with id= 81, first strand: chain 'AS' and resid 2 through 3 Processing sheet with id= 82, first strand: chain 'AT' and resid 2 through 5 Processing sheet with id= 83, first strand: chain 'AU' and resid 2 through 5 Processing sheet with id= 84, first strand: chain 'AV' and resid 2 through 5 removed outlier: 3.628A pdb=" N GLUAV 5 " --> pdb=" O GLUAV 22 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N GLUAV 22 " --> pdb=" O GLUAV 5 " (cutoff:3.500A) Processing sheet with id= 85, first strand: chain 'AW' and resid 2 through 5 Processing sheet with id= 86, first strand: chain 'AX' and resid 2 through 4 Processing sheet with id= 87, first strand: chain 'AY' and resid 2 through 4 Processing sheet with id= 88, first strand: chain 'AZ' and resid 2 through 4 Processing sheet with id= 89, first strand: chain 'A0' and resid 2 through 3 removed outlier: 3.643A pdb=" N ARGA0 24 " --> pdb=" O THRA0 3 " (cutoff:3.500A) Processing sheet with id= 90, first strand: chain 'A1' and resid 2 through 3 7000 hydrogen bonds defined for protein. 20780 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: 87.55 Time building geometry restraints manager: 48.49 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.20 - 1.34: 50048 1.34 - 1.48: 39268 1.48 - 1.62: 68604 1.62 - 1.76: 0 1.76 - 1.90: 1270 Bond restraints: 159190 Sorted by residual: bond pdb=" CA GLN 2 207 " pdb=" C GLN 2 207 " ideal model delta sigma weight residual 1.524 1.474 0.050 1.26e-02 6.30e+03 1.56e+01 bond pdb=" CA GLN k 207 " pdb=" C GLN k 207 " ideal model delta sigma weight residual 1.524 1.474 0.050 1.26e-02 6.30e+03 1.56e+01 bond pdb=" CA GLN b 207 " pdb=" C GLN b 207 " ideal model delta sigma weight residual 1.524 1.474 0.049 1.26e-02 6.30e+03 1.54e+01 bond pdb=" CA GLN t 207 " pdb=" C GLN t 207 " ideal model delta sigma weight residual 1.524 1.474 0.049 1.26e-02 6.30e+03 1.54e+01 bond pdb=" CA GLN B 207 " pdb=" C GLN B 207 " ideal model delta sigma weight residual 1.524 1.474 0.049 1.26e-02 6.30e+03 1.53e+01 ... (remaining 159185 not shown) Histogram of bond angle deviations from ideal: 99.64 - 106.59: 6297 106.59 - 113.54: 85168 113.54 - 120.49: 67880 120.49 - 127.43: 54084 127.43 - 134.38: 2021 Bond angle restraints: 215450 Sorted by residual: angle pdb=" N ILEAI 234 " pdb=" CA ILEAI 234 " pdb=" C ILEAI 234 " ideal model delta sigma weight residual 110.62 122.25 -11.63 1.02e+00 9.61e-01 1.30e+02 angle pdb=" N ILE 8 234 " pdb=" CA ILE 8 234 " pdb=" C ILE 8 234 " ideal model delta sigma weight residual 110.62 122.23 -11.61 1.02e+00 9.61e-01 1.30e+02 angle pdb=" N ILEAR 234 " pdb=" CA ILEAR 234 " pdb=" C ILEAR 234 " ideal model delta sigma weight residual 110.62 122.23 -11.61 1.02e+00 9.61e-01 1.30e+02 angle pdb=" N ILEA0 234 " pdb=" CA ILEA0 234 " pdb=" C ILEA0 234 " ideal model delta sigma weight residual 110.62 122.22 -11.60 1.02e+00 9.61e-01 1.29e+02 angle pdb=" N ILE Q 234 " pdb=" CA ILE Q 234 " pdb=" C ILE Q 234 " ideal model delta sigma weight residual 110.62 122.21 -11.59 1.02e+00 9.61e-01 1.29e+02 ... (remaining 215445 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 18.01: 87686 18.01 - 36.03: 8922 36.03 - 54.04: 1322 54.04 - 72.06: 250 72.06 - 90.07: 170 Dihedral angle restraints: 98350 sinusoidal: 40520 harmonic: 57830 Sorted by residual: dihedral pdb=" CB CYSAK 206 " pdb=" SG CYSAK 206 " pdb=" SG CYSAK 231 " pdb=" CB CYSAK 231 " ideal model delta sinusoidal sigma weight residual 93.00 -176.93 -90.07 1 1.00e+01 1.00e-02 9.61e+01 dihedral pdb=" CB CYS a 206 " pdb=" SG CYS a 206 " pdb=" SG CYS a 231 " pdb=" CB CYS a 231 " ideal model delta sinusoidal sigma weight residual 93.00 -176.95 -90.05 1 1.00e+01 1.00e-02 9.61e+01 dihedral pdb=" CB CYS s 206 " pdb=" SG CYS s 206 " pdb=" SG CYS s 231 " pdb=" CB CYS s 231 " ideal model delta sinusoidal sigma weight residual 93.00 -176.95 -90.05 1 1.00e+01 1.00e-02 9.61e+01 ... (remaining 98347 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.080: 20226 0.080 - 0.159: 2905 0.159 - 0.239: 189 0.239 - 0.319: 10 0.319 - 0.398: 10 Chirality restraints: 23340 Sorted by residual: chirality pdb=" CA ASPAI 232 " pdb=" N ASPAI 232 " pdb=" C ASPAI 232 " pdb=" CB ASPAI 232 " both_signs ideal model delta sigma weight residual False 2.51 2.11 0.40 2.00e-01 2.50e+01 3.97e+00 chirality pdb=" CA ASP h 232 " pdb=" N ASP h 232 " pdb=" C ASP h 232 " pdb=" CB ASP h 232 " both_signs ideal model delta sigma weight residual False 2.51 2.11 0.40 2.00e-01 2.50e+01 3.97e+00 chirality pdb=" CA ASP z 232 " pdb=" N ASP z 232 " pdb=" C ASP z 232 " pdb=" CB ASP z 232 " both_signs ideal model delta sigma weight residual False 2.51 2.11 0.40 2.00e-01 2.50e+01 3.97e+00 ... (remaining 23337 not shown) Planarity restraints: 28100 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA LEUAS 4 " 0.057 2.00e-02 2.50e+03 1.08e-01 1.17e+02 pdb=" C LEUAS 4 " -0.187 2.00e-02 2.50e+03 pdb=" O LEUAS 4 " 0.069 2.00e-02 2.50e+03 pdb=" N GLUAS 5 " 0.061 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA LEU i 4 " 0.057 2.00e-02 2.50e+03 1.08e-01 1.17e+02 pdb=" C LEU i 4 " -0.187 2.00e-02 2.50e+03 pdb=" O LEU i 4 " 0.069 2.00e-02 2.50e+03 pdb=" N GLU i 5 " 0.061 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA LEU 0 4 " -0.057 2.00e-02 2.50e+03 1.08e-01 1.16e+02 pdb=" C LEU 0 4 " 0.187 2.00e-02 2.50e+03 pdb=" O LEU 0 4 " -0.069 2.00e-02 2.50e+03 pdb=" N GLU 0 5 " -0.061 2.00e-02 2.50e+03 ... (remaining 28097 not shown) Histogram of nonbonded interaction distances: 1.56 - 2.23: 90 2.23 - 2.90: 57964 2.90 - 3.56: 204259 3.56 - 4.23: 334676 4.23 - 4.90: 571358 Nonbonded interactions: 1168347 Sorted by model distance: nonbonded pdb=" CD1 ILE v 234 " pdb=" NZ LYSAI 211 " model vdw 1.561 3.540 nonbonded pdb=" CD1 ILE V 234 " pdb=" NZ LYS 8 211 " model vdw 1.562 3.540 nonbonded pdb=" CD1 ILE 4 234 " pdb=" NZ LYS h 211 " model vdw 1.562 3.540 nonbonded pdb=" CD1 ILEAN 234 " pdb=" NZ LYSA0 211 " model vdw 1.562 3.540 nonbonded pdb=" NZ LYS q 211 " pdb=" CD1 ILEAW 234 " model vdw 1.562 3.540 ... (remaining 1168342 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' and (resid 1 through 4 or resid 22 through 142 or resid 144 through 1 \ 49 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or na \ me O or name CB )) or resid 217 through 235)) selection = (chain '1' and (resid 1 through 4 or (resid 22 through 23 and (name N or name CA \ or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 149 or resid 156 through 235)) selection = (chain '2' and (resid 1 through 4 or resid 22 through 142 or resid 144 through 1 \ 49 or resid 156 through 235)) selection = (chain '3' and (resid 1 through 4 or (resid 22 through 23 and (name N or name CA \ or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 215 or (resid 216 and (name N or name CA or name C or name O or name CB )) or re \ sid 217 through 235)) selection = (chain '4' and (resid 1 through 4 or (resid 22 through 23 and (name N or name CA \ or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 149 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or n \ ame O or name CB )) or resid 217 through 235)) selection = (chain '5' and (resid 1 through 4 or (resid 22 through 23 and (name N or name CA \ or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 149 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or n \ ame O or name CB )) or resid 217 through 235)) selection = (chain '6' and (resid 1 through 4 or (resid 22 through 23 and (name N or name CA \ or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 149 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or n \ ame O or name CB )) or resid 217 through 235)) selection = (chain '7' and (resid 1 through 4 or (resid 22 through 23 and (name N or name CA \ or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 149 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or n \ ame O or name CB )) or resid 217 through 235)) selection = (chain '8' and (resid 1 through 4 or resid 22 through 142 or resid 144 through 1 \ 49 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or na \ me O or name CB )) or resid 217 through 235)) selection = (chain '9' and (resid 1 through 4 or resid 22 through 142 or resid 144 through 1 \ 49 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or na \ me O or name CB )) or resid 217 through 235)) selection = (chain 'A' and (resid 1 through 4 or (resid 22 through 23 and (name N or name CA \ or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 149 or resid 156 through 235)) selection = (chain 'A0' and (resid 1 through 4 or resid 22 through 142 or resid 144 through \ 149 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or n \ ame O or name CB )) or resid 217 through 235)) selection = (chain 'A1' and (resid 1 through 4 or resid 22 through 142 or resid 144 through \ 149 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or n \ ame O or name CB )) or resid 217 through 235)) selection = (chain 'AA' and (resid 1 through 4 or resid 22 through 142 or resid 144 through \ 149 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or n \ ame O or name CB )) or resid 217 through 235)) selection = (chain 'AB' and (resid 1 through 4 or (resid 22 through 23 and (name N or name C \ A or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 149 or resid 156 through 235)) selection = (chain 'AC' and (resid 1 through 4 or resid 22 through 142 or resid 144 through \ 149 or resid 156 through 235)) selection = (chain 'AD' and (resid 1 through 4 or (resid 22 through 23 and (name N or name C \ A or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 215 or (resid 216 and (name N or name CA or name C or name O or name CB )) or r \ esid 217 through 235)) selection = (chain 'AE' and (resid 1 through 4 or (resid 22 through 23 and (name N or name C \ A or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 149 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or \ name O or name CB )) or resid 217 through 235)) selection = (chain 'AF' and (resid 1 through 4 or (resid 22 through 23 and (name N or name C \ A or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 149 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or \ name O or name CB )) or resid 217 through 235)) selection = (chain 'AG' and (resid 1 through 4 or (resid 22 through 23 and (name N or name C \ A or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 149 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or \ name O or name CB )) or resid 217 through 235)) selection = (chain 'AH' and (resid 1 through 4 or (resid 22 through 23 and (name N or name C \ A or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 149 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or \ name O or name CB )) or resid 217 through 235)) selection = (chain 'AI' and (resid 1 through 4 or resid 22 through 142 or resid 144 through \ 149 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or n \ ame O or name CB )) or resid 217 through 235)) selection = (chain 'AJ' and (resid 1 through 4 or resid 22 through 142 or resid 144 through \ 149 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or n \ ame O or name CB )) or resid 217 through 235)) selection = (chain 'AK' and (resid 1 through 4 or (resid 22 through 23 and (name N or name C \ A or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 149 or resid 156 through 235)) selection = (chain 'AL' and (resid 1 through 4 or resid 22 through 142 or resid 144 through \ 149 or resid 156 through 235)) selection = (chain 'AM' and (resid 1 through 4 or (resid 22 through 23 and (name N or name C \ A or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 215 or (resid 216 and (name N or name CA or name C or name O or name CB )) or r \ esid 217 through 235)) selection = (chain 'AN' and (resid 1 through 4 or (resid 22 through 23 and (name N or name C \ A or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 149 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or \ name O or name CB )) or resid 217 through 235)) selection = (chain 'AO' and (resid 1 through 4 or (resid 22 through 23 and (name N or name C \ A or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 149 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or \ name O or name CB )) or resid 217 through 235)) selection = (chain 'AP' and (resid 1 through 4 or (resid 22 through 23 and (name N or name C \ A or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 149 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or \ name O or name CB )) or resid 217 through 235)) selection = (chain 'AQ' and (resid 1 through 4 or (resid 22 through 23 and (name N or name C \ A or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 149 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or \ name O or name CB )) or resid 217 through 235)) selection = (chain 'AR' and (resid 1 through 4 or resid 22 through 142 or resid 144 through \ 149 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or n \ ame O or name CB )) or resid 217 through 235)) selection = (chain 'AS' and (resid 1 through 4 or resid 22 through 142 or resid 144 through \ 149 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or n \ ame O or name CB )) or resid 217 through 235)) selection = (chain 'AT' and (resid 1 through 4 or (resid 22 through 23 and (name N or name C \ A or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 149 or resid 156 through 235)) selection = (chain 'AU' and (resid 1 through 4 or resid 22 through 142 or resid 144 through \ 149 or resid 156 through 235)) selection = (chain 'AV' and (resid 1 through 4 or (resid 22 through 23 and (name N or name C \ A or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 215 or (resid 216 and (name N or name CA or name C or name O or name CB )) or r \ esid 217 through 235)) selection = (chain 'AW' and (resid 1 through 4 or (resid 22 through 23 and (name N or name C \ A or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 149 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or \ name O or name CB )) or resid 217 through 235)) selection = (chain 'AX' and (resid 1 through 4 or (resid 22 through 23 and (name N or name C \ A or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 149 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or \ name O or name CB )) or resid 217 through 235)) selection = (chain 'AY' and (resid 1 through 4 or (resid 22 through 23 and (name N or name C \ A or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 149 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or \ name O or name CB )) or resid 217 through 235)) selection = (chain 'AZ' and (resid 1 through 4 or (resid 22 through 23 and (name N or name C \ A or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 149 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or \ name O or name CB )) or resid 217 through 235)) selection = (chain 'B' and (resid 1 through 4 or resid 22 through 142 or resid 144 through 1 \ 49 or resid 156 through 235)) selection = (chain 'C' and (resid 1 through 4 or (resid 22 through 23 and (name N or name CA \ or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 215 or (resid 216 and (name N or name CA or name C or name O or name CB )) or re \ sid 217 through 235)) selection = (chain 'D' and (resid 1 through 4 or (resid 22 through 23 and (name N or name CA \ or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 149 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or n \ ame O or name CB )) or resid 217 through 235)) selection = (chain 'E' and (resid 1 through 4 or (resid 22 through 23 and (name N or name CA \ or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 149 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or n \ ame O or name CB )) or resid 217 through 235)) selection = (chain 'F' and (resid 1 through 4 or (resid 22 through 23 and (name N or name CA \ or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 149 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or n \ ame O or name CB )) or resid 217 through 235)) selection = (chain 'G' and (resid 1 through 4 or (resid 22 through 23 and (name N or name CA \ or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 149 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or n \ ame O or name CB )) or resid 217 through 235)) selection = (chain 'H' and (resid 1 through 4 or resid 22 through 142 or resid 144 through 1 \ 49 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or na \ me O or name CB )) or resid 217 through 235)) selection = (chain 'I' and (resid 1 through 4 or resid 22 through 142 or resid 144 through 1 \ 49 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or na \ me O or name CB )) or resid 217 through 235)) selection = (chain 'J' and (resid 1 through 4 or (resid 22 through 23 and (name N or name CA \ or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 149 or resid 156 through 235)) selection = (chain 'K' and (resid 1 through 4 or resid 22 through 142 or resid 144 through 1 \ 49 or resid 156 through 235)) selection = (chain 'L' and (resid 1 through 4 or (resid 22 through 23 and (name N or name CA \ or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 215 or (resid 216 and (name N or name CA or name C or name O or name CB )) or re \ sid 217 through 235)) selection = (chain 'M' and (resid 1 through 4 or (resid 22 through 23 and (name N or name CA \ or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 149 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or n \ ame O or name CB )) or resid 217 through 235)) selection = (chain 'N' and (resid 1 through 4 or (resid 22 through 23 and (name N or name CA \ or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 149 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or n \ ame O or name CB )) or resid 217 through 235)) selection = (chain 'O' and (resid 1 through 4 or (resid 22 through 23 and (name N or name CA \ or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 149 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or n \ ame O or name CB )) or resid 217 through 235)) selection = (chain 'P' and (resid 1 through 4 or (resid 22 through 23 and (name N or name CA \ or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 149 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or n \ ame O or name CB )) or resid 217 through 235)) selection = (chain 'Q' and (resid 1 through 4 or resid 22 through 142 or resid 144 through 1 \ 49 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or na \ me O or name CB )) or resid 217 through 235)) selection = (chain 'R' and (resid 1 through 4 or resid 22 through 142 or resid 144 through 1 \ 49 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or na \ me O or name CB )) or resid 217 through 235)) selection = (chain 'S' and (resid 1 through 4 or (resid 22 through 23 and (name N or name CA \ or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 149 or resid 156 through 235)) selection = (chain 'T' and (resid 1 through 4 or resid 22 through 142 or resid 144 through 1 \ 49 or resid 156 through 235)) selection = (chain 'U' and (resid 1 through 4 or (resid 22 through 23 and (name N or name CA \ or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 215 or (resid 216 and (name N or name CA or name C or name O or name CB )) or re \ sid 217 through 235)) selection = (chain 'V' and (resid 1 through 4 or (resid 22 through 23 and (name N or name CA \ or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 149 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or n \ ame O or name CB )) or resid 217 through 235)) selection = (chain 'W' and (resid 1 through 4 or (resid 22 through 23 and (name N or name CA \ or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 149 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or n \ ame O or name CB )) or resid 217 through 235)) selection = (chain 'X' and (resid 1 through 4 or (resid 22 through 23 and (name N or name CA \ or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 149 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or n \ ame O or name CB )) or resid 217 through 235)) selection = (chain 'Y' and (resid 1 through 4 or (resid 22 through 23 and (name N or name CA \ or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 149 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or n \ ame O or name CB )) or resid 217 through 235)) selection = (chain 'Z' and (resid 1 through 4 or resid 22 through 142 or resid 144 through 1 \ 49 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or na \ me O or name CB )) or resid 217 through 235)) selection = (chain 'a' and (resid 1 through 4 or (resid 22 through 23 and (name N or name CA \ or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 149 or resid 156 through 235)) selection = (chain 'b' and (resid 1 through 4 or resid 22 through 142 or resid 144 through 1 \ 49 or resid 156 through 235)) selection = (chain 'c' and (resid 1 through 4 or (resid 22 through 23 and (name N or name CA \ or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 215 or (resid 216 and (name N or name CA or name C or name O or name CB )) or re \ sid 217 through 235)) selection = (chain 'd' and (resid 1 through 4 or (resid 22 through 23 and (name N or name CA \ or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 149 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or n \ ame O or name CB )) or resid 217 through 235)) selection = (chain 'e' and (resid 1 through 4 or (resid 22 through 23 and (name N or name CA \ or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 149 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or n \ ame O or name CB )) or resid 217 through 235)) selection = (chain 'f' and (resid 1 through 4 or (resid 22 through 23 and (name N or name CA \ or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 149 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or n \ ame O or name CB )) or resid 217 through 235)) selection = (chain 'g' and (resid 1 through 4 or (resid 22 through 23 and (name N or name CA \ or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 149 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or n \ ame O or name CB )) or resid 217 through 235)) selection = (chain 'h' and (resid 1 through 4 or resid 22 through 142 or resid 144 through 1 \ 49 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or na \ me O or name CB )) or resid 217 through 235)) selection = (chain 'i' and (resid 1 through 4 or resid 22 through 142 or resid 144 through 1 \ 49 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or na \ me O or name CB )) or resid 217 through 235)) selection = (chain 'j' and (resid 1 through 4 or (resid 22 through 23 and (name N or name CA \ or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 149 or resid 156 through 235)) selection = (chain 'k' and (resid 1 through 4 or resid 22 through 142 or resid 144 through 1 \ 49 or resid 156 through 235)) selection = (chain 'l' and (resid 1 through 4 or (resid 22 through 23 and (name N or name CA \ or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 215 or (resid 216 and (name N or name CA or name C or name O or name CB )) or re \ sid 217 through 235)) selection = (chain 'm' and (resid 1 through 4 or (resid 22 through 23 and (name N or name CA \ or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 149 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or n \ ame O or name CB )) or resid 217 through 235)) selection = (chain 'n' and (resid 1 through 4 or (resid 22 through 23 and (name N or name CA \ or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 149 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or n \ ame O or name CB )) or resid 217 through 235)) selection = (chain 'o' and (resid 1 through 4 or (resid 22 through 23 and (name N or name CA \ or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 149 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or n \ ame O or name CB )) or resid 217 through 235)) selection = (chain 'p' and (resid 1 through 4 or (resid 22 through 23 and (name N or name CA \ or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 149 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or n \ ame O or name CB )) or resid 217 through 235)) selection = (chain 'q' and (resid 1 through 4 or resid 22 through 142 or resid 144 through 1 \ 49 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or na \ me O or name CB )) or resid 217 through 235)) selection = (chain 'r' and (resid 1 through 4 or resid 22 through 142 or resid 144 through 1 \ 49 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or na \ me O or name CB )) or resid 217 through 235)) selection = (chain 's' and (resid 1 through 4 or (resid 22 through 23 and (name N or name CA \ or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 149 or resid 156 through 235)) selection = (chain 't' and (resid 1 through 4 or resid 22 through 142 or resid 144 through 1 \ 49 or resid 156 through 235)) selection = (chain 'u' and (resid 1 through 4 or (resid 22 through 23 and (name N or name CA \ or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 215 or (resid 216 and (name N or name CA or name C or name O or name CB )) or re \ sid 217 through 235)) selection = (chain 'v' and (resid 1 through 4 or (resid 22 through 23 and (name N or name CA \ or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 149 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or n \ ame O or name CB )) or resid 217 through 235)) selection = (chain 'w' and (resid 1 through 4 or (resid 22 through 23 and (name N or name CA \ or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 149 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or n \ ame O or name CB )) or resid 217 through 235)) selection = (chain 'x' and (resid 1 through 4 or (resid 22 through 23 and (name N or name CA \ or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 149 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or n \ ame O or name CB )) or resid 217 through 235)) selection = (chain 'y' and (resid 1 through 4 or (resid 22 through 23 and (name N or name CA \ or name C or name O or name CB )) or resid 24 through 142 or resid 144 through \ 149 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or n \ ame O or name CB )) or resid 217 through 235)) selection = (chain 'z' and (resid 1 through 4 or resid 22 through 142 or resid 144 through 1 \ 49 or resid 156 through 215 or (resid 216 and (name N or name CA or name C or na \ me O or name CB )) or resid 217 through 235)) } 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=0.50 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: 12.090 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.150 Extract box with map and model: 43.680 Check model and map are aligned: 1.680 Set scattering table: 1.040 Process input model: 336.430 Find NCS groups from input model: 9.950 Set up NCS constraints: 0.610 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.040 Load rotamer database and sin/cos tables:2.340 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 408.010 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5677 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.088 159190 Z= 0.525 Angle : 0.877 11.627 215450 Z= 0.504 Chirality : 0.057 0.398 23340 Planarity : 0.009 0.108 28100 Dihedral : 14.401 88.711 60580 Min Nonbonded Distance : 1.561 Molprobity Statistics. All-atom Clashscore : 4.60 Ramachandran Plot: Outliers : 0.31 % Allowed : 3.54 % Favored : 96.16 % Rotamer: Outliers : 0.18 % Allowed : 6.61 % Favored : 93.22 % Cbeta Deviations : 0.05 % Peptide Plane: Cis-proline : 7.44 % 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: -4.85 (0.04), residues: 19500 helix: -3.12 (0.03), residues: 11790 sheet: -1.96 (0.34), residues: 200 loop : -3.18 (0.05), residues: 7510 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP t 145 HIS 0.004 0.001 HISAB 59 PHE 0.023 0.002 PHEAZ 172 TYR 0.013 0.002 TYR 3 49 ARG 0.004 0.001 ARGAF 51 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 39000 Ramachandran restraints generated. 19500 Oldfield, 0 Emsley, 19500 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 39000 Ramachandran restraints generated. 19500 Oldfield, 0 Emsley, 19500 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4727 residues out of total 16940 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 30 poor density : 4697 time to evaluate : 12.488 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 66 TYR cc_start: 0.8503 (t80) cc_final: 0.8236 (t80) REVERT: A 94 GLU cc_start: 0.7195 (tm-30) cc_final: 0.6990 (tm-30) REVERT: A 146 GLU cc_start: 0.7892 (tt0) cc_final: 0.7641 (mt-10) REVERT: A 199 TYR cc_start: 0.8975 (t80) cc_final: 0.8645 (t80) REVERT: B 94 GLU cc_start: 0.7498 (tm-30) cc_final: 0.7284 (tm-30) REVERT: B 118 GLN cc_start: 0.8522 (tp40) cc_final: 0.8213 (tp-100) REVERT: C 24 ARG cc_start: 0.7129 (ptp-110) cc_final: 0.6906 (ptp-170) REVERT: C 55 ASP cc_start: 0.8556 (t0) cc_final: 0.8295 (t0) REVERT: C 94 GLU cc_start: 0.7593 (tp30) cc_final: 0.7358 (tp30) REVERT: C 111 ASP cc_start: 0.8088 (m-30) cc_final: 0.7719 (t0) REVERT: C 197 MET cc_start: 0.8308 (mmp) cc_final: 0.8016 (mmm) REVERT: D 227 TYR cc_start: 0.9084 (m-10) cc_final: 0.8767 (m-10) REVERT: E 36 MET cc_start: 0.8592 (mmm) cc_final: 0.8325 (mmm) REVERT: E 55 ASP cc_start: 0.8213 (m-30) cc_final: 0.7926 (m-30) REVERT: E 90 ASP cc_start: 0.8510 (t70) cc_final: 0.8236 (t0) REVERT: E 109 ASP cc_start: 0.8042 (p0) cc_final: 0.7641 (p0) REVERT: E 111 ASP cc_start: 0.8018 (p0) cc_final: 0.7773 (p0) REVERT: F 111 ASP cc_start: 0.8384 (m-30) cc_final: 0.8130 (p0) REVERT: F 136 GLN cc_start: 0.8315 (mt0) cc_final: 0.7918 (mt0) REVERT: F 166 LYS cc_start: 0.8356 (ptpp) cc_final: 0.8088 (ptpt) REVERT: F 178 ASP cc_start: 0.7752 (t70) cc_final: 0.7451 (t70) REVERT: F 226 GLU cc_start: 0.8415 (mm-30) cc_final: 0.8155 (mm-30) REVERT: G 90 ASP cc_start: 0.8745 (t0) cc_final: 0.8394 (t0) REVERT: G 111 ASP cc_start: 0.8558 (p0) cc_final: 0.8146 (p0) REVERT: G 196 LEU cc_start: 0.9346 (tt) cc_final: 0.8733 (tt) REVERT: G 226 GLU cc_start: 0.8225 (mp0) cc_final: 0.7963 (mp0) REVERT: H 50 MET cc_start: 0.8666 (mmm) cc_final: 0.8292 (mmm) REVERT: H 90 ASP cc_start: 0.8595 (t70) cc_final: 0.8370 (t70) REVERT: H 109 ASP cc_start: 0.8262 (p0) cc_final: 0.7718 (p0) REVERT: H 205 GLU cc_start: 0.8401 (mp0) cc_final: 0.8163 (mp0) REVERT: H 222 ASP cc_start: 0.7378 (t70) cc_final: 0.7092 (t0) REVERT: I 166 LYS cc_start: 0.9037 (mmtt) cc_final: 0.8763 (mmtm) REVERT: I 205 GLU cc_start: 0.8485 (mp0) cc_final: 0.7990 (mp0) REVERT: J 203 ASN cc_start: 0.6573 (t0) cc_final: 0.6206 (m-40) REVERT: K 203 ASN cc_start: 0.5716 (t0) cc_final: 0.4905 (m-40) REVERT: L 182 LYS cc_start: 0.7262 (ttpp) cc_final: 0.6946 (ttmm) REVERT: L 193 ILE cc_start: 0.7312 (mm) cc_final: 0.7009 (mm) REVERT: M 122 THR cc_start: 0.8304 (p) cc_final: 0.8053 (t) REVERT: N 163 GLN cc_start: 0.7949 (tt0) cc_final: 0.7719 (tt0) REVERT: O 160 THR cc_start: 0.8645 (m) cc_final: 0.8329 (p) REVERT: O 223 VAL cc_start: 0.8037 (t) cc_final: 0.7826 (t) REVERT: P 38 GLU cc_start: 0.6712 (mt-10) cc_final: 0.6406 (mt-10) REVERT: P 192 VAL cc_start: 0.6861 (m) cc_final: 0.6487 (m) REVERT: Q 109 ASP cc_start: 0.8143 (p0) cc_final: 0.7172 (p0) REVERT: R 205 GLU cc_start: 0.6590 (mp0) cc_final: 0.6214 (mm-30) REVERT: V 205 GLU cc_start: 0.7349 (mp0) cc_final: 0.7042 (mp0) REVERT: Y 145 TRP cc_start: 0.6180 (t-100) cc_final: 0.5277 (t-100) REVERT: 0 218 PRO cc_start: 0.5398 (Cg_endo) cc_final: 0.4263 (Cg_exo) REVERT: 1 79 SER cc_start: 0.7491 (p) cc_final: 0.7272 (t) REVERT: 2 88 TRP cc_start: 0.6475 (t60) cc_final: 0.5787 (t60) REVERT: 3 83 GLN cc_start: 0.7080 (mt0) cc_final: 0.6830 (mt0) REVERT: 6 109 ASP cc_start: 0.6941 (p0) cc_final: 0.6203 (p0) REVERT: 8 213 LEU cc_start: 0.7270 (mm) cc_final: 0.7000 (mp) REVERT: 9 106 VAL cc_start: 0.7674 (p) cc_final: 0.7224 (p) REVERT: 9 203 ASN cc_start: 0.6372 (t0) cc_final: 0.6101 (m-40) REVERT: a 210 ILE cc_start: 0.8382 (tt) cc_final: 0.7547 (tt) REVERT: b 24 ARG cc_start: 0.7219 (mtm110) cc_final: 0.6948 (mtm180) REVERT: b 88 TRP cc_start: 0.7954 (t60) cc_final: 0.7531 (t60) REVERT: c 55 ASP cc_start: 0.7780 (t0) cc_final: 0.7446 (t0) REVERT: c 77 SER cc_start: 0.7859 (t) cc_final: 0.7647 (t) REVERT: c 94 GLU cc_start: 0.7303 (tp30) cc_final: 0.6702 (tp30) REVERT: c 211 LYS cc_start: 0.8649 (tttm) cc_final: 0.8109 (mttt) REVERT: d 56 SER cc_start: 0.8250 (t) cc_final: 0.7906 (p) REVERT: e 149 GLN cc_start: 0.7688 (mm-40) cc_final: 0.7448 (mm-40) REVERT: g 92 VAL cc_start: 0.7556 (t) cc_final: 0.7323 (t) REVERT: h 213 LEU cc_start: 0.7492 (mm) cc_final: 0.7243 (mm) REVERT: i 25 TYR cc_start: 0.5386 (t80) cc_final: 0.5033 (t80) REVERT: k 140 ILE cc_start: 0.5521 (mt) cc_final: 0.5309 (mt) REVERT: l 193 ILE cc_start: 0.5872 (mm) cc_final: 0.5579 (mm) REVERT: m 34 LYS cc_start: 0.6942 (tttm) cc_final: 0.6739 (tmmt) REVERT: m 106 VAL cc_start: 0.4937 (m) cc_final: 0.3549 (m) REVERT: o 64 ILE cc_start: 0.7465 (pt) cc_final: 0.7124 (tp) REVERT: r 64 ILE cc_start: 0.7825 (pt) cc_final: 0.7618 (pt) REVERT: t 145 TRP cc_start: 0.4586 (t-100) cc_final: 0.4059 (t-100) REVERT: t 210 ILE cc_start: 0.5055 (mm) cc_final: 0.4808 (mm) REVERT: AA 88 TRP cc_start: 0.5798 (t60) cc_final: 0.5580 (t60) REVERT: AC 50 MET cc_start: 0.4152 (mmm) cc_final: 0.3413 (mmt) REVERT: AD 119 ASN cc_start: 0.5742 (m110) cc_final: 0.5510 (m110) REVERT: AH 125 GLN cc_start: 0.6859 (mt0) cc_final: 0.6599 (mt0) REVERT: AI 64 ILE cc_start: 0.7564 (pt) cc_final: 0.7225 (tt) REVERT: AI 124 SER cc_start: 0.6781 (m) cc_final: 0.6495 (p) REVERT: AL 7 MET cc_start: 0.4482 (tpt) cc_final: 0.4131 (mpp) REVERT: AQ 64 ILE cc_start: 0.7173 (pt) cc_final: 0.6933 (pt) REVERT: AQ 193 ILE cc_start: 0.7111 (mt) cc_final: 0.6851 (mt) REVERT: AR 70 ILE cc_start: 0.6890 (mm) cc_final: 0.6456 (mm) REVERT: AS 114 LEU cc_start: 0.5930 (mt) cc_final: 0.5587 (mp) REVERT: AT 149 GLN cc_start: 0.3760 (mt0) cc_final: 0.3226 (mt0) REVERT: AU 159 ASN cc_start: 0.6702 (m110) cc_final: 0.6441 (m110) REVERT: AW 43 TYR cc_start: 0.7919 (m-80) cc_final: 0.7427 (m-80) REVERT: AW 57 ILE cc_start: 0.7443 (mt) cc_final: 0.6905 (mt) REVERT: AW 146 GLU cc_start: 0.5564 (mt-10) cc_final: 0.5338 (mm-30) REVERT: AY 216 LYS cc_start: 0.5239 (mtmm) cc_final: 0.5019 (mttp) REVERT: AZ 195 GLU cc_start: 0.6184 (mt-10) cc_final: 0.5819 (pt0) REVERT: AZ 196 LEU cc_start: 0.7659 (tt) cc_final: 0.7353 (mm) REVERT: A0 140 ILE cc_start: 0.7501 (pt) cc_final: 0.7222 (pt) REVERT: A0 148 ILE cc_start: 0.7357 (mt) cc_final: 0.7045 (mt) outliers start: 30 outliers final: 15 residues processed: 4715 average time/residue: 1.3357 time to fit residues: 11017.4893 Evaluate side-chains 3071 residues out of total 16940 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 3056 time to evaluate : 12.500 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain H residue 103 ASN Chi-restraints excluded: chain H residue 217 VAL Chi-restraints excluded: chain I residue 217 VAL Chi-restraints excluded: chain R residue 217 VAL Chi-restraints excluded: chain 0 residue 217 VAL Chi-restraints excluded: chain 8 residue 217 VAL Chi-restraints excluded: chain 9 residue 217 VAL Chi-restraints excluded: chain h residue 217 VAL Chi-restraints excluded: chain q residue 103 ASN Chi-restraints excluded: chain r residue 217 VAL Chi-restraints excluded: chain AA residue 217 VAL Chi-restraints excluded: chain AI residue 217 VAL Chi-restraints excluded: chain AJ residue 217 VAL Chi-restraints excluded: chain AR residue 217 VAL Chi-restraints excluded: chain A0 residue 103 ASN Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1970 random chunks: chunk 1663 optimal weight: 30.0000 chunk 1493 optimal weight: 0.7980 chunk 828 optimal weight: 1.9990 chunk 510 optimal weight: 2.9990 chunk 1007 optimal weight: 6.9990 chunk 797 optimal weight: 4.9990 chunk 1544 optimal weight: 0.9990 chunk 597 optimal weight: 0.9980 chunk 938 optimal weight: 3.9990 chunk 1149 optimal weight: 10.0000 chunk 1788 optimal weight: 1.9990 overall best weight: 1.3586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 93 GLN ** B 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 119 ASN D 125 GLN E 42 GLN E 46 ASN E 95 GLN E 107 ASN E 201 ASN ** G 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 118 GLN ** H 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 93 GLN I 149 GLN ** J 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 93 GLN L 61 HIS ** L 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 103 ASN L 181 GLN M 42 GLN M 83 GLN M 125 GLN M 126 GLN N 42 GLN N 46 ASN ** N 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 46 ASN P 61 HIS P 149 GLN P 159 ASN Q 93 GLN Q 118 GLN R 93 GLN R 149 GLN ** S 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 103 ASN ** S 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 149 GLN ** U 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 119 ASN U 181 GLN U 207 GLN V 46 ASN V 59 HIS W 42 GLN W 46 ASN W 107 ASN ** W 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 207 GLN X 46 ASN X 159 ASN Y 118 GLN ** Y 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 159 ASN Z 93 GLN ** Z 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 118 GLN 0 46 ASN ** 0 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 149 GLN 0 201 ASN 1 80 GLN 1 103 ASN 1 112 GLN ** 1 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 61 HIS 2 103 ASN 2 201 ASN 3 46 ASN 3 61 HIS 3 80 GLN ** 3 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 119 ASN 4 46 ASN 4 80 GLN 4 83 GLN 4 112 GLN 4 125 GLN 5 42 GLN 5 46 ASN 6 59 HIS 6 159 ASN ** 7 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 118 GLN 7 159 ASN 8 46 ASN 8 93 GLN 8 118 GLN 8 181 GLN 9 93 GLN ** 9 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 46 ASN ** a 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 119 ASN ** a 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 163 GLN a 207 GLN c 99 ASN c 119 ASN c 201 ASN d 125 GLN d 149 GLN e 95 GLN f 159 ASN g 159 ASN ** g 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 93 GLN h 103 ASN h 118 GLN ** h 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 207 GLN i 95 GLN i 149 GLN i 181 GLN i 201 ASN j 103 ASN j 149 GLN ** j 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 59 HIS k 131 ASN ** k 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 163 GLN l 181 GLN m 42 GLN m 119 ASN m 125 GLN m 207 GLN n 42 GLN n 46 ASN ** n 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 107 ASN o 46 ASN o 83 GLN o 149 GLN o 159 ASN p 59 HIS p 159 ASN q 46 ASN q 93 GLN q 95 GLN q 118 GLN r 93 GLN ** r 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 149 GLN r 159 ASN ** s 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** s 103 ASN ** s 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 149 GLN t 46 ASN u 99 ASN u 119 ASN u 181 GLN v 125 GLN ** v 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 42 GLN x 46 ASN x 159 ASN y 46 ASN y 59 HIS y 159 ASN z 46 ASN z 93 GLN ** z 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 118 GLN AA 93 GLN ** AA 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AA 130 GLN AB 103 ASN AB 136 GLN ** AB 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 61 HIS ** AC 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AD 119 ASN AE 46 ASN AE 59 HIS AE 125 GLN AF 46 ASN AF 95 GLN AF 149 GLN AF 201 ASN AG 46 ASN AG 159 ASN ** AH 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AH 159 ASN ** AH 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 59 HIS AI 93 GLN AI 95 GLN AI 118 GLN AJ 46 ASN AJ 93 GLN AJ 95 GLN AJ 125 GLN AJ 136 GLN AJ 149 GLN AJ 201 ASN AJ 207 GLN AK 103 ASN ** AK 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AK 201 ASN AM 61 HIS AM 119 ASN AM 181 GLN AN 125 GLN ** AN 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 149 GLN ** AP 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AQ 125 GLN ** AQ 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AR 93 GLN AR 118 GLN AR 201 ASN AS 42 GLN AS 119 ASN AS 126 GLN AS 149 GLN AT 103 ASN AT 149 GLN AU 46 ASN AU 61 HIS AU 201 ASN ** AU 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AV 119 ASN AV 181 GLN AW 125 GLN AX 42 GLN AX 107 ASN AY 42 GLN AY 103 ASN AY 112 GLN AY 149 GLN AZ 59 HIS A0 93 GLN A0 118 GLN A0 163 GLN A0 201 ASN ** A0 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1 93 GLN ** A1 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1 149 GLN Total number of N/Q/H flips: 201 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7443 moved from start: 0.6513 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.156 159190 Z= 0.336 Angle : 0.809 18.932 215450 Z= 0.424 Chirality : 0.047 0.422 23340 Planarity : 0.007 0.081 28100 Dihedral : 4.981 44.814 21348 Min Nonbonded Distance : 1.997 Molprobity Statistics. All-atom Clashscore : 9.40 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.61 % Favored : 96.39 % Rotamer: Outliers : 3.16 % Allowed : 13.79 % Favored : 83.05 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 7.44 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.05 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.34 (0.05), residues: 19500 helix: -1.76 (0.04), residues: 12180 sheet: -1.90 (0.33), residues: 200 loop : -2.88 (0.06), residues: 7120 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.039 0.002 TRPAI 120 HIS 0.010 0.001 HIS u 59 PHE 0.037 0.003 PHE S 28 TYR 0.032 0.003 TYRAF 169 ARG 0.020 0.001 ARGAA 97 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 39000 Ramachandran restraints generated. 19500 Oldfield, 0 Emsley, 19500 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 39000 Ramachandran restraints generated. 19500 Oldfield, 0 Emsley, 19500 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 5110 residues out of total 16940 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 533 poor density : 4577 time to evaluate : 13.061 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: A 24 ARG cc_start: 0.7582 (mtp85) cc_final: 0.7045 (mmt90) REVERT: A 46 ASN cc_start: 0.8283 (m-40) cc_final: 0.7802 (m-40) REVERT: A 199 TYR cc_start: 0.8981 (t80) cc_final: 0.8585 (t80) REVERT: B 31 LYS cc_start: 0.7909 (ttpt) cc_final: 0.7507 (ttpp) REVERT: B 118 GLN cc_start: 0.8573 (tp40) cc_final: 0.8224 (tp-100) REVERT: B 222 ASP cc_start: 0.7924 (t0) cc_final: 0.7317 (t70) REVERT: C 24 ARG cc_start: 0.6664 (ptp-110) cc_final: 0.6445 (ptp-170) REVERT: C 55 ASP cc_start: 0.8367 (t0) cc_final: 0.8010 (t0) REVERT: C 97 ARG cc_start: 0.7787 (ttm-80) cc_final: 0.7449 (ttp80) REVERT: C 111 ASP cc_start: 0.8141 (m-30) cc_final: 0.7708 (t0) REVERT: C 159 ASN cc_start: 0.8437 (t0) cc_final: 0.8168 (m-40) REVERT: D 200 GLU cc_start: 0.7871 (OUTLIER) cc_final: 0.7023 (mp0) REVERT: E 36 MET cc_start: 0.8534 (mmm) cc_final: 0.8280 (mmm) REVERT: F 25 TYR cc_start: 0.7645 (t80) cc_final: 0.7204 (t80) REVERT: F 135 GLU cc_start: 0.7992 (tm-30) cc_final: 0.7718 (tm-30) REVERT: F 178 ASP cc_start: 0.7797 (t70) cc_final: 0.7592 (t70) REVERT: G 90 ASP cc_start: 0.8636 (t0) cc_final: 0.8224 (t0) REVERT: G 150 ASP cc_start: 0.7860 (OUTLIER) cc_final: 0.7629 (t0) REVERT: G 196 LEU cc_start: 0.9338 (tt) cc_final: 0.8649 (tp) REVERT: G 234 ILE cc_start: 0.8479 (mm) cc_final: 0.8260 (mm) REVERT: H 62 ARG cc_start: 0.6632 (ttt90) cc_final: 0.6160 (ttm-80) REVERT: H 66 TYR cc_start: 0.9262 (t80) cc_final: 0.9037 (t80) REVERT: H 100 ARG cc_start: 0.7554 (mtm110) cc_final: 0.7164 (ptp-170) REVERT: H 111 ASP cc_start: 0.7937 (m-30) cc_final: 0.7493 (t0) REVERT: H 116 ILE cc_start: 0.8167 (OUTLIER) cc_final: 0.7784 (pp) REVERT: H 159 ASN cc_start: 0.8441 (t0) cc_final: 0.8140 (t0) REVERT: I 55 ASP cc_start: 0.8554 (m-30) cc_final: 0.8073 (m-30) REVERT: I 207 GLN cc_start: 0.8479 (mt0) cc_final: 0.8151 (mt0) REVERT: J 94 GLU cc_start: 0.6630 (tm-30) cc_final: 0.6383 (tm-30) REVERT: J 146 GLU cc_start: 0.7718 (tt0) cc_final: 0.7300 (tt0) REVERT: K 7 MET cc_start: 0.6473 (tmm) cc_final: 0.6201 (tpt) REVERT: K 89 ILE cc_start: 0.8628 (mm) cc_final: 0.8409 (mt) REVERT: K 94 GLU cc_start: 0.6834 (tm-30) cc_final: 0.6396 (tm-30) REVERT: K 222 ASP cc_start: 0.7670 (t0) cc_final: 0.7246 (t0) REVERT: L 50 MET cc_start: 0.8462 (mmm) cc_final: 0.8259 (mmm) REVERT: L 182 LYS cc_start: 0.7883 (ttpp) cc_final: 0.7532 (ttmm) REVERT: M 94 GLU cc_start: 0.7998 (tm-30) cc_final: 0.7784 (tm-30) REVERT: M 97 ARG cc_start: 0.8041 (ttp-110) cc_final: 0.7582 (ttp-170) REVERT: M 98 ARG cc_start: 0.7874 (mtm110) cc_final: 0.7579 (mtm110) REVERT: M 122 THR cc_start: 0.8825 (p) cc_final: 0.8606 (t) REVERT: N 61 HIS cc_start: 0.8475 (m-70) cc_final: 0.8109 (m-70) REVERT: N 222 ASP cc_start: 0.7208 (t0) cc_final: 0.6286 (t0) REVERT: O 114 LEU cc_start: 0.7524 (mt) cc_final: 0.6836 (mt) REVERT: O 150 ASP cc_start: 0.6056 (OUTLIER) cc_final: 0.5681 (t0) REVERT: Q 98 ARG cc_start: 0.8070 (mtm-85) cc_final: 0.7801 (mtm110) REVERT: Q 200 GLU cc_start: 0.7399 (OUTLIER) cc_final: 0.7043 (mp0) REVERT: Q 224 ILE cc_start: 0.8935 (OUTLIER) cc_final: 0.8723 (tp) REVERT: R 51 ARG cc_start: 0.7787 (mtp85) cc_final: 0.7327 (mtp85) REVERT: S 32 MET cc_start: 0.6646 (ptm) cc_final: 0.6421 (ptm) REVERT: T 167 GLU cc_start: 0.7480 (tm-30) cc_final: 0.6750 (tm-30) REVERT: V 109 ASP cc_start: 0.7045 (p0) cc_final: 0.5844 (p0) REVERT: X 62 ARG cc_start: 0.5903 (mtp-110) cc_final: 0.5685 (mtp85) REVERT: X 146 GLU cc_start: 0.7624 (mm-30) cc_final: 0.7401 (mt-10) REVERT: X 148 ILE cc_start: 0.8730 (mt) cc_final: 0.8520 (mt) REVERT: Y 176 LEU cc_start: 0.7539 (OUTLIER) cc_final: 0.7204 (mp) REVERT: Y 191 LYS cc_start: 0.7824 (mmtp) cc_final: 0.7615 (mmmm) REVERT: Y 222 ASP cc_start: 0.6575 (t0) cc_final: 0.5965 (t70) REVERT: Z 32 MET cc_start: 0.6874 (mmm) cc_final: 0.6506 (mpp) REVERT: Z 178 ASP cc_start: 0.7773 (t0) cc_final: 0.7542 (t0) REVERT: Z 193 ILE cc_start: 0.7767 (mt) cc_final: 0.7529 (mt) REVERT: Z 203 ASN cc_start: 0.6688 (p0) cc_final: 0.6486 (p0) REVERT: Z 210 ILE cc_start: 0.6986 (OUTLIER) cc_final: 0.6765 (tp) REVERT: 0 88 TRP cc_start: 0.7901 (t60) cc_final: 0.7440 (t60) REVERT: 0 158 PHE cc_start: 0.8216 (OUTLIER) cc_final: 0.7785 (t80) REVERT: 0 159 ASN cc_start: 0.8524 (m-40) cc_final: 0.8202 (m110) REVERT: 2 94 GLU cc_start: 0.6896 (tm-30) cc_final: 0.6543 (tm-30) REVERT: 2 167 GLU cc_start: 0.8496 (tm-30) cc_final: 0.7870 (tm-30) REVERT: 5 87 TRP cc_start: 0.8204 (m100) cc_final: 0.7923 (m100) REVERT: 5 94 GLU cc_start: 0.7234 (mp0) cc_final: 0.6543 (mp0) REVERT: 6 67 ASP cc_start: 0.6281 (m-30) cc_final: 0.6012 (m-30) REVERT: 7 31 LYS cc_start: 0.7739 (mtpt) cc_final: 0.7152 (mtpt) REVERT: 7 50 MET cc_start: 0.8051 (mmm) cc_final: 0.7606 (mmt) REVERT: 7 55 ASP cc_start: 0.7190 (m-30) cc_final: 0.6979 (m-30) REVERT: 7 197 MET cc_start: 0.6346 (mtm) cc_final: 0.6110 (mtm) REVERT: 8 191 LYS cc_start: 0.7935 (mmmm) cc_final: 0.7657 (mmmm) REVERT: a 46 ASN cc_start: 0.7845 (m110) cc_final: 0.7370 (m-40) REVERT: a 200 GLU cc_start: 0.7532 (mt-10) cc_final: 0.7301 (mt-10) REVERT: a 232 ASP cc_start: 0.8043 (t0) cc_final: 0.7818 (m-30) REVERT: b 7 MET cc_start: 0.5757 (mpp) cc_final: 0.5116 (ttt) REVERT: b 94 GLU cc_start: 0.7772 (tm-30) cc_final: 0.7507 (tm-30) REVERT: b 199 TYR cc_start: 0.8787 (t80) cc_final: 0.8565 (t80) REVERT: c 55 ASP cc_start: 0.8555 (t0) cc_final: 0.8049 (t0) REVERT: c 111 ASP cc_start: 0.8006 (OUTLIER) cc_final: 0.7629 (t0) REVERT: c 211 LYS cc_start: 0.8816 (tttm) cc_final: 0.8507 (mttt) REVERT: d 38 GLU cc_start: 0.7524 (tp30) cc_final: 0.7247 (mm-30) REVERT: d 227 TYR cc_start: 0.8850 (m-10) cc_final: 0.8590 (m-10) REVERT: e 90 ASP cc_start: 0.7711 (t70) cc_final: 0.7018 (t70) REVERT: e 94 GLU cc_start: 0.7367 (mp0) cc_final: 0.6862 (mp0) REVERT: e 109 ASP cc_start: 0.8038 (p0) cc_final: 0.7463 (p0) REVERT: e 140 ILE cc_start: 0.8937 (tp) cc_final: 0.8650 (pt) REVERT: e 196 LEU cc_start: 0.8390 (OUTLIER) cc_final: 0.8011 (tp) REVERT: e 226 GLU cc_start: 0.8420 (mm-30) cc_final: 0.7810 (mp0) REVERT: f 25 TYR cc_start: 0.6477 (t80) cc_final: 0.5807 (t80) REVERT: f 57 ILE cc_start: 0.9071 (OUTLIER) cc_final: 0.8819 (tp) REVERT: f 108 ILE cc_start: 0.6574 (mm) cc_final: 0.6205 (mm) REVERT: f 111 ASP cc_start: 0.7827 (m-30) cc_final: 0.7626 (p0) REVERT: f 178 ASP cc_start: 0.7654 (t70) cc_final: 0.7252 (t70) REVERT: f 196 LEU cc_start: 0.8571 (tp) cc_final: 0.8353 (tt) REVERT: f 226 GLU cc_start: 0.7660 (mm-30) cc_final: 0.7369 (mp0) REVERT: g 51 ARG cc_start: 0.8516 (mmm160) cc_final: 0.7915 (mtp85) REVERT: g 98 ARG cc_start: 0.7975 (ttp-110) cc_final: 0.7593 (mtm-85) REVERT: g 214 LYS cc_start: 0.8742 (tptm) cc_final: 0.8242 (tttp) REVERT: h 214 LYS cc_start: 0.7706 (tppt) cc_final: 0.7483 (tptp) REVERT: i 51 ARG cc_start: 0.7973 (mmm160) cc_final: 0.7738 (mmm160) REVERT: k 162 ARG cc_start: 0.8005 (OUTLIER) cc_final: 0.7601 (mtp85) REVERT: k 200 GLU cc_start: 0.6786 (mm-30) cc_final: 0.6327 (mm-30) REVERT: l 50 MET cc_start: 0.7448 (tpp) cc_final: 0.6930 (tpp) REVERT: l 57 ILE cc_start: 0.7449 (mt) cc_final: 0.6890 (mt) REVERT: l 71 LEU cc_start: 0.8654 (tp) cc_final: 0.8451 (tp) REVERT: m 42 GLN cc_start: 0.7212 (pt0) cc_final: 0.6923 (pt0) REVERT: m 168 PRO cc_start: 0.8489 (Cg_endo) cc_final: 0.8221 (Cg_exo) REVERT: m 197 MET cc_start: 0.7482 (mmt) cc_final: 0.7106 (mmm) REVERT: m 203 ASN cc_start: 0.8199 (p0) cc_final: 0.7917 (p0) REVERT: n 149 GLN cc_start: 0.5720 (mp10) cc_final: 0.5400 (mt0) REVERT: n 188 LYS cc_start: 0.7148 (OUTLIER) cc_final: 0.6896 (mtmm) REVERT: o 208 SER cc_start: 0.8711 (t) cc_final: 0.8491 (p) REVERT: p 69 GLU cc_start: 0.7935 (tm-30) cc_final: 0.7557 (tt0) REVERT: p 147 LYS cc_start: 0.8351 (OUTLIER) cc_final: 0.8075 (ttpt) REVERT: q 200 GLU cc_start: 0.6807 (OUTLIER) cc_final: 0.6409 (mp0) REVERT: q 227 TYR cc_start: 0.7334 (m-10) cc_final: 0.6983 (m-10) REVERT: r 42 GLN cc_start: 0.7769 (tp-100) cc_final: 0.7519 (tp-100) REVERT: r 66 TYR cc_start: 0.8174 (t80) cc_final: 0.7795 (t80) REVERT: r 130 GLN cc_start: 0.6566 (mm110) cc_final: 0.6336 (mm-40) REVERT: r 186 ASP cc_start: 0.7249 (p0) cc_final: 0.6954 (p0) REVERT: s 213 LEU cc_start: 0.4578 (mt) cc_final: 0.3885 (tp) REVERT: t 210 ILE cc_start: 0.7438 (OUTLIER) cc_final: 0.6830 (mt) REVERT: v 50 MET cc_start: 0.7780 (tpp) cc_final: 0.7522 (tpp) REVERT: v 163 GLN cc_start: 0.6680 (tt0) cc_final: 0.6278 (tt0) REVERT: z 64 ILE cc_start: 0.8161 (pt) cc_final: 0.7726 (mp) REVERT: z 124 SER cc_start: 0.6977 (m) cc_final: 0.6565 (p) REVERT: z 200 GLU cc_start: 0.5319 (OUTLIER) cc_final: 0.4858 (mp0) REVERT: z 234 ILE cc_start: 0.5515 (OUTLIER) cc_final: 0.5192 (mm) REVERT: AA 120 TRP cc_start: 0.5926 (m-90) cc_final: 0.5695 (m-10) REVERT: AA 124 SER cc_start: 0.7924 (m) cc_final: 0.7672 (p) REVERT: AA 134 ILE cc_start: 0.8096 (mm) cc_final: 0.7868 (mt) REVERT: AB 50 MET cc_start: 0.8077 (mmm) cc_final: 0.7624 (tpt) REVERT: AC 7 MET cc_start: 0.5669 (mpp) cc_final: 0.5213 (tpp) REVERT: AC 59 HIS cc_start: 0.7022 (m90) cc_final: 0.6773 (m-70) REVERT: AC 210 ILE cc_start: 0.7222 (OUTLIER) cc_final: 0.6834 (mm) REVERT: AD 90 ASP cc_start: 0.7197 (t0) cc_final: 0.6973 (t0) REVERT: AD 119 ASN cc_start: 0.6925 (m-40) cc_final: 0.6634 (m110) REVERT: AD 158 PHE cc_start: 0.7548 (t80) cc_final: 0.6982 (t80) REVERT: AE 50 MET cc_start: 0.8806 (tpp) cc_final: 0.8477 (tpp) REVERT: AE 66 TYR cc_start: 0.7215 (OUTLIER) cc_final: 0.6608 (m-80) REVERT: AE 200 GLU cc_start: 0.7153 (OUTLIER) cc_final: 0.6791 (mp0) REVERT: AI 113 LEU cc_start: 0.6430 (OUTLIER) cc_final: 0.6149 (mp) REVERT: AK 46 ASN cc_start: 0.7913 (m-40) cc_final: 0.7385 (m110) REVERT: AK 146 GLU cc_start: 0.7678 (tt0) cc_final: 0.7450 (mt-10) REVERT: AK 184 ILE cc_start: 0.8840 (mm) cc_final: 0.8613 (mp) REVERT: AL 7 MET cc_start: 0.4682 (tpt) cc_final: 0.4013 (mpp) REVERT: AM 94 GLU cc_start: 0.7206 (tp30) cc_final: 0.6791 (tp30) REVERT: AM 111 ASP cc_start: 0.7357 (OUTLIER) cc_final: 0.7115 (t0) REVERT: AN 197 MET cc_start: 0.8255 (mmt) cc_final: 0.7813 (mmt) REVERT: AO 186 ASP cc_start: 0.6516 (t0) cc_final: 0.6284 (t70) REVERT: AO 203 ASN cc_start: 0.6145 (t0) cc_final: 0.5648 (m-40) REVERT: AO 206 CYS cc_start: 0.2911 (m) cc_final: 0.2699 (m) REVERT: AO 226 GLU cc_start: 0.8017 (mm-30) cc_final: 0.7791 (mm-30) REVERT: AP 34 LYS cc_start: 0.8568 (tttm) cc_final: 0.8345 (tttm) REVERT: AP 38 GLU cc_start: 0.7570 (mt-10) cc_final: 0.7339 (mt-10) REVERT: AP 193 ILE cc_start: 0.7928 (mm) cc_final: 0.7633 (mm) REVERT: AP 195 GLU cc_start: 0.8076 (pp20) cc_final: 0.7862 (tt0) REVERT: AQ 98 ARG cc_start: 0.7209 (ptp-110) cc_final: 0.6929 (ptp-170) REVERT: AQ 226 GLU cc_start: 0.8049 (mm-30) cc_final: 0.7713 (mp0) REVERT: AR 68 TRP cc_start: 0.8156 (m100) cc_final: 0.7924 (m100) REVERT: AR 70 ILE cc_start: 0.7827 (mm) cc_final: 0.7385 (mm) REVERT: AR 226 GLU cc_start: 0.7383 (mp0) cc_final: 0.7130 (mp0) REVERT: AS 129 MET cc_start: 0.7391 (mmm) cc_final: 0.6962 (tpp) REVERT: AS 224 ILE cc_start: 0.7621 (mm) cc_final: 0.7403 (mm) REVERT: AT 46 ASN cc_start: 0.8614 (m-40) cc_final: 0.7888 (m-40) REVERT: AT 140 ILE cc_start: 0.8174 (pt) cc_final: 0.7822 (pt) REVERT: AT 186 ASP cc_start: 0.6687 (t0) cc_final: 0.6458 (t70) REVERT: AU 94 GLU cc_start: 0.7152 (tm-30) cc_final: 0.6917 (tm-30) REVERT: AU 226 GLU cc_start: 0.7907 (mm-30) cc_final: 0.7630 (mm-30) REVERT: AV 90 ASP cc_start: 0.7624 (t0) cc_final: 0.7382 (t0) REVERT: AV 195 GLU cc_start: 0.7730 (pm20) cc_final: 0.7476 (pm20) REVERT: AX 36 MET cc_start: 0.7669 (ttt) cc_final: 0.7387 (ttt) REVERT: AX 149 GLN cc_start: 0.8071 (mm-40) cc_final: 0.7776 (mm-40) REVERT: AX 188 LYS cc_start: 0.8056 (ptpp) cc_final: 0.7841 (ptmm) REVERT: AZ 42 GLN cc_start: 0.7930 (mm-40) cc_final: 0.7593 (mm-40) REVERT: AZ 135 GLU cc_start: 0.7736 (mp0) cc_final: 0.6845 (mp0) REVERT: AZ 166 LYS cc_start: 0.8798 (ptpt) cc_final: 0.8554 (mttp) REVERT: AZ 167 GLU cc_start: 0.8146 (tt0) cc_final: 0.7936 (tt0) REVERT: AZ 199 TYR cc_start: 0.8424 (t80) cc_final: 0.8136 (t80) REVERT: A0 98 ARG cc_start: 0.7475 (OUTLIER) cc_final: 0.7249 (mtm180) REVERT: A0 205 GLU cc_start: 0.7531 (mp0) cc_final: 0.7259 (mp0) REVERT: A1 89 ILE cc_start: 0.7408 (mt) cc_final: 0.6972 (mt) REVERT: A1 94 GLU cc_start: 0.7998 (mm-30) cc_final: 0.7757 (mm-30) REVERT: A1 153 SER cc_start: 0.8014 (t) cc_final: 0.7724 (t) outliers start: 533 outliers final: 217 residues processed: 4871 average time/residue: 1.2408 time to fit residues: 10615.7392 Evaluate side-chains 3810 residues out of total 16940 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 242 poor density : 3568 time to evaluate : 12.852 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 3 THR Chi-restraints excluded: chain A residue 178 ASP Chi-restraints excluded: chain B residue 160 THR Chi-restraints excluded: chain B residue 210 ILE Chi-restraints excluded: chain C residue 193 ILE Chi-restraints excluded: chain D residue 200 GLU Chi-restraints excluded: chain E residue 224 ILE Chi-restraints excluded: chain F residue 119 ASN Chi-restraints excluded: chain F residue 217 VAL Chi-restraints excluded: chain G residue 119 ASN Chi-restraints excluded: chain G residue 150 ASP Chi-restraints excluded: chain G residue 232 ASP Chi-restraints excluded: chain H residue 116 ILE Chi-restraints excluded: chain H residue 119 ASN Chi-restraints excluded: chain H residue 192 VAL Chi-restraints excluded: chain H residue 217 VAL Chi-restraints excluded: chain I residue 217 VAL Chi-restraints excluded: chain I residue 224 ILE Chi-restraints excluded: chain J residue 206 CYS Chi-restraints excluded: chain K residue 3 THR Chi-restraints excluded: chain K residue 150 ASP Chi-restraints excluded: chain K residue 206 CYS Chi-restraints excluded: chain K residue 210 ILE Chi-restraints excluded: chain L residue 27 SER Chi-restraints excluded: chain L residue 52 THR Chi-restraints excluded: chain L residue 56 SER Chi-restraints excluded: chain L residue 119 ASN Chi-restraints excluded: chain L residue 217 VAL Chi-restraints excluded: chain M residue 106 VAL Chi-restraints excluded: chain M residue 195 GLU Chi-restraints excluded: chain M residue 221 SER Chi-restraints excluded: chain O residue 123 ILE Chi-restraints excluded: chain O residue 150 ASP Chi-restraints excluded: chain O residue 217 VAL Chi-restraints excluded: chain P residue 176 LEU Chi-restraints excluded: chain P residue 196 LEU Chi-restraints excluded: chain P residue 197 MET Chi-restraints excluded: chain Q residue 64 ILE Chi-restraints excluded: chain Q residue 96 VAL Chi-restraints excluded: chain Q residue 119 ASN Chi-restraints excluded: chain Q residue 200 GLU Chi-restraints excluded: chain Q residue 201 ASN Chi-restraints excluded: chain Q residue 223 VAL Chi-restraints excluded: chain Q residue 224 ILE Chi-restraints excluded: chain Q residue 228 VAL Chi-restraints excluded: chain R residue 203 ASN Chi-restraints excluded: chain S residue 77 SER Chi-restraints excluded: chain S residue 107 ASN Chi-restraints excluded: chain S residue 234 ILE Chi-restraints excluded: chain U residue 184 ILE Chi-restraints excluded: chain U residue 196 LEU Chi-restraints excluded: chain V residue 2 VAL Chi-restraints excluded: chain V residue 26 LYS Chi-restraints excluded: chain V residue 59 HIS Chi-restraints excluded: chain V residue 128 LEU Chi-restraints excluded: chain V residue 213 LEU Chi-restraints excluded: chain X residue 124 SER Chi-restraints excluded: chain X residue 161 VAL Chi-restraints excluded: chain X residue 217 VAL Chi-restraints excluded: chain Y residue 176 LEU Chi-restraints excluded: chain Y residue 200 GLU Chi-restraints excluded: chain Z residue 142 LEU Chi-restraints excluded: chain Z residue 210 ILE Chi-restraints excluded: chain Z residue 213 LEU Chi-restraints excluded: chain 0 residue 106 VAL Chi-restraints excluded: chain 0 residue 158 PHE Chi-restraints excluded: chain 0 residue 181 GLN Chi-restraints excluded: chain 0 residue 192 VAL Chi-restraints excluded: chain 0 residue 217 VAL Chi-restraints excluded: chain 1 residue 32 MET Chi-restraints excluded: chain 1 residue 66 TYR Chi-restraints excluded: chain 1 residue 228 VAL Chi-restraints excluded: chain 2 residue 27 SER Chi-restraints excluded: chain 2 residue 140 ILE Chi-restraints excluded: chain 2 residue 197 MET Chi-restraints excluded: chain 2 residue 201 ASN Chi-restraints excluded: chain 3 residue 76 LEU Chi-restraints excluded: chain 3 residue 210 ILE Chi-restraints excluded: chain 3 residue 213 LEU Chi-restraints excluded: chain 4 residue 96 VAL Chi-restraints excluded: chain 4 residue 213 LEU Chi-restraints excluded: chain 5 residue 135 GLU Chi-restraints excluded: chain 6 residue 161 VAL Chi-restraints excluded: chain 6 residue 206 CYS Chi-restraints excluded: chain 6 residue 217 VAL Chi-restraints excluded: chain 7 residue 98 ARG Chi-restraints excluded: chain 8 residue 96 VAL Chi-restraints excluded: chain 8 residue 214 LYS Chi-restraints excluded: chain 8 residue 217 VAL Chi-restraints excluded: chain 9 residue 57 ILE Chi-restraints excluded: chain 9 residue 153 SER Chi-restraints excluded: chain 9 residue 217 VAL Chi-restraints excluded: chain a residue 47 SER Chi-restraints excluded: chain a residue 89 ILE Chi-restraints excluded: chain a residue 96 VAL Chi-restraints excluded: chain a residue 107 ASN Chi-restraints excluded: chain a residue 119 ASN Chi-restraints excluded: chain a residue 123 ILE Chi-restraints excluded: chain a residue 147 LYS Chi-restraints excluded: chain a residue 207 GLN Chi-restraints excluded: chain b residue 2 VAL Chi-restraints excluded: chain b residue 27 SER Chi-restraints excluded: chain b residue 56 SER Chi-restraints excluded: chain b residue 109 ASP Chi-restraints excluded: chain c residue 79 SER Chi-restraints excluded: chain c residue 111 ASP Chi-restraints excluded: chain e residue 119 ASN Chi-restraints excluded: chain e residue 176 LEU Chi-restraints excluded: chain e residue 196 LEU Chi-restraints excluded: chain e residue 223 VAL Chi-restraints excluded: chain f residue 57 ILE Chi-restraints excluded: chain f residue 217 VAL Chi-restraints excluded: chain g residue 32 MET Chi-restraints excluded: chain h residue 77 SER Chi-restraints excluded: chain h residue 106 VAL Chi-restraints excluded: chain h residue 179 VAL Chi-restraints excluded: chain h residue 193 ILE Chi-restraints excluded: chain h residue 196 LEU Chi-restraints excluded: chain h residue 217 VAL Chi-restraints excluded: chain i residue 32 MET Chi-restraints excluded: chain i residue 96 VAL Chi-restraints excluded: chain i residue 119 ASN Chi-restraints excluded: chain i residue 128 LEU Chi-restraints excluded: chain i residue 224 ILE Chi-restraints excluded: chain j residue 155 CYS Chi-restraints excluded: chain j residue 231 CYS Chi-restraints excluded: chain k residue 32 MET Chi-restraints excluded: chain k residue 160 THR Chi-restraints excluded: chain k residue 162 ARG Chi-restraints excluded: chain l residue 32 MET Chi-restraints excluded: chain l residue 63 LEU Chi-restraints excluded: chain l residue 119 ASN Chi-restraints excluded: chain l residue 122 THR Chi-restraints excluded: chain l residue 217 VAL Chi-restraints excluded: chain m residue 64 ILE Chi-restraints excluded: chain m residue 179 VAL Chi-restraints excluded: chain n residue 135 GLU Chi-restraints excluded: chain n residue 188 LYS Chi-restraints excluded: chain n residue 224 ILE Chi-restraints excluded: chain n residue 234 ILE Chi-restraints excluded: chain p residue 147 LYS Chi-restraints excluded: chain p residue 193 ILE Chi-restraints excluded: chain p residue 194 VAL Chi-restraints excluded: chain q residue 103 ASN Chi-restraints excluded: chain q residue 200 GLU Chi-restraints excluded: chain r residue 172 PHE Chi-restraints excluded: chain r residue 217 VAL Chi-restraints excluded: chain s residue 107 ASN Chi-restraints excluded: chain t residue 70 ILE Chi-restraints excluded: chain t residue 210 ILE Chi-restraints excluded: chain u residue 122 THR Chi-restraints excluded: chain u residue 124 SER Chi-restraints excluded: chain w residue 135 GLU Chi-restraints excluded: chain x residue 31 LYS Chi-restraints excluded: chain x residue 55 ASP Chi-restraints excluded: chain x residue 71 LEU Chi-restraints excluded: chain y residue 96 VAL Chi-restraints excluded: chain z residue 200 GLU Chi-restraints excluded: chain z residue 234 ILE Chi-restraints excluded: chain AA residue 96 VAL Chi-restraints excluded: chain AA residue 106 VAL Chi-restraints excluded: chain AA residue 119 ASN Chi-restraints excluded: chain AA residue 172 PHE Chi-restraints excluded: chain AA residue 217 VAL Chi-restraints excluded: chain AA residue 226 GLU Chi-restraints excluded: chain AB residue 3 THR Chi-restraints excluded: chain AB residue 96 VAL Chi-restraints excluded: chain AC residue 210 ILE Chi-restraints excluded: chain AD residue 106 VAL Chi-restraints excluded: chain AD residue 184 ILE Chi-restraints excluded: chain AD residue 217 VAL Chi-restraints excluded: chain AE residue 66 TYR Chi-restraints excluded: chain AE residue 96 VAL Chi-restraints excluded: chain AE residue 200 GLU Chi-restraints excluded: chain AE residue 213 LEU Chi-restraints excluded: chain AF residue 106 VAL Chi-restraints excluded: chain AF residue 135 GLU Chi-restraints excluded: chain AG residue 77 SER Chi-restraints excluded: chain AG residue 122 THR Chi-restraints excluded: chain AG residue 123 ILE Chi-restraints excluded: chain AG residue 217 VAL Chi-restraints excluded: chain AH residue 67 ASP Chi-restraints excluded: chain AH residue 171 ASP Chi-restraints excluded: chain AH residue 223 VAL Chi-restraints excluded: chain AI residue 77 SER Chi-restraints excluded: chain AI residue 113 LEU Chi-restraints excluded: chain AI residue 217 VAL Chi-restraints excluded: chain AJ residue 92 VAL Chi-restraints excluded: chain AJ residue 106 VAL Chi-restraints excluded: chain AJ residue 165 SER Chi-restraints excluded: chain AJ residue 217 VAL Chi-restraints excluded: chain AJ residue 226 GLU Chi-restraints excluded: chain AK residue 3 THR Chi-restraints excluded: chain AK residue 96 VAL Chi-restraints excluded: chain AL residue 36 MET Chi-restraints excluded: chain AL residue 103 ASN Chi-restraints excluded: chain AL residue 134 ILE Chi-restraints excluded: chain AL residue 223 VAL Chi-restraints excluded: chain AM residue 111 ASP Chi-restraints excluded: chain AM residue 197 MET Chi-restraints excluded: chain AN residue 32 MET Chi-restraints excluded: chain AN residue 106 VAL Chi-restraints excluded: chain AN residue 213 LEU Chi-restraints excluded: chain AN residue 221 SER Chi-restraints excluded: chain AP residue 29 SER Chi-restraints excluded: chain AP residue 119 ASN Chi-restraints excluded: chain AP residue 122 THR Chi-restraints excluded: chain AP residue 179 VAL Chi-restraints excluded: chain AP residue 217 VAL Chi-restraints excluded: chain AR residue 64 ILE Chi-restraints excluded: chain AR residue 129 MET Chi-restraints excluded: chain AR residue 193 ILE Chi-restraints excluded: chain AR residue 217 VAL Chi-restraints excluded: chain AS residue 81 PHE Chi-restraints excluded: chain AS residue 103 ASN Chi-restraints excluded: chain AU residue 114 LEU Chi-restraints excluded: chain AU residue 201 ASN Chi-restraints excluded: chain AU residue 232 ASP Chi-restraints excluded: chain AV residue 32 MET Chi-restraints excluded: chain AV residue 128 LEU Chi-restraints excluded: chain AV residue 234 ILE Chi-restraints excluded: chain AW residue 106 VAL Chi-restraints excluded: chain AW residue 119 ASN Chi-restraints excluded: chain AW residue 153 SER Chi-restraints excluded: chain AW residue 165 SER Chi-restraints excluded: chain AX residue 160 THR Chi-restraints excluded: chain AX residue 196 LEU Chi-restraints excluded: chain AY residue 93 GLN Chi-restraints excluded: chain AY residue 96 VAL Chi-restraints excluded: chain AY residue 103 ASN Chi-restraints excluded: chain AY residue 217 VAL Chi-restraints excluded: chain AZ residue 178 ASP Chi-restraints excluded: chain AZ residue 223 VAL Chi-restraints excluded: chain AZ residue 229 LYS Chi-restraints excluded: chain A0 residue 98 ARG Chi-restraints excluded: chain A0 residue 207 GLN Chi-restraints excluded: chain A1 residue 64 ILE Chi-restraints excluded: chain A1 residue 75 SER Chi-restraints excluded: chain A1 residue 103 ASN Chi-restraints excluded: chain A1 residue 119 ASN Chi-restraints excluded: chain A1 residue 122 THR Chi-restraints excluded: chain A1 residue 192 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1970 random chunks: chunk 994 optimal weight: 6.9990 chunk 555 optimal weight: 6.9990 chunk 1488 optimal weight: 30.0000 chunk 1218 optimal weight: 0.9980 chunk 493 optimal weight: 0.9980 chunk 1792 optimal weight: 0.7980 chunk 1936 optimal weight: 0.9980 chunk 1596 optimal weight: 8.9990 chunk 1777 optimal weight: 0.4980 chunk 610 optimal weight: 1.9990 chunk 1437 optimal weight: 7.9990 overall best weight: 0.8580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 201 ASN ** B 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 125 GLN G 61 HIS H 159 ASN ** H 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 93 GLN ** I 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 201 ASN ** J 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 159 ASN ** L 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 201 ASN M 59 HIS M 126 GLN ** N 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 201 ASN P 59 HIS ** P 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 103 ASN Q 203 ASN Q 207 GLN R 201 ASN S 42 GLN ** S 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 61 HIS ** U 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 42 GLN W 107 ASN ** W 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 46 ASN Y 61 HIS ** 0 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 207 GLN 1 42 GLN ** 1 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 42 GLN 4 112 GLN 5 61 HIS 5 95 GLN ** 5 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 46 ASN ** 7 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 118 GLN 8 207 GLN 9 201 ASN a 46 ASN ** a 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 201 ASN c 119 ASN e 46 ASN e 149 GLN f 61 HIS ** f 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 201 ASN h 159 ASN i 42 GLN i 61 HIS ** i 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 42 GLN ** j 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 93 GLN ** l 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 42 GLN ** m 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 112 GLN q 131 ASN ** q 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 95 GLN r 159 ASN ** s 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 46 ASN t 93 GLN t 112 GLN t 149 GLN ** v 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 177 GLN x 149 GLN y 61 HIS z 46 ASN z 59 HIS ** z 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AA 46 ASN AA 80 GLN ** AA 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AA 103 ASN AA 125 GLN AA 201 ASN AB 136 GLN AD 136 GLN AE 149 GLN AE 201 ASN ** AF 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AG 59 HIS ** AH 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 95 GLN AI 201 ASN AJ 46 ASN ** AJ 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AJ 201 ASN ** AK 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AL 46 ASN AL 93 GLN AL 103 ASN ** AN 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 95 GLN AO 149 GLN AO 163 GLN ** AP 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AP 149 GLN AP 159 ASN AQ 46 ASN AQ 93 GLN ** AQ 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AR 207 GLN AS 61 HIS AS 83 GLN ** AS 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AS 177 GLN ** AT 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AV 112 GLN ** AV 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AW 93 GLN ** AW 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AX 149 GLN AY 125 GLN AZ 93 GLN A0 136 GLN A0 159 ASN Total number of N/Q/H flips: 93 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7716 moved from start: 0.7642 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.055 159190 Z= 0.200 Angle : 0.594 13.240 215450 Z= 0.304 Chirality : 0.042 0.197 23340 Planarity : 0.005 0.065 28100 Dihedral : 4.157 35.026 21343 Min Nonbonded Distance : 2.098 Molprobity Statistics. All-atom Clashscore : 8.10 Ramachandran Plot: Outliers : 0.04 % Allowed : 2.48 % Favored : 97.48 % Rotamer: Outliers : 2.74 % Allowed : 18.22 % Favored : 79.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.44 % 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: -2.18 (0.05), residues: 19500 helix: -0.74 (0.05), residues: 12390 sheet: -1.61 (0.29), residues: 300 loop : -2.66 (0.06), residues: 6810 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP k 87 HIS 0.032 0.001 HIS V 59 PHE 0.025 0.001 PHE 7 172 TYR 0.030 0.001 TYR B 199 ARG 0.009 0.001 ARG d 100 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 39000 Ramachandran restraints generated. 19500 Oldfield, 0 Emsley, 19500 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 39000 Ramachandran restraints generated. 19500 Oldfield, 0 Emsley, 19500 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4417 residues out of total 16940 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 462 poor density : 3955 time to evaluate : 13.115 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: A 24 ARG cc_start: 0.7661 (mtp85) cc_final: 0.7211 (mmt90) REVERT: A 46 ASN cc_start: 0.8180 (m-40) cc_final: 0.7629 (m-40) REVERT: A 118 GLN cc_start: 0.7744 (tm-30) cc_final: 0.7532 (tm-30) REVERT: A 119 ASN cc_start: 0.8781 (OUTLIER) cc_final: 0.8511 (m-40) REVERT: A 199 TYR cc_start: 0.8973 (t80) cc_final: 0.8636 (t80) REVERT: B 31 LYS cc_start: 0.8272 (ttpt) cc_final: 0.8013 (ttpp) REVERT: B 50 MET cc_start: 0.9055 (mmm) cc_final: 0.8788 (mmm) REVERT: B 94 GLU cc_start: 0.7342 (tm-30) cc_final: 0.7138 (tm-30) REVERT: B 118 GLN cc_start: 0.8517 (tp40) cc_final: 0.8181 (tp-100) REVERT: B 222 ASP cc_start: 0.7684 (t0) cc_final: 0.7078 (t70) REVERT: B 226 GLU cc_start: 0.7884 (mp0) cc_final: 0.7553 (mp0) REVERT: C 55 ASP cc_start: 0.8545 (t0) cc_final: 0.8087 (t0) REVERT: C 111 ASP cc_start: 0.8109 (m-30) cc_final: 0.7691 (t0) REVERT: C 159 ASN cc_start: 0.8467 (t0) cc_final: 0.8190 (m-40) REVERT: C 162 ARG cc_start: 0.8034 (mtp85) cc_final: 0.7654 (mmm-85) REVERT: C 196 LEU cc_start: 0.8670 (tp) cc_final: 0.8271 (tp) REVERT: C 199 TYR cc_start: 0.7911 (t80) cc_final: 0.7621 (t80) REVERT: E 36 MET cc_start: 0.8579 (mmm) cc_final: 0.8323 (mmm) REVERT: E 55 ASP cc_start: 0.8174 (m-30) cc_final: 0.7771 (m-30) REVERT: E 135 GLU cc_start: 0.7728 (OUTLIER) cc_final: 0.7037 (mp0) REVERT: F 25 TYR cc_start: 0.7516 (t80) cc_final: 0.7243 (t80) REVERT: F 150 ASP cc_start: 0.7418 (OUTLIER) cc_final: 0.7205 (t0) REVERT: F 178 ASP cc_start: 0.7824 (t70) cc_final: 0.7583 (t70) REVERT: F 181 GLN cc_start: 0.8497 (tt0) cc_final: 0.8266 (tt0) REVERT: F 226 GLU cc_start: 0.8311 (mm-30) cc_final: 0.8004 (mm-30) REVERT: G 90 ASP cc_start: 0.8658 (t0) cc_final: 0.8271 (t0) REVERT: G 234 ILE cc_start: 0.8451 (mm) cc_final: 0.8224 (mm) REVERT: H 62 ARG cc_start: 0.6601 (ttt90) cc_final: 0.6177 (ttm-80) REVERT: H 66 TYR cc_start: 0.9187 (t80) cc_final: 0.8947 (t80) REVERT: H 111 ASP cc_start: 0.7991 (m-30) cc_final: 0.7565 (t0) REVERT: H 116 ILE cc_start: 0.8208 (OUTLIER) cc_final: 0.7806 (pp) REVERT: I 55 ASP cc_start: 0.8627 (m-30) cc_final: 0.8399 (m-30) REVERT: I 232 ASP cc_start: 0.8920 (OUTLIER) cc_final: 0.8688 (m-30) REVERT: J 111 ASP cc_start: 0.8128 (m-30) cc_final: 0.7921 (m-30) REVERT: J 146 GLU cc_start: 0.7688 (tt0) cc_final: 0.7451 (mt-10) REVERT: K 31 LYS cc_start: 0.8407 (ttpt) cc_final: 0.7905 (ttpp) REVERT: K 35 ASP cc_start: 0.7912 (p0) cc_final: 0.7677 (p0) REVERT: K 94 GLU cc_start: 0.6891 (tm-30) cc_final: 0.6372 (tm-30) REVERT: K 129 MET cc_start: 0.8659 (mtm) cc_final: 0.8326 (mtm) REVERT: K 146 GLU cc_start: 0.7995 (mt-10) cc_final: 0.7783 (tt0) REVERT: K 226 GLU cc_start: 0.7730 (mp0) cc_final: 0.7331 (mp0) REVERT: L 32 MET cc_start: 0.8082 (ttt) cc_final: 0.7824 (ttt) REVERT: L 182 LYS cc_start: 0.7925 (ttpp) cc_final: 0.7592 (ttmm) REVERT: M 42 GLN cc_start: 0.8347 (mt0) cc_final: 0.8062 (mt0) REVERT: M 94 GLU cc_start: 0.7927 (tm-30) cc_final: 0.7671 (tm-30) REVERT: M 97 ARG cc_start: 0.8093 (ttp-110) cc_final: 0.7836 (ttp-110) REVERT: M 122 THR cc_start: 0.8783 (p) cc_final: 0.8565 (t) REVERT: N 61 HIS cc_start: 0.8631 (m-70) cc_final: 0.8250 (m-70) REVERT: P 36 MET cc_start: 0.8647 (tpp) cc_final: 0.8400 (tpt) REVERT: P 38 GLU cc_start: 0.8136 (mt-10) cc_final: 0.7869 (mt-10) REVERT: P 55 ASP cc_start: 0.8231 (m-30) cc_final: 0.8027 (m-30) REVERT: P 196 LEU cc_start: 0.8471 (OUTLIER) cc_final: 0.7458 (tt) REVERT: P 217 VAL cc_start: 0.6038 (OUTLIER) cc_final: 0.5834 (p) REVERT: Q 51 ARG cc_start: 0.8337 (mmm-85) cc_final: 0.8116 (mmm-85) REVERT: Q 98 ARG cc_start: 0.7972 (mtm-85) cc_final: 0.7739 (mtm110) REVERT: Q 132 GLU cc_start: 0.8081 (tp30) cc_final: 0.7620 (tp30) REVERT: R 51 ARG cc_start: 0.8118 (mtp85) cc_final: 0.7763 (mtp85) REVERT: R 55 ASP cc_start: 0.8349 (m-30) cc_final: 0.8107 (m-30) REVERT: R 69 GLU cc_start: 0.8049 (tp30) cc_final: 0.7580 (tp30) REVERT: R 132 GLU cc_start: 0.7640 (tp30) cc_final: 0.7380 (tp30) REVERT: R 188 LYS cc_start: 0.8273 (OUTLIER) cc_final: 0.8063 (ttpp) REVERT: R 226 GLU cc_start: 0.8437 (mm-30) cc_final: 0.8084 (mp0) REVERT: S 100 ARG cc_start: 0.7149 (tpp80) cc_final: 0.6842 (ttp-170) REVERT: T 34 LYS cc_start: 0.8556 (OUTLIER) cc_final: 0.8094 (ttmt) REVERT: T 94 GLU cc_start: 0.6951 (tm-30) cc_final: 0.6190 (tm-30) REVERT: T 98 ARG cc_start: 0.7270 (mtm110) cc_final: 0.6988 (mtm110) REVERT: V 226 GLU cc_start: 0.7680 (mp0) cc_final: 0.7307 (mp0) REVERT: W 148 ILE cc_start: 0.8312 (mp) cc_final: 0.7787 (mt) REVERT: W 167 GLU cc_start: 0.7889 (tm-30) cc_final: 0.7593 (tm-30) REVERT: X 150 ASP cc_start: 0.4956 (OUTLIER) cc_final: 0.4745 (t0) REVERT: Y 176 LEU cc_start: 0.7879 (mp) cc_final: 0.7330 (mp) REVERT: Z 93 GLN cc_start: 0.7503 (mt0) cc_final: 0.7233 (mt0) REVERT: Z 193 ILE cc_start: 0.8130 (mt) cc_final: 0.7846 (mt) REVERT: 0 68 TRP cc_start: 0.7411 (m100) cc_final: 0.7186 (m100) REVERT: 2 26 LYS cc_start: 0.7900 (mmmm) cc_final: 0.7546 (mtmm) REVERT: 3 148 ILE cc_start: 0.7423 (mt) cc_final: 0.7220 (mp) REVERT: 4 94 GLU cc_start: 0.6910 (mm-30) cc_final: 0.6440 (tp30) REVERT: 4 167 GLU cc_start: 0.7931 (tm-30) cc_final: 0.6422 (tm-30) REVERT: 4 183 SER cc_start: 0.8301 (OUTLIER) cc_final: 0.8063 (m) REVERT: 4 200 GLU cc_start: 0.7684 (OUTLIER) cc_final: 0.7374 (mp0) REVERT: 5 50 MET cc_start: 0.8789 (tpt) cc_final: 0.8588 (tpt) REVERT: 5 94 GLU cc_start: 0.7221 (mp0) cc_final: 0.6556 (mp0) REVERT: 5 166 LYS cc_start: 0.8434 (pttt) cc_final: 0.8206 (ptpp) REVERT: 6 25 TYR cc_start: 0.6842 (t80) cc_final: 0.6510 (t80) REVERT: 6 150 ASP cc_start: 0.5919 (OUTLIER) cc_final: 0.5342 (t0) REVERT: 7 196 LEU cc_start: 0.8579 (tt) cc_final: 0.8356 (mm) REVERT: 8 135 GLU cc_start: 0.7775 (OUTLIER) cc_final: 0.6985 (mp0) REVERT: 8 187 GLU cc_start: 0.5941 (pp20) cc_final: 0.5667 (pp20) REVERT: 9 38 GLU cc_start: 0.7869 (tt0) cc_final: 0.7461 (tt0) REVERT: a 46 ASN cc_start: 0.8366 (m-40) cc_final: 0.7887 (m-40) REVERT: a 93 GLN cc_start: 0.7704 (OUTLIER) cc_final: 0.6608 (mp10) REVERT: a 97 ARG cc_start: 0.7824 (ttp-110) cc_final: 0.7361 (mtt180) REVERT: b 7 MET cc_start: 0.6222 (mpp) cc_final: 0.4992 (tpp) REVERT: b 146 GLU cc_start: 0.7912 (mt-10) cc_final: 0.7603 (tt0) REVERT: b 199 TYR cc_start: 0.8802 (t80) cc_final: 0.8394 (t80) REVERT: b 203 ASN cc_start: 0.8353 (t0) cc_final: 0.8012 (t0) REVERT: b 222 ASP cc_start: 0.7574 (m-30) cc_final: 0.6954 (t70) REVERT: c 55 ASP cc_start: 0.8581 (t0) cc_final: 0.8070 (t0) REVERT: c 94 GLU cc_start: 0.7464 (tp30) cc_final: 0.7193 (tp30) REVERT: c 178 ASP cc_start: 0.8098 (t0) cc_final: 0.7708 (t0) REVERT: c 226 GLU cc_start: 0.8452 (mp0) cc_final: 0.7935 (mp0) REVERT: d 123 ILE cc_start: 0.8661 (OUTLIER) cc_final: 0.8450 (mp) REVERT: e 166 LYS cc_start: 0.8975 (ptpt) cc_final: 0.8728 (ptpp) REVERT: e 226 GLU cc_start: 0.8384 (mm-30) cc_final: 0.8114 (mp0) REVERT: f 108 ILE cc_start: 0.7036 (mm) cc_final: 0.6637 (mm) REVERT: f 111 ASP cc_start: 0.8110 (m-30) cc_final: 0.7893 (p0) REVERT: f 178 ASP cc_start: 0.7770 (t70) cc_final: 0.7367 (t70) REVERT: f 226 GLU cc_start: 0.7789 (mm-30) cc_final: 0.7551 (mm-30) REVERT: g 51 ARG cc_start: 0.8472 (mmm160) cc_final: 0.8147 (mtp85) REVERT: g 214 LYS cc_start: 0.8710 (tptm) cc_final: 0.8421 (tttm) REVERT: h 103 ASN cc_start: 0.8528 (p0) cc_final: 0.8275 (p0) REVERT: h 178 ASP cc_start: 0.8454 (t70) cc_final: 0.8185 (t70) REVERT: h 197 MET cc_start: 0.8064 (mmm) cc_final: 0.7826 (mmm) REVERT: i 51 ARG cc_start: 0.8299 (mmm160) cc_final: 0.8056 (mmm160) REVERT: i 62 ARG cc_start: 0.6734 (ttm-80) cc_final: 0.6419 (ptm160) REVERT: j 35 ASP cc_start: 0.7783 (p0) cc_final: 0.7429 (m-30) REVERT: j 107 ASN cc_start: 0.6896 (t0) cc_final: 0.6591 (t0) REVERT: k 162 ARG cc_start: 0.8370 (OUTLIER) cc_final: 0.8125 (mtp85) REVERT: k 201 ASN cc_start: 0.7706 (t0) cc_final: 0.7350 (t0) REVERT: k 210 ILE cc_start: 0.7533 (OUTLIER) cc_final: 0.7083 (mm) REVERT: k 226 GLU cc_start: 0.8106 (mp0) cc_final: 0.7737 (mp0) REVERT: l 53 LEU cc_start: 0.8899 (tt) cc_final: 0.8673 (tp) REVERT: l 193 ILE cc_start: 0.6812 (mm) cc_final: 0.6556 (mm) REVERT: m 38 GLU cc_start: 0.7506 (tp30) cc_final: 0.6675 (tp30) REVERT: m 64 ILE cc_start: 0.7040 (mm) cc_final: 0.6778 (mt) REVERT: m 103 ASN cc_start: 0.7488 (t0) cc_final: 0.7156 (p0) REVERT: n 42 GLN cc_start: 0.8523 (mt0) cc_final: 0.8264 (mt0) REVERT: n 162 ARG cc_start: 0.8541 (mmm-85) cc_final: 0.8313 (mmm-85) REVERT: n 188 LYS cc_start: 0.7384 (OUTLIER) cc_final: 0.7008 (mtmm) REVERT: o 167 GLU cc_start: 0.8275 (tt0) cc_final: 0.7900 (tt0) REVERT: o 208 SER cc_start: 0.8819 (t) cc_final: 0.8498 (p) REVERT: p 55 ASP cc_start: 0.7870 (m-30) cc_final: 0.7628 (m-30) REVERT: p 195 GLU cc_start: 0.6540 (mt-10) cc_final: 0.6315 (pt0) REVERT: p 226 GLU cc_start: 0.7970 (mp0) cc_final: 0.7698 (mp0) REVERT: q 42 GLN cc_start: 0.7737 (tt0) cc_final: 0.7493 (mt0) REVERT: r 120 TRP cc_start: 0.5611 (m100) cc_final: 0.5097 (m100) REVERT: r 207 GLN cc_start: 0.7667 (tt0) cc_final: 0.7356 (tt0) REVERT: s 50 MET cc_start: 0.8093 (tpp) cc_final: 0.7670 (tpt) REVERT: s 213 LEU cc_start: 0.4872 (mt) cc_final: 0.4416 (tp) REVERT: t 210 ILE cc_start: 0.7563 (mm) cc_final: 0.6934 (mt) REVERT: u 57 ILE cc_start: 0.7693 (mt) cc_final: 0.7264 (mt) REVERT: u 88 TRP cc_start: 0.8227 (t60) cc_final: 0.7890 (t60) REVERT: u 90 ASP cc_start: 0.6903 (t0) cc_final: 0.6605 (t0) REVERT: u 129 MET cc_start: 0.5131 (tpp) cc_final: 0.4889 (mmm) REVERT: x 196 LEU cc_start: 0.8477 (mt) cc_final: 0.8068 (mm) REVERT: z 32 MET cc_start: 0.6851 (mmp) cc_final: 0.6611 (mmp) REVERT: z 124 SER cc_start: 0.7210 (m) cc_final: 0.6901 (p) REVERT: z 193 ILE cc_start: 0.8064 (mt) cc_final: 0.7762 (mt) REVERT: z 226 GLU cc_start: 0.7431 (mp0) cc_final: 0.7196 (mp0) REVERT: AA 124 SER cc_start: 0.7825 (m) cc_final: 0.7558 (p) REVERT: AA 134 ILE cc_start: 0.8243 (mm) cc_final: 0.8038 (mt) REVERT: AA 181 GLN cc_start: 0.7744 (OUTLIER) cc_final: 0.7482 (mm-40) REVERT: AD 90 ASP cc_start: 0.7496 (t0) cc_final: 0.7034 (t0) REVERT: AD 119 ASN cc_start: 0.7261 (m-40) cc_final: 0.7035 (m-40) REVERT: AF 94 GLU cc_start: 0.7358 (mp0) cc_final: 0.6976 (mp0) REVERT: AG 97 ARG cc_start: 0.7524 (ttp80) cc_final: 0.7002 (ttp-110) REVERT: AG 129 MET cc_start: 0.6315 (tpp) cc_final: 0.6004 (tpp) REVERT: AG 146 GLU cc_start: 0.7668 (mt-10) cc_final: 0.7363 (mt-10) REVERT: AG 167 GLU cc_start: 0.7886 (tm-30) cc_final: 0.7681 (tm-30) REVERT: AH 200 GLU cc_start: 0.6442 (OUTLIER) cc_final: 0.6142 (mp0) REVERT: AI 32 MET cc_start: 0.7267 (mmp) cc_final: 0.7052 (mmm) REVERT: AI 113 LEU cc_start: 0.6850 (OUTLIER) cc_final: 0.6578 (mp) REVERT: AI 205 GLU cc_start: 0.8214 (tm-30) cc_final: 0.7690 (tm-30) REVERT: AI 226 GLU cc_start: 0.7726 (mp0) cc_final: 0.7428 (mp0) REVERT: AJ 135 GLU cc_start: 0.7642 (tt0) cc_final: 0.7439 (tt0) REVERT: AJ 197 MET cc_start: 0.6773 (mmt) cc_final: 0.6482 (tpp) REVERT: AK 31 LYS cc_start: 0.7802 (mtpp) cc_final: 0.7497 (mtpp) REVERT: AK 46 ASN cc_start: 0.7866 (m-40) cc_final: 0.7413 (m110) REVERT: AK 93 GLN cc_start: 0.7842 (mm-40) cc_final: 0.7356 (mm110) REVERT: AK 196 LEU cc_start: 0.8329 (tp) cc_final: 0.7772 (tp) REVERT: AK 197 MET cc_start: 0.6222 (ttm) cc_final: 0.5838 (ttm) REVERT: AK 199 TYR cc_start: 0.7754 (t80) cc_final: 0.6820 (t80) REVERT: AL 7 MET cc_start: 0.5156 (tpt) cc_final: 0.4338 (mpp) REVERT: AM 66 TYR cc_start: 0.7770 (t80) cc_final: 0.7509 (t80) REVERT: AM 94 GLU cc_start: 0.7203 (tp30) cc_final: 0.6828 (tp30) REVERT: AM 107 ASN cc_start: 0.6900 (OUTLIER) cc_final: 0.6191 (p0) REVERT: AN 26 LYS cc_start: 0.7671 (OUTLIER) cc_final: 0.7468 (mppt) REVERT: AN 56 SER cc_start: 0.8926 (t) cc_final: 0.8697 (p) REVERT: AN 90 ASP cc_start: 0.8261 (t0) cc_final: 0.7820 (t0) REVERT: AO 186 ASP cc_start: 0.6712 (t0) cc_final: 0.6505 (t70) REVERT: AO 199 TYR cc_start: 0.8184 (t80) cc_final: 0.7972 (t80) REVERT: AO 226 GLU cc_start: 0.8041 (mm-30) cc_final: 0.7754 (mm-30) REVERT: AP 205 GLU cc_start: 0.8239 (mp0) cc_final: 0.7982 (mp0) REVERT: AQ 98 ARG cc_start: 0.7517 (ptp-110) cc_final: 0.7240 (ptp-170) REVERT: AQ 111 ASP cc_start: 0.6825 (p0) cc_final: 0.6082 (p0) REVERT: AQ 196 LEU cc_start: 0.8460 (tt) cc_final: 0.7829 (mm) REVERT: AR 69 GLU cc_start: 0.7476 (mt-10) cc_final: 0.7095 (mm-30) REVERT: AR 226 GLU cc_start: 0.7714 (mp0) cc_final: 0.7436 (mp0) REVERT: AS 31 LYS cc_start: 0.7974 (tptt) cc_final: 0.7713 (tptp) REVERT: AS 35 ASP cc_start: 0.8249 (m-30) cc_final: 0.7986 (m-30) REVERT: AS 83 GLN cc_start: 0.7980 (OUTLIER) cc_final: 0.7776 (mt0) REVERT: AS 129 MET cc_start: 0.7370 (mmm) cc_final: 0.6836 (tpp) REVERT: AT 150 ASP cc_start: 0.7978 (m-30) cc_final: 0.7485 (m-30) REVERT: AU 94 GLU cc_start: 0.7388 (tm-30) cc_final: 0.7082 (tm-30) REVERT: AU 112 GLN cc_start: 0.8773 (OUTLIER) cc_final: 0.8548 (tp40) REVERT: AU 226 GLU cc_start: 0.7822 (mm-30) cc_final: 0.7567 (mm-30) REVERT: AV 90 ASP cc_start: 0.7976 (t0) cc_final: 0.7726 (t0) REVERT: AV 128 LEU cc_start: 0.8442 (OUTLIER) cc_final: 0.8240 (pp) REVERT: AV 195 GLU cc_start: 0.7946 (pm20) cc_final: 0.7552 (pm20) REVERT: AW 103 ASN cc_start: 0.7918 (m-40) cc_final: 0.7607 (p0) REVERT: AW 165 SER cc_start: 0.8244 (OUTLIER) cc_final: 0.7944 (p) REVERT: AX 36 MET cc_start: 0.8067 (ttt) cc_final: 0.7844 (mtp) REVERT: AX 188 LYS cc_start: 0.8303 (ptpp) cc_final: 0.8086 (ptmm) REVERT: AY 205 GLU cc_start: 0.7981 (mp0) cc_final: 0.7656 (mp0) REVERT: AY 226 GLU cc_start: 0.8009 (tp30) cc_final: 0.7672 (mm-30) REVERT: AZ 36 MET cc_start: 0.8920 (mmm) cc_final: 0.8673 (tpt) REVERT: AZ 42 GLN cc_start: 0.8119 (mm-40) cc_final: 0.7867 (mm-40) REVERT: AZ 195 GLU cc_start: 0.7442 (mt-10) cc_final: 0.7218 (pt0) REVERT: A0 32 MET cc_start: 0.7963 (tpp) cc_final: 0.7755 (tpp) REVERT: A0 98 ARG cc_start: 0.7626 (mtm180) cc_final: 0.7271 (mtm180) REVERT: A1 51 ARG cc_start: 0.8004 (mmm160) cc_final: 0.7769 (mmm160) REVERT: A1 89 ILE cc_start: 0.7771 (mt) cc_final: 0.7403 (mt) outliers start: 462 outliers final: 229 residues processed: 4212 average time/residue: 1.2181 time to fit residues: 9083.7522 Evaluate side-chains 3769 residues out of total 16940 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 257 poor density : 3512 time to evaluate : 12.149 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 119 ASN Chi-restraints excluded: chain A residue 160 THR Chi-restraints excluded: chain A residue 178 ASP Chi-restraints excluded: chain B residue 210 ILE Chi-restraints excluded: chain C residue 119 ASN Chi-restraints excluded: chain D residue 119 ASN Chi-restraints excluded: chain E residue 119 ASN Chi-restraints excluded: chain E residue 135 GLU Chi-restraints excluded: chain E residue 224 ILE Chi-restraints excluded: chain F residue 119 ASN Chi-restraints excluded: chain F residue 150 ASP Chi-restraints excluded: chain F residue 166 LYS Chi-restraints excluded: chain F residue 217 VAL Chi-restraints excluded: chain G residue 96 VAL Chi-restraints excluded: chain G residue 119 ASN Chi-restraints excluded: chain H residue 103 ASN Chi-restraints excluded: chain H residue 116 ILE Chi-restraints excluded: chain H residue 119 ASN Chi-restraints excluded: chain H residue 217 VAL Chi-restraints excluded: chain I residue 56 SER Chi-restraints excluded: chain I residue 150 ASP Chi-restraints excluded: chain I residue 217 VAL Chi-restraints excluded: chain I residue 232 ASP Chi-restraints excluded: chain J residue 118 GLN Chi-restraints excluded: chain J residue 160 THR Chi-restraints excluded: chain K residue 178 ASP Chi-restraints excluded: chain K residue 206 CYS Chi-restraints excluded: chain L residue 52 THR Chi-restraints excluded: chain L residue 56 SER Chi-restraints excluded: chain L residue 96 VAL Chi-restraints excluded: chain L residue 122 THR Chi-restraints excluded: chain L residue 217 VAL Chi-restraints excluded: chain M residue 64 ILE Chi-restraints excluded: chain M residue 69 GLU Chi-restraints excluded: chain M residue 119 ASN Chi-restraints excluded: chain M residue 206 CYS Chi-restraints excluded: chain M residue 213 LEU Chi-restraints excluded: chain N residue 106 VAL Chi-restraints excluded: chain N residue 213 LEU Chi-restraints excluded: chain O residue 196 LEU Chi-restraints excluded: chain O residue 217 VAL Chi-restraints excluded: chain P residue 106 VAL Chi-restraints excluded: chain P residue 183 SER Chi-restraints excluded: chain P residue 196 LEU Chi-restraints excluded: chain P residue 217 VAL Chi-restraints excluded: chain Q residue 96 VAL Chi-restraints excluded: chain Q residue 103 ASN Chi-restraints excluded: chain Q residue 119 ASN Chi-restraints excluded: chain R residue 96 VAL Chi-restraints excluded: chain R residue 150 ASP Chi-restraints excluded: chain R residue 183 SER Chi-restraints excluded: chain R residue 188 LYS Chi-restraints excluded: chain R residue 200 GLU Chi-restraints excluded: chain R residue 208 SER Chi-restraints excluded: chain S residue 107 ASN Chi-restraints excluded: chain S residue 234 ILE Chi-restraints excluded: chain T residue 34 LYS Chi-restraints excluded: chain U residue 106 VAL Chi-restraints excluded: chain U residue 217 VAL Chi-restraints excluded: chain V residue 106 VAL Chi-restraints excluded: chain V residue 128 LEU Chi-restraints excluded: chain V residue 213 LEU Chi-restraints excluded: chain V residue 232 ASP Chi-restraints excluded: chain W residue 32 MET Chi-restraints excluded: chain W residue 42 GLN Chi-restraints excluded: chain W residue 135 GLU Chi-restraints excluded: chain X residue 47 SER Chi-restraints excluded: chain X residue 150 ASP Chi-restraints excluded: chain X residue 161 VAL Chi-restraints excluded: chain X residue 217 VAL Chi-restraints excluded: chain Z residue 192 VAL Chi-restraints excluded: chain Z residue 213 LEU Chi-restraints excluded: chain 0 residue 53 LEU Chi-restraints excluded: chain 0 residue 82 LEU Chi-restraints excluded: chain 0 residue 106 VAL Chi-restraints excluded: chain 0 residue 109 ASP Chi-restraints excluded: chain 0 residue 181 GLN Chi-restraints excluded: chain 0 residue 217 VAL Chi-restraints excluded: chain 1 residue 32 MET Chi-restraints excluded: chain 1 residue 107 ASN Chi-restraints excluded: chain 2 residue 2 VAL Chi-restraints excluded: chain 2 residue 27 SER Chi-restraints excluded: chain 2 residue 201 ASN Chi-restraints excluded: chain 3 residue 32 MET Chi-restraints excluded: chain 3 residue 107 ASN Chi-restraints excluded: chain 3 residue 184 ILE Chi-restraints excluded: chain 4 residue 2 VAL Chi-restraints excluded: chain 4 residue 106 VAL Chi-restraints excluded: chain 4 residue 183 SER Chi-restraints excluded: chain 4 residue 200 GLU Chi-restraints excluded: chain 4 residue 213 LEU Chi-restraints excluded: chain 6 residue 2 VAL Chi-restraints excluded: chain 6 residue 150 ASP Chi-restraints excluded: chain 6 residue 161 VAL Chi-restraints excluded: chain 6 residue 206 CYS Chi-restraints excluded: chain 6 residue 217 VAL Chi-restraints excluded: chain 7 residue 176 LEU Chi-restraints excluded: chain 8 residue 129 MET Chi-restraints excluded: chain 8 residue 135 GLU Chi-restraints excluded: chain 8 residue 179 VAL Chi-restraints excluded: chain 8 residue 217 VAL Chi-restraints excluded: chain 9 residue 57 ILE Chi-restraints excluded: chain 9 residue 106 VAL Chi-restraints excluded: chain 9 residue 172 PHE Chi-restraints excluded: chain 9 residue 217 VAL Chi-restraints excluded: chain a residue 47 SER Chi-restraints excluded: chain a residue 93 GLN Chi-restraints excluded: chain a residue 107 ASN Chi-restraints excluded: chain a residue 196 LEU Chi-restraints excluded: chain b residue 27 SER Chi-restraints excluded: chain b residue 96 VAL Chi-restraints excluded: chain b residue 109 ASP Chi-restraints excluded: chain b residue 223 VAL Chi-restraints excluded: chain d residue 123 ILE Chi-restraints excluded: chain d residue 203 ASN Chi-restraints excluded: chain e residue 223 VAL Chi-restraints excluded: chain f residue 150 ASP Chi-restraints excluded: chain f residue 217 VAL Chi-restraints excluded: chain g residue 32 MET Chi-restraints excluded: chain g residue 119 ASN Chi-restraints excluded: chain g residue 134 ILE Chi-restraints excluded: chain h residue 77 SER Chi-restraints excluded: chain h residue 106 VAL Chi-restraints excluded: chain h residue 217 VAL Chi-restraints excluded: chain i residue 119 ASN Chi-restraints excluded: chain i residue 150 ASP Chi-restraints excluded: chain i residue 224 ILE Chi-restraints excluded: chain j residue 114 LEU Chi-restraints excluded: chain j residue 231 CYS Chi-restraints excluded: chain k residue 147 LYS Chi-restraints excluded: chain k residue 162 ARG Chi-restraints excluded: chain k residue 210 ILE Chi-restraints excluded: chain l residue 63 LEU Chi-restraints excluded: chain l residue 75 SER Chi-restraints excluded: chain l residue 206 CYS Chi-restraints excluded: chain m residue 74 SER Chi-restraints excluded: chain m residue 86 THR Chi-restraints excluded: chain m residue 106 VAL Chi-restraints excluded: chain n residue 128 LEU Chi-restraints excluded: chain n residue 188 LYS Chi-restraints excluded: chain n residue 196 LEU Chi-restraints excluded: chain n residue 224 ILE Chi-restraints excluded: chain o residue 77 SER Chi-restraints excluded: chain o residue 150 ASP Chi-restraints excluded: chain o residue 225 SER Chi-restraints excluded: chain p residue 140 ILE Chi-restraints excluded: chain p residue 223 VAL Chi-restraints excluded: chain r residue 56 SER Chi-restraints excluded: chain r residue 150 ASP Chi-restraints excluded: chain r residue 172 PHE Chi-restraints excluded: chain r residue 217 VAL Chi-restraints excluded: chain t residue 149 GLN Chi-restraints excluded: chain t residue 197 MET Chi-restraints excluded: chain u residue 29 SER Chi-restraints excluded: chain u residue 36 MET Chi-restraints excluded: chain u residue 122 THR Chi-restraints excluded: chain u residue 217 VAL Chi-restraints excluded: chain w residue 128 LEU Chi-restraints excluded: chain x residue 31 LYS Chi-restraints excluded: chain x residue 161 VAL Chi-restraints excluded: chain x residue 208 SER Chi-restraints excluded: chain y residue 179 VAL Chi-restraints excluded: chain y residue 197 MET Chi-restraints excluded: chain y residue 200 GLU Chi-restraints excluded: chain z residue 141 CYS Chi-restraints excluded: chain AA residue 106 VAL Chi-restraints excluded: chain AA residue 119 ASN Chi-restraints excluded: chain AA residue 172 PHE Chi-restraints excluded: chain AA residue 181 GLN Chi-restraints excluded: chain AB residue 203 ASN Chi-restraints excluded: chain AB residue 217 VAL Chi-restraints excluded: chain AD residue 29 SER Chi-restraints excluded: chain AD residue 136 GLN Chi-restraints excluded: chain AD residue 184 ILE Chi-restraints excluded: chain AD residue 203 ASN Chi-restraints excluded: chain AD residue 217 VAL Chi-restraints excluded: chain AE residue 96 VAL Chi-restraints excluded: chain AE residue 149 GLN Chi-restraints excluded: chain AF residue 135 GLU Chi-restraints excluded: chain AF residue 223 VAL Chi-restraints excluded: chain AG residue 47 SER Chi-restraints excluded: chain AG residue 122 THR Chi-restraints excluded: chain AG residue 161 VAL Chi-restraints excluded: chain AG residue 217 VAL Chi-restraints excluded: chain AH residue 67 ASP Chi-restraints excluded: chain AH residue 200 GLU Chi-restraints excluded: chain AH residue 223 VAL Chi-restraints excluded: chain AI residue 77 SER Chi-restraints excluded: chain AI residue 113 LEU Chi-restraints excluded: chain AI residue 217 VAL Chi-restraints excluded: chain AJ residue 29 SER Chi-restraints excluded: chain AJ residue 103 ASN Chi-restraints excluded: chain AJ residue 165 SER Chi-restraints excluded: chain AJ residue 172 PHE Chi-restraints excluded: chain AJ residue 217 VAL Chi-restraints excluded: chain AK residue 223 VAL Chi-restraints excluded: chain AL residue 103 ASN Chi-restraints excluded: chain AL residue 134 ILE Chi-restraints excluded: chain AL residue 159 ASN Chi-restraints excluded: chain AL residue 223 VAL Chi-restraints excluded: chain AM residue 107 ASN Chi-restraints excluded: chain AN residue 26 LYS Chi-restraints excluded: chain AN residue 32 MET Chi-restraints excluded: chain AN residue 57 ILE Chi-restraints excluded: chain AN residue 106 VAL Chi-restraints excluded: chain AN residue 155 CYS Chi-restraints excluded: chain AN residue 213 LEU Chi-restraints excluded: chain AN residue 221 SER Chi-restraints excluded: chain AO residue 178 ASP Chi-restraints excluded: chain AP residue 29 SER Chi-restraints excluded: chain AP residue 106 VAL Chi-restraints excluded: chain AP residue 119 ASN Chi-restraints excluded: chain AP residue 161 VAL Chi-restraints excluded: chain AP residue 217 VAL Chi-restraints excluded: chain AQ residue 76 LEU Chi-restraints excluded: chain AQ residue 96 VAL Chi-restraints excluded: chain AQ residue 119 ASN Chi-restraints excluded: chain AQ residue 138 ARG Chi-restraints excluded: chain AQ residue 148 ILE Chi-restraints excluded: chain AQ residue 159 ASN Chi-restraints excluded: chain AR residue 193 ILE Chi-restraints excluded: chain AR residue 217 VAL Chi-restraints excluded: chain AS residue 32 MET Chi-restraints excluded: chain AS residue 83 GLN Chi-restraints excluded: chain AS residue 103 ASN Chi-restraints excluded: chain AS residue 150 ASP Chi-restraints excluded: chain AS residue 193 ILE Chi-restraints excluded: chain AT residue 32 MET Chi-restraints excluded: chain AT residue 114 LEU Chi-restraints excluded: chain AT residue 223 VAL Chi-restraints excluded: chain AU residue 112 GLN Chi-restraints excluded: chain AU residue 114 LEU Chi-restraints excluded: chain AV residue 32 MET Chi-restraints excluded: chain AV residue 128 LEU Chi-restraints excluded: chain AV residue 232 ASP Chi-restraints excluded: chain AW residue 69 GLU Chi-restraints excluded: chain AW residue 74 SER Chi-restraints excluded: chain AW residue 119 ASN Chi-restraints excluded: chain AW residue 165 SER Chi-restraints excluded: chain AW residue 213 LEU Chi-restraints excluded: chain AX residue 128 LEU Chi-restraints excluded: chain AX residue 160 THR Chi-restraints excluded: chain AY residue 28 PHE Chi-restraints excluded: chain AY residue 96 VAL Chi-restraints excluded: chain AY residue 119 ASN Chi-restraints excluded: chain AY residue 161 VAL Chi-restraints excluded: chain AY residue 217 VAL Chi-restraints excluded: chain AZ residue 33 LEU Chi-restraints excluded: chain AZ residue 119 ASN Chi-restraints excluded: chain AZ residue 147 LYS Chi-restraints excluded: chain AZ residue 223 VAL Chi-restraints excluded: chain A0 residue 103 ASN Chi-restraints excluded: chain A0 residue 167 GLU Chi-restraints excluded: chain A1 residue 75 SER Chi-restraints excluded: chain A1 residue 103 ASN Chi-restraints excluded: chain A1 residue 122 THR Chi-restraints excluded: chain A1 residue 161 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1970 random chunks: chunk 1770 optimal weight: 3.9990 chunk 1347 optimal weight: 3.9990 chunk 930 optimal weight: 0.4980 chunk 198 optimal weight: 3.9990 chunk 855 optimal weight: 3.9990 chunk 1203 optimal weight: 2.9990 chunk 1798 optimal weight: 3.9990 chunk 1904 optimal weight: 40.0000 chunk 939 optimal weight: 0.0870 chunk 1704 optimal weight: 0.9990 chunk 513 optimal weight: 0.8980 overall best weight: 1.0962 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 93 GLN H 201 ASN ** H 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 103 ASN O 46 ASN P 42 GLN ** P 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 203 ASN R 46 ASN S 42 GLN ** S 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 126 GLN V 59 HIS W 149 GLN Y 59 HIS Y 118 GLN Z 149 GLN Z 159 ASN 0 118 GLN 0 207 GLN ** 1 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 149 GLN ** 1 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 201 ASN 4 125 GLN 5 46 ASN ** 5 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 181 GLN 7 201 ASN 8 46 ASN 8 159 ASN 8 207 GLN 9 46 ASN ** a 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 93 GLN ** b 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 119 ASN i 46 ASN i 61 HIS ** i 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 201 ASN ** k 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 95 GLN m 99 ASN m 125 GLN ** m 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 42 GLN o 112 GLN r 159 ASN s 83 GLN ** s 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 42 GLN v 99 ASN v 125 GLN ** v 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** z 59 HIS AA 99 ASN AB 42 GLN AB 46 ASN ** AB 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 149 GLN AC 177 GLN ** AD 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AD 201 ASN AE 46 ASN ** AE 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AG 59 HIS ** AH 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 159 ASN AI 207 GLN ** AJ 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AL 46 ASN AL 93 GLN ** AL 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AM 203 ASN ** AN 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AN 207 GLN ** AO 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AP 159 ASN AQ 93 GLN ** AQ 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AR 95 GLN AR 159 ASN AS 61 HIS AS 119 ASN ** AS 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AS 149 GLN ** AT 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AU 119 ASN ** AU 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AW 177 GLN AX 99 ASN AX 136 GLN ** AX 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AZ 207 GLN A0 125 GLN ** A0 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A0 159 ASN A1 181 GLN Total number of N/Q/H flips: 72 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7988 moved from start: 0.9201 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.109 159190 Z= 0.223 Angle : 0.595 12.587 215450 Z= 0.304 Chirality : 0.042 0.225 23340 Planarity : 0.005 0.068 28100 Dihedral : 4.007 31.837 21340 Min Nonbonded Distance : 2.113 Molprobity Statistics. All-atom Clashscore : 8.05 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.08 % Favored : 96.92 % Rotamer: Outliers : 3.36 % Allowed : 18.98 % Favored : 77.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.44 % 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: -1.63 (0.06), residues: 19500 helix: -0.29 (0.05), residues: 12460 sheet: -1.29 (0.30), residues: 300 loop : -2.51 (0.06), residues: 6740 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRPA1 120 HIS 0.011 0.001 HISAE 61 PHE 0.028 0.001 PHEAS 81 TYR 0.023 0.001 TYRA1 49 ARG 0.010 0.001 ARGAM 98 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 39000 Ramachandran restraints generated. 19500 Oldfield, 0 Emsley, 19500 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 39000 Ramachandran restraints generated. 19500 Oldfield, 0 Emsley, 19500 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4657 residues out of total 16940 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 566 poor density : 4091 time to evaluate : 13.135 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: A 46 ASN cc_start: 0.8262 (m-40) cc_final: 0.7787 (m-40) REVERT: A 149 GLN cc_start: 0.7839 (mt0) cc_final: 0.7607 (mt0) REVERT: A 199 TYR cc_start: 0.8964 (t80) cc_final: 0.8628 (t80) REVERT: B 50 MET cc_start: 0.9072 (mmm) cc_final: 0.8762 (mmm) REVERT: B 118 GLN cc_start: 0.8477 (tp40) cc_final: 0.8162 (tp-100) REVERT: C 55 ASP cc_start: 0.8560 (t0) cc_final: 0.8127 (t0) REVERT: C 111 ASP cc_start: 0.8070 (m-30) cc_final: 0.7717 (t0) REVERT: C 159 ASN cc_start: 0.8438 (t0) cc_final: 0.8167 (m-40) REVERT: D 51 ARG cc_start: 0.8472 (mmm160) cc_final: 0.8137 (tpp80) REVERT: D 135 GLU cc_start: 0.8217 (OUTLIER) cc_final: 0.7642 (mp0) REVERT: E 36 MET cc_start: 0.8555 (mmm) cc_final: 0.8307 (mmm) REVERT: E 55 ASP cc_start: 0.8168 (m-30) cc_final: 0.7755 (m-30) REVERT: E 135 GLU cc_start: 0.7697 (OUTLIER) cc_final: 0.6991 (mp0) REVERT: F 150 ASP cc_start: 0.7399 (OUTLIER) cc_final: 0.7178 (t0) REVERT: F 178 ASP cc_start: 0.7811 (t70) cc_final: 0.7572 (t70) REVERT: F 181 GLN cc_start: 0.8496 (tt0) cc_final: 0.8258 (tt0) REVERT: G 90 ASP cc_start: 0.8638 (t0) cc_final: 0.8300 (t0) REVERT: G 135 GLU cc_start: 0.7710 (OUTLIER) cc_final: 0.7488 (mp0) REVERT: H 62 ARG cc_start: 0.6625 (ttt90) cc_final: 0.6151 (ttm-80) REVERT: H 66 TYR cc_start: 0.9176 (t80) cc_final: 0.8966 (t80) REVERT: H 100 ARG cc_start: 0.7517 (mtm110) cc_final: 0.7041 (ptp-170) REVERT: H 111 ASP cc_start: 0.7921 (m-30) cc_final: 0.7518 (t0) REVERT: H 224 ILE cc_start: 0.8946 (mt) cc_final: 0.8617 (mm) REVERT: I 98 ARG cc_start: 0.7995 (mtm-85) cc_final: 0.7646 (mtm110) REVERT: I 222 ASP cc_start: 0.7886 (t70) cc_final: 0.7525 (t70) REVERT: I 226 GLU cc_start: 0.8618 (mp0) cc_final: 0.7871 (mp0) REVERT: J 146 GLU cc_start: 0.7779 (tt0) cc_final: 0.7553 (mt-10) REVERT: J 199 TYR cc_start: 0.8390 (t80) cc_final: 0.8004 (t80) REVERT: J 206 CYS cc_start: 0.6001 (m) cc_final: 0.5604 (m) REVERT: K 94 GLU cc_start: 0.7086 (tm-30) cc_final: 0.6577 (tm-30) REVERT: K 226 GLU cc_start: 0.7989 (mp0) cc_final: 0.7559 (mp0) REVERT: L 32 MET cc_start: 0.8272 (ttt) cc_final: 0.8014 (ttt) REVERT: L 162 ARG cc_start: 0.7034 (mmm-85) cc_final: 0.6727 (mtp85) REVERT: L 182 LYS cc_start: 0.7901 (ttpp) cc_final: 0.7619 (ttmm) REVERT: M 38 GLU cc_start: 0.7383 (tp30) cc_final: 0.7136 (tp30) REVERT: M 62 ARG cc_start: 0.8187 (mtp85) cc_final: 0.7851 (mtp85) REVERT: M 94 GLU cc_start: 0.7935 (tm-30) cc_final: 0.7587 (tm-30) REVERT: M 98 ARG cc_start: 0.7939 (mtm110) cc_final: 0.7638 (mtm110) REVERT: M 205 GLU cc_start: 0.8149 (mp0) cc_final: 0.7934 (mp0) REVERT: N 61 HIS cc_start: 0.8726 (m-70) cc_final: 0.8349 (m-70) REVERT: N 93 GLN cc_start: 0.8386 (mm-40) cc_final: 0.8047 (mt0) REVERT: N 100 ARG cc_start: 0.7516 (tpp80) cc_final: 0.7204 (mmp80) REVERT: N 222 ASP cc_start: 0.7366 (t0) cc_final: 0.6896 (p0) REVERT: O 150 ASP cc_start: 0.6752 (OUTLIER) cc_final: 0.6450 (t0) REVERT: O 186 ASP cc_start: 0.7974 (t0) cc_final: 0.7734 (t70) REVERT: O 232 ASP cc_start: 0.8606 (OUTLIER) cc_final: 0.8359 (t0) REVERT: P 36 MET cc_start: 0.8776 (tpp) cc_final: 0.8551 (tpt) REVERT: P 135 GLU cc_start: 0.7484 (OUTLIER) cc_final: 0.7145 (mp0) REVERT: P 196 LEU cc_start: 0.8663 (OUTLIER) cc_final: 0.8439 (tt) REVERT: P 217 VAL cc_start: 0.6054 (OUTLIER) cc_final: 0.5837 (p) REVERT: Q 132 GLU cc_start: 0.8164 (tp30) cc_final: 0.7768 (tp30) REVERT: Q 200 GLU cc_start: 0.7722 (OUTLIER) cc_final: 0.7355 (mp0) REVERT: Q 203 ASN cc_start: 0.7583 (OUTLIER) cc_final: 0.7246 (m110) REVERT: Q 213 LEU cc_start: 0.8852 (pt) cc_final: 0.8544 (pp) REVERT: R 69 GLU cc_start: 0.8128 (tp30) cc_final: 0.7685 (tp30) REVERT: R 98 ARG cc_start: 0.8343 (ttm110) cc_final: 0.8064 (ttm-80) REVERT: S 51 ARG cc_start: 0.8638 (tpt90) cc_final: 0.8352 (tpt-90) REVERT: S 90 ASP cc_start: 0.8376 (t0) cc_final: 0.8106 (t0) REVERT: S 94 GLU cc_start: 0.6614 (tm-30) cc_final: 0.6307 (tm-30) REVERT: T 35 ASP cc_start: 0.8217 (p0) cc_final: 0.7926 (p0) REVERT: T 94 GLU cc_start: 0.6890 (tm-30) cc_final: 0.6381 (tm-30) REVERT: U 50 MET cc_start: 0.8811 (mmm) cc_final: 0.8596 (mmm) REVERT: U 55 ASP cc_start: 0.8339 (t0) cc_final: 0.8032 (t0) REVERT: U 100 ARG cc_start: 0.8162 (tpp80) cc_final: 0.7896 (mtm180) REVERT: U 203 ASN cc_start: 0.7196 (m110) cc_final: 0.6982 (m110) REVERT: V 42 GLN cc_start: 0.8042 (mt0) cc_final: 0.7658 (mt0) REVERT: V 70 ILE cc_start: 0.9008 (mt) cc_final: 0.8779 (mt) REVERT: V 128 LEU cc_start: 0.8678 (tp) cc_final: 0.8309 (mt) REVERT: W 119 ASN cc_start: 0.7964 (m-40) cc_final: 0.7630 (m110) REVERT: X 150 ASP cc_start: 0.5973 (OUTLIER) cc_final: 0.5400 (t0) REVERT: Y 199 TYR cc_start: 0.7880 (t80) cc_final: 0.7657 (t80) REVERT: Z 89 ILE cc_start: 0.7748 (mm) cc_final: 0.7533 (mm) REVERT: Z 157 SER cc_start: 0.7493 (p) cc_final: 0.7056 (p) REVERT: Z 162 ARG cc_start: 0.8006 (mtp-110) cc_final: 0.7747 (mtp-110) REVERT: Z 193 ILE cc_start: 0.8447 (mt) cc_final: 0.8202 (mt) REVERT: Z 222 ASP cc_start: 0.7492 (t70) cc_final: 0.7138 (t70) REVERT: Z 226 GLU cc_start: 0.8497 (mp0) cc_final: 0.8061 (mp0) REVERT: 0 38 GLU cc_start: 0.8226 (tt0) cc_final: 0.8024 (tt0) REVERT: 0 51 ARG cc_start: 0.7868 (ttm-80) cc_final: 0.7310 (ttm-80) REVERT: 0 55 ASP cc_start: 0.8588 (m-30) cc_final: 0.8199 (m-30) REVERT: 0 94 GLU cc_start: 0.7908 (tp30) cc_final: 0.7665 (tm-30) REVERT: 0 158 PHE cc_start: 0.7947 (OUTLIER) cc_final: 0.7514 (t80) REVERT: 1 232 ASP cc_start: 0.8176 (OUTLIER) cc_final: 0.7724 (m-30) REVERT: 2 126 GLN cc_start: 0.8619 (mt0) cc_final: 0.8336 (mt0) REVERT: 2 176 LEU cc_start: 0.8621 (tp) cc_final: 0.8387 (tt) REVERT: 3 195 GLU cc_start: 0.7599 (pm20) cc_final: 0.7395 (pm20) REVERT: 3 226 GLU cc_start: 0.8304 (mp0) cc_final: 0.7770 (mp0) REVERT: 4 196 LEU cc_start: 0.8331 (tp) cc_final: 0.7546 (tp) REVERT: 4 197 MET cc_start: 0.8311 (mmm) cc_final: 0.8048 (mmm) REVERT: 4 200 GLU cc_start: 0.7963 (OUTLIER) cc_final: 0.7410 (mp0) REVERT: 4 222 ASP cc_start: 0.7016 (p0) cc_final: 0.6629 (p0) REVERT: 5 166 LYS cc_start: 0.8292 (pttt) cc_final: 0.8075 (ptpp) REVERT: 6 150 ASP cc_start: 0.6513 (OUTLIER) cc_final: 0.5860 (t0) REVERT: 6 205 GLU cc_start: 0.8258 (mp0) cc_final: 0.7972 (mp0) REVERT: 7 108 ILE cc_start: 0.5889 (mm) cc_final: 0.5671 (mm) REVERT: 8 94 GLU cc_start: 0.7682 (tm-30) cc_final: 0.6903 (tp30) REVERT: 8 226 GLU cc_start: 0.8847 (mp0) cc_final: 0.8270 (mp0) REVERT: 9 38 GLU cc_start: 0.7980 (tt0) cc_final: 0.7652 (tt0) REVERT: 9 42 GLN cc_start: 0.8432 (mt0) cc_final: 0.8224 (mt0) REVERT: a 93 GLN cc_start: 0.7801 (OUTLIER) cc_final: 0.6674 (mp10) REVERT: a 196 LEU cc_start: 0.8741 (OUTLIER) cc_final: 0.8470 (tp) REVERT: a 197 MET cc_start: 0.8575 (mmp) cc_final: 0.8000 (mmp) REVERT: b 146 GLU cc_start: 0.7896 (mt-10) cc_final: 0.7674 (tt0) REVERT: b 199 TYR cc_start: 0.8919 (t80) cc_final: 0.8702 (t80) REVERT: b 203 ASN cc_start: 0.8405 (t0) cc_final: 0.8145 (t0) REVERT: b 205 GLU cc_start: 0.7559 (mp0) cc_final: 0.7027 (mp0) REVERT: c 55 ASP cc_start: 0.8615 (t0) cc_final: 0.8128 (t0) REVERT: c 178 ASP cc_start: 0.8320 (t0) cc_final: 0.8083 (t70) REVERT: c 197 MET cc_start: 0.7682 (mmp) cc_final: 0.7446 (mmp) REVERT: c 211 LYS cc_start: 0.8769 (tttp) cc_final: 0.8421 (ttmt) REVERT: d 211 LYS cc_start: 0.8806 (tptm) cc_final: 0.8470 (tttm) REVERT: e 98 ARG cc_start: 0.7796 (mtm110) cc_final: 0.7146 (ttp80) REVERT: e 109 ASP cc_start: 0.8106 (p0) cc_final: 0.7511 (p0) REVERT: e 135 GLU cc_start: 0.7874 (OUTLIER) cc_final: 0.7528 (mp0) REVERT: e 166 LYS cc_start: 0.8913 (ptpt) cc_final: 0.8695 (ptpp) REVERT: e 196 LEU cc_start: 0.8975 (tp) cc_final: 0.8708 (tp) REVERT: e 226 GLU cc_start: 0.8555 (mm-30) cc_final: 0.8282 (mp0) REVERT: f 111 ASP cc_start: 0.8162 (m-30) cc_final: 0.7900 (p0) REVERT: f 178 ASP cc_start: 0.7731 (t70) cc_final: 0.7372 (t70) REVERT: f 226 GLU cc_start: 0.7986 (mm-30) cc_final: 0.7683 (mm-30) REVERT: g 32 MET cc_start: 0.7821 (OUTLIER) cc_final: 0.7586 (tpp) REVERT: g 199 TYR cc_start: 0.8238 (t80) cc_final: 0.7902 (t80) REVERT: g 203 ASN cc_start: 0.8102 (p0) cc_final: 0.7665 (p0) REVERT: g 214 LYS cc_start: 0.8812 (tptm) cc_final: 0.8363 (tttp) REVERT: h 178 ASP cc_start: 0.8508 (t70) cc_final: 0.8301 (t70) REVERT: i 35 ASP cc_start: 0.8073 (m-30) cc_final: 0.7834 (m-30) REVERT: i 51 ARG cc_start: 0.8417 (mmm160) cc_final: 0.8055 (mmm160) REVERT: i 55 ASP cc_start: 0.8604 (m-30) cc_final: 0.8307 (m-30) REVERT: i 61 HIS cc_start: 0.8180 (OUTLIER) cc_final: 0.7591 (m90) REVERT: i 135 GLU cc_start: 0.8271 (tt0) cc_final: 0.7568 (mp0) REVERT: i 138 ARG cc_start: 0.8133 (mtm110) cc_final: 0.7675 (mtm-85) REVERT: j 35 ASP cc_start: 0.8098 (p0) cc_final: 0.7872 (m-30) REVERT: j 94 GLU cc_start: 0.6494 (tm-30) cc_final: 0.6146 (tm-30) REVERT: j 232 ASP cc_start: 0.8137 (t0) cc_final: 0.7917 (t0) REVERT: k 94 GLU cc_start: 0.7042 (tm-30) cc_final: 0.6546 (tm-30) REVERT: k 146 GLU cc_start: 0.8010 (tt0) cc_final: 0.7631 (tt0) REVERT: k 162 ARG cc_start: 0.8739 (mtp-110) cc_final: 0.8537 (mtp85) REVERT: k 210 ILE cc_start: 0.7723 (OUTLIER) cc_final: 0.7418 (mm) REVERT: k 226 GLU cc_start: 0.8127 (mp0) cc_final: 0.7787 (mp0) REVERT: l 103 ASN cc_start: 0.7202 (t0) cc_final: 0.6927 (m110) REVERT: l 222 ASP cc_start: 0.7212 (p0) cc_final: 0.6651 (p0) REVERT: m 94 GLU cc_start: 0.7866 (tp30) cc_final: 0.7589 (tp30) REVERT: m 205 GLU cc_start: 0.7960 (mp0) cc_final: 0.7635 (mp0) REVERT: n 94 GLU cc_start: 0.7429 (mm-30) cc_final: 0.7218 (mm-30) REVERT: n 129 MET cc_start: 0.6571 (mmp) cc_final: 0.5839 (mmt) REVERT: n 162 ARG cc_start: 0.8645 (mmm-85) cc_final: 0.8109 (mmm-85) REVERT: n 188 LYS cc_start: 0.7832 (OUTLIER) cc_final: 0.7464 (mtmm) REVERT: p 55 ASP cc_start: 0.8180 (m-30) cc_final: 0.7935 (m-30) REVERT: p 69 GLU cc_start: 0.8015 (tt0) cc_final: 0.7686 (tt0) REVERT: p 135 GLU cc_start: 0.7360 (OUTLIER) cc_final: 0.7114 (mm-30) REVERT: p 195 GLU cc_start: 0.7060 (mt-10) cc_final: 0.6843 (pt0) REVERT: p 196 LEU cc_start: 0.7761 (tt) cc_final: 0.7065 (mm) REVERT: p 199 TYR cc_start: 0.7259 (t80) cc_final: 0.6292 (t80) REVERT: p 226 GLU cc_start: 0.8379 (mp0) cc_final: 0.7971 (mp0) REVERT: q 197 MET cc_start: 0.8661 (tpp) cc_final: 0.8424 (tpt) REVERT: q 200 GLU cc_start: 0.7548 (OUTLIER) cc_final: 0.7098 (mp0) REVERT: q 226 GLU cc_start: 0.8071 (mp0) cc_final: 0.7801 (mp0) REVERT: r 126 GLN cc_start: 0.7022 (tp40) cc_final: 0.6683 (tp40) REVERT: r 146 GLU cc_start: 0.7798 (tm-30) cc_final: 0.7395 (tm-30) REVERT: r 207 GLN cc_start: 0.7969 (tt0) cc_final: 0.7408 (tt0) REVERT: s 107 ASN cc_start: 0.7225 (p0) cc_final: 0.6998 (p0) REVERT: s 114 LEU cc_start: 0.8451 (tp) cc_final: 0.8214 (tp) REVERT: t 94 GLU cc_start: 0.6849 (tm-30) cc_final: 0.6593 (tm-30) REVERT: t 210 ILE cc_start: 0.8336 (OUTLIER) cc_final: 0.7984 (mt) REVERT: u 55 ASP cc_start: 0.8786 (t0) cc_final: 0.8249 (t0) REVERT: y 89 ILE cc_start: 0.8535 (OUTLIER) cc_final: 0.8282 (mp) REVERT: y 199 TYR cc_start: 0.7071 (t80) cc_final: 0.6738 (t80) REVERT: z 32 MET cc_start: 0.7434 (mmp) cc_final: 0.7222 (mmp) REVERT: z 124 SER cc_start: 0.7124 (m) cc_final: 0.6817 (p) REVERT: z 226 GLU cc_start: 0.7950 (mp0) cc_final: 0.7563 (mp0) REVERT: z 234 ILE cc_start: 0.6859 (OUTLIER) cc_final: 0.6245 (mm) REVERT: AA 124 SER cc_start: 0.7890 (m) cc_final: 0.7596 (p) REVERT: AA 134 ILE cc_start: 0.8294 (mm) cc_final: 0.8052 (mt) REVERT: AB 129 MET cc_start: 0.7857 (mmm) cc_final: 0.7429 (mtt) REVERT: AB 167 GLU cc_start: 0.8409 (tm-30) cc_final: 0.8051 (tm-30) REVERT: AC 167 GLU cc_start: 0.8228 (tm-30) cc_final: 0.7420 (tm-30) REVERT: AC 210 ILE cc_start: 0.7698 (OUTLIER) cc_final: 0.7276 (mt) REVERT: AC 226 GLU cc_start: 0.8448 (mp0) cc_final: 0.7985 (mp0) REVERT: AD 55 ASP cc_start: 0.8569 (t0) cc_final: 0.8123 (t0) REVERT: AD 90 ASP cc_start: 0.7902 (t0) cc_final: 0.7460 (t0) REVERT: AE 50 MET cc_start: 0.8872 (tpp) cc_final: 0.8472 (tpp) REVERT: AF 97 ARG cc_start: 0.6892 (tpp80) cc_final: 0.6504 (mtm-85) REVERT: AF 176 LEU cc_start: 0.8750 (mm) cc_final: 0.8513 (mp) REVERT: AF 181 GLN cc_start: 0.8190 (tm-30) cc_final: 0.7964 (tp-100) REVERT: AG 99 ASN cc_start: 0.5340 (m-40) cc_final: 0.5009 (m-40) REVERT: AG 132 GLU cc_start: 0.6434 (tp30) cc_final: 0.6230 (tp30) REVERT: AH 55 ASP cc_start: 0.7781 (m-30) cc_final: 0.7468 (m-30) REVERT: AH 109 ASP cc_start: 0.7378 (p0) cc_final: 0.7106 (p0) REVERT: AH 200 GLU cc_start: 0.6891 (OUTLIER) cc_final: 0.6646 (mp0) REVERT: AH 226 GLU cc_start: 0.8072 (mp0) cc_final: 0.7550 (mp0) REVERT: AI 92 VAL cc_start: 0.8031 (t) cc_final: 0.7728 (m) REVERT: AI 113 LEU cc_start: 0.7258 (OUTLIER) cc_final: 0.7032 (mp) REVERT: AJ 135 GLU cc_start: 0.7858 (tt0) cc_final: 0.7572 (tt0) REVERT: AJ 195 GLU cc_start: 0.7737 (pp20) cc_final: 0.7207 (pt0) REVERT: AK 46 ASN cc_start: 0.8238 (m-40) cc_final: 0.7862 (m-40) REVERT: AL 7 MET cc_start: 0.5580 (tpt) cc_final: 0.4545 (mpp) REVERT: AL 24 ARG cc_start: 0.6880 (mtm110) cc_final: 0.6665 (mtp-110) REVERT: AM 55 ASP cc_start: 0.8451 (t0) cc_final: 0.8010 (t0) REVERT: AM 94 GLU cc_start: 0.7434 (tp30) cc_final: 0.7061 (tp30) REVERT: AM 107 ASN cc_start: 0.7192 (OUTLIER) cc_final: 0.6469 (p0) REVERT: AM 222 ASP cc_start: 0.7383 (p0) cc_final: 0.6882 (p0) REVERT: AN 90 ASP cc_start: 0.8416 (t0) cc_final: 0.8042 (t0) REVERT: AN 197 MET cc_start: 0.8696 (mmt) cc_final: 0.8336 (mmt) REVERT: AO 178 ASP cc_start: 0.8050 (OUTLIER) cc_final: 0.7772 (t0) REVERT: AP 92 VAL cc_start: 0.8800 (t) cc_final: 0.8588 (p) REVERT: AQ 90 ASP cc_start: 0.8739 (t70) cc_final: 0.8335 (t0) REVERT: AQ 196 LEU cc_start: 0.8781 (tt) cc_final: 0.8132 (mm) REVERT: AQ 226 GLU cc_start: 0.8380 (mm-30) cc_final: 0.7946 (mp0) REVERT: AS 31 LYS cc_start: 0.8196 (tptt) cc_final: 0.7901 (tptp) REVERT: AS 35 ASP cc_start: 0.8247 (m-30) cc_final: 0.7933 (m-30) REVERT: AS 129 MET cc_start: 0.7361 (mmm) cc_final: 0.6888 (tpp) REVERT: AS 167 GLU cc_start: 0.8406 (tt0) cc_final: 0.8201 (tt0) REVERT: AT 150 ASP cc_start: 0.8137 (m-30) cc_final: 0.7717 (m-30) REVERT: AU 90 ASP cc_start: 0.8420 (t70) cc_final: 0.8154 (m-30) REVERT: AU 94 GLU cc_start: 0.7504 (tm-30) cc_final: 0.7220 (tm-30) REVERT: AV 116 ILE cc_start: 0.7757 (OUTLIER) cc_final: 0.6987 (pt) REVERT: AV 128 LEU cc_start: 0.8995 (OUTLIER) cc_final: 0.8732 (pp) REVERT: AV 196 LEU cc_start: 0.8904 (tp) cc_final: 0.8689 (tp) REVERT: AW 51 ARG cc_start: 0.8016 (mmm160) cc_final: 0.7784 (mtp85) REVERT: AW 90 ASP cc_start: 0.8555 (t70) cc_final: 0.8332 (t0) REVERT: AX 70 ILE cc_start: 0.9364 (mm) cc_final: 0.9086 (mt) REVERT: AX 188 LYS cc_start: 0.8477 (ptpp) cc_final: 0.8248 (ptmm) REVERT: AY 150 ASP cc_start: 0.7289 (OUTLIER) cc_final: 0.7024 (t70) REVERT: AY 176 LEU cc_start: 0.8983 (OUTLIER) cc_final: 0.8764 (mt) REVERT: AY 226 GLU cc_start: 0.8161 (tp30) cc_final: 0.7918 (mm-30) REVERT: AZ 226 GLU cc_start: 0.8422 (mp0) cc_final: 0.7825 (mp0) REVERT: A0 42 GLN cc_start: 0.8605 (tt0) cc_final: 0.8309 (mt0) REVERT: A0 66 TYR cc_start: 0.9166 (t80) cc_final: 0.8904 (t80) REVERT: A0 98 ARG cc_start: 0.7554 (mtm180) cc_final: 0.7263 (mtm180) REVERT: A0 226 GLU cc_start: 0.8012 (mp0) cc_final: 0.7766 (mp0) REVERT: A1 51 ARG cc_start: 0.8240 (mmm160) cc_final: 0.7986 (mmm160) REVERT: A1 89 ILE cc_start: 0.8300 (mt) cc_final: 0.7928 (mt) outliers start: 566 outliers final: 309 residues processed: 4410 average time/residue: 1.2343 time to fit residues: 9571.1926 Evaluate side-chains 3985 residues out of total 16940 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 346 poor density : 3639 time to evaluate : 13.049 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 160 THR Chi-restraints excluded: chain A residue 178 ASP Chi-restraints excluded: chain A residue 228 VAL Chi-restraints excluded: chain B residue 181 GLN Chi-restraints excluded: chain B residue 210 ILE Chi-restraints excluded: chain C residue 24 ARG Chi-restraints excluded: chain D residue 119 ASN Chi-restraints excluded: chain D residue 135 GLU Chi-restraints excluded: chain E residue 69 GLU Chi-restraints excluded: chain E residue 119 ASN Chi-restraints excluded: chain E residue 135 GLU Chi-restraints excluded: chain E residue 224 ILE Chi-restraints excluded: chain F residue 92 VAL Chi-restraints excluded: chain F residue 119 ASN Chi-restraints excluded: chain F residue 150 ASP Chi-restraints excluded: chain F residue 183 SER Chi-restraints excluded: chain F residue 217 VAL Chi-restraints excluded: chain G residue 96 VAL Chi-restraints excluded: chain G residue 119 ASN Chi-restraints excluded: chain G residue 135 GLU Chi-restraints excluded: chain H residue 103 ASN Chi-restraints excluded: chain H residue 119 ASN Chi-restraints excluded: chain H residue 217 VAL Chi-restraints excluded: chain I residue 183 SER Chi-restraints excluded: chain I residue 217 VAL Chi-restraints excluded: chain I residue 224 ILE Chi-restraints excluded: chain J residue 93 GLN Chi-restraints excluded: chain J residue 160 THR Chi-restraints excluded: chain J residue 228 VAL Chi-restraints excluded: chain K residue 32 MET Chi-restraints excluded: chain K residue 57 ILE Chi-restraints excluded: chain K residue 159 ASN Chi-restraints excluded: chain K residue 206 CYS Chi-restraints excluded: chain K residue 210 ILE Chi-restraints excluded: chain L residue 2 VAL Chi-restraints excluded: chain L residue 27 SER Chi-restraints excluded: chain L residue 96 VAL Chi-restraints excluded: chain L residue 103 ASN Chi-restraints excluded: chain L residue 106 VAL Chi-restraints excluded: chain L residue 107 ASN Chi-restraints excluded: chain L residue 122 THR Chi-restraints excluded: chain L residue 217 VAL Chi-restraints excluded: chain L residue 221 SER Chi-restraints excluded: chain M residue 64 ILE Chi-restraints excluded: chain M residue 69 GLU Chi-restraints excluded: chain M residue 106 VAL Chi-restraints excluded: chain M residue 206 CYS Chi-restraints excluded: chain M residue 213 LEU Chi-restraints excluded: chain N residue 106 VAL Chi-restraints excluded: chain N residue 122 THR Chi-restraints excluded: chain N residue 213 LEU Chi-restraints excluded: chain O residue 150 ASP Chi-restraints excluded: chain O residue 183 SER Chi-restraints excluded: chain O residue 217 VAL Chi-restraints excluded: chain O residue 232 ASP Chi-restraints excluded: chain P residue 106 VAL Chi-restraints excluded: chain P residue 119 ASN Chi-restraints excluded: chain P residue 135 GLU Chi-restraints excluded: chain P residue 176 LEU Chi-restraints excluded: chain P residue 196 LEU Chi-restraints excluded: chain P residue 217 VAL Chi-restraints excluded: chain P residue 222 ASP Chi-restraints excluded: chain Q residue 96 VAL Chi-restraints excluded: chain Q residue 119 ASN Chi-restraints excluded: chain Q residue 200 GLU Chi-restraints excluded: chain Q residue 203 ASN Chi-restraints excluded: chain R residue 119 ASN Chi-restraints excluded: chain R residue 200 GLU Chi-restraints excluded: chain R residue 208 SER Chi-restraints excluded: chain R residue 217 VAL Chi-restraints excluded: chain S residue 3 THR Chi-restraints excluded: chain S residue 47 SER Chi-restraints excluded: chain T residue 3 THR Chi-restraints excluded: chain T residue 179 VAL Chi-restraints excluded: chain U residue 56 SER Chi-restraints excluded: chain U residue 82 LEU Chi-restraints excluded: chain U residue 184 ILE Chi-restraints excluded: chain U residue 196 LEU Chi-restraints excluded: chain U residue 217 VAL Chi-restraints excluded: chain V residue 57 ILE Chi-restraints excluded: chain V residue 86 THR Chi-restraints excluded: chain V residue 106 VAL Chi-restraints excluded: chain V residue 109 ASP Chi-restraints excluded: chain V residue 122 THR Chi-restraints excluded: chain V residue 213 LEU Chi-restraints excluded: chain W residue 32 MET Chi-restraints excluded: chain W residue 135 GLU Chi-restraints excluded: chain X residue 47 SER Chi-restraints excluded: chain X residue 86 THR Chi-restraints excluded: chain X residue 92 VAL Chi-restraints excluded: chain X residue 150 ASP Chi-restraints excluded: chain X residue 161 VAL Chi-restraints excluded: chain X residue 192 VAL Chi-restraints excluded: chain X residue 196 LEU Chi-restraints excluded: chain X residue 217 VAL Chi-restraints excluded: chain Y residue 140 ILE Chi-restraints excluded: chain Y residue 176 LEU Chi-restraints excluded: chain Y residue 203 ASN Chi-restraints excluded: chain Z residue 96 VAL Chi-restraints excluded: chain Z residue 140 ILE Chi-restraints excluded: chain Z residue 214 LYS Chi-restraints excluded: chain 0 residue 64 ILE Chi-restraints excluded: chain 0 residue 96 VAL Chi-restraints excluded: chain 0 residue 106 VAL Chi-restraints excluded: chain 0 residue 109 ASP Chi-restraints excluded: chain 0 residue 118 GLN Chi-restraints excluded: chain 0 residue 148 ILE Chi-restraints excluded: chain 0 residue 158 PHE Chi-restraints excluded: chain 0 residue 217 VAL Chi-restraints excluded: chain 1 residue 3 THR Chi-restraints excluded: chain 1 residue 107 ASN Chi-restraints excluded: chain 1 residue 176 LEU Chi-restraints excluded: chain 1 residue 232 ASP Chi-restraints excluded: chain 2 residue 2 VAL Chi-restraints excluded: chain 2 residue 27 SER Chi-restraints excluded: chain 2 residue 96 VAL Chi-restraints excluded: chain 3 residue 184 ILE Chi-restraints excluded: chain 3 residue 213 LEU Chi-restraints excluded: chain 3 residue 221 SER Chi-restraints excluded: chain 4 residue 183 SER Chi-restraints excluded: chain 4 residue 200 GLU Chi-restraints excluded: chain 4 residue 213 LEU Chi-restraints excluded: chain 4 residue 221 SER Chi-restraints excluded: chain 4 residue 234 ILE Chi-restraints excluded: chain 5 residue 107 ASN Chi-restraints excluded: chain 6 residue 109 ASP Chi-restraints excluded: chain 6 residue 150 ASP Chi-restraints excluded: chain 6 residue 161 VAL Chi-restraints excluded: chain 6 residue 192 VAL Chi-restraints excluded: chain 6 residue 206 CYS Chi-restraints excluded: chain 6 residue 217 VAL Chi-restraints excluded: chain 7 residue 98 ARG Chi-restraints excluded: chain 7 residue 107 ASN Chi-restraints excluded: chain 8 residue 64 ILE Chi-restraints excluded: chain 8 residue 192 VAL Chi-restraints excluded: chain 8 residue 217 VAL Chi-restraints excluded: chain 9 residue 92 VAL Chi-restraints excluded: chain 9 residue 106 VAL Chi-restraints excluded: chain 9 residue 217 VAL Chi-restraints excluded: chain a residue 47 SER Chi-restraints excluded: chain a residue 93 GLN Chi-restraints excluded: chain a residue 107 ASN Chi-restraints excluded: chain a residue 160 THR Chi-restraints excluded: chain a residue 178 ASP Chi-restraints excluded: chain a residue 196 LEU Chi-restraints excluded: chain a residue 228 VAL Chi-restraints excluded: chain b residue 27 SER Chi-restraints excluded: chain b residue 96 VAL Chi-restraints excluded: chain b residue 109 ASP Chi-restraints excluded: chain c residue 3 THR Chi-restraints excluded: chain c residue 196 LEU Chi-restraints excluded: chain d residue 55 ASP Chi-restraints excluded: chain e residue 129 MET Chi-restraints excluded: chain e residue 135 GLU Chi-restraints excluded: chain e residue 176 LEU Chi-restraints excluded: chain e residue 223 VAL Chi-restraints excluded: chain e residue 224 ILE Chi-restraints excluded: chain f residue 86 THR Chi-restraints excluded: chain f residue 129 MET Chi-restraints excluded: chain f residue 217 VAL Chi-restraints excluded: chain g residue 32 MET Chi-restraints excluded: chain g residue 119 ASN Chi-restraints excluded: chain h residue 106 VAL Chi-restraints excluded: chain h residue 140 ILE Chi-restraints excluded: chain h residue 193 ILE Chi-restraints excluded: chain h residue 217 VAL Chi-restraints excluded: chain i residue 56 SER Chi-restraints excluded: chain i residue 61 HIS Chi-restraints excluded: chain i residue 119 ASN Chi-restraints excluded: chain i residue 128 LEU Chi-restraints excluded: chain i residue 224 ILE Chi-restraints excluded: chain j residue 114 LEU Chi-restraints excluded: chain j residue 231 CYS Chi-restraints excluded: chain k residue 147 LYS Chi-restraints excluded: chain k residue 160 THR Chi-restraints excluded: chain k residue 196 LEU Chi-restraints excluded: chain k residue 210 ILE Chi-restraints excluded: chain l residue 32 MET Chi-restraints excluded: chain l residue 63 LEU Chi-restraints excluded: chain l residue 75 SER Chi-restraints excluded: chain l residue 234 ILE Chi-restraints excluded: chain m residue 74 SER Chi-restraints excluded: chain m residue 92 VAL Chi-restraints excluded: chain m residue 106 VAL Chi-restraints excluded: chain m residue 129 MET Chi-restraints excluded: chain n residue 32 MET Chi-restraints excluded: chain n residue 128 LEU Chi-restraints excluded: chain n residue 188 LYS Chi-restraints excluded: chain n residue 196 LEU Chi-restraints excluded: chain o residue 28 PHE Chi-restraints excluded: chain o residue 106 VAL Chi-restraints excluded: chain o residue 161 VAL Chi-restraints excluded: chain o residue 183 SER Chi-restraints excluded: chain o residue 225 SER Chi-restraints excluded: chain o residue 232 ASP Chi-restraints excluded: chain p residue 56 SER Chi-restraints excluded: chain p residue 135 GLU Chi-restraints excluded: chain p residue 173 VAL Chi-restraints excluded: chain p residue 176 LEU Chi-restraints excluded: chain p residue 223 VAL Chi-restraints excluded: chain q residue 30 ILE Chi-restraints excluded: chain q residue 193 ILE Chi-restraints excluded: chain q residue 200 GLU Chi-restraints excluded: chain r residue 150 ASP Chi-restraints excluded: chain r residue 217 VAL Chi-restraints excluded: chain s residue 41 LYS Chi-restraints excluded: chain t residue 210 ILE Chi-restraints excluded: chain t residue 224 ILE Chi-restraints excluded: chain u residue 29 SER Chi-restraints excluded: chain u residue 119 ASN Chi-restraints excluded: chain u residue 122 THR Chi-restraints excluded: chain u residue 205 GLU Chi-restraints excluded: chain u residue 217 VAL Chi-restraints excluded: chain u residue 234 ILE Chi-restraints excluded: chain v residue 56 SER Chi-restraints excluded: chain v residue 200 GLU Chi-restraints excluded: chain w residue 231 CYS Chi-restraints excluded: chain x residue 31 LYS Chi-restraints excluded: chain x residue 161 VAL Chi-restraints excluded: chain x residue 208 SER Chi-restraints excluded: chain x residue 231 CYS Chi-restraints excluded: chain x residue 232 ASP Chi-restraints excluded: chain y residue 56 SER Chi-restraints excluded: chain y residue 89 ILE Chi-restraints excluded: chain y residue 96 VAL Chi-restraints excluded: chain y residue 159 ASN Chi-restraints excluded: chain y residue 217 VAL Chi-restraints excluded: chain y residue 232 ASP Chi-restraints excluded: chain z residue 123 ILE Chi-restraints excluded: chain z residue 141 CYS Chi-restraints excluded: chain z residue 192 VAL Chi-restraints excluded: chain z residue 213 LEU Chi-restraints excluded: chain z residue 217 VAL Chi-restraints excluded: chain z residue 234 ILE Chi-restraints excluded: chain AA residue 99 ASN Chi-restraints excluded: chain AA residue 106 VAL Chi-restraints excluded: chain AA residue 172 PHE Chi-restraints excluded: chain AB residue 47 SER Chi-restraints excluded: chain AB residue 96 VAL Chi-restraints excluded: chain AB residue 203 ASN Chi-restraints excluded: chain AB residue 231 CYS Chi-restraints excluded: chain AC residue 210 ILE Chi-restraints excluded: chain AD residue 29 SER Chi-restraints excluded: chain AD residue 217 VAL Chi-restraints excluded: chain AE residue 32 MET Chi-restraints excluded: chain AE residue 96 VAL Chi-restraints excluded: chain AF residue 135 GLU Chi-restraints excluded: chain AF residue 216 LYS Chi-restraints excluded: chain AF residue 223 VAL Chi-restraints excluded: chain AF residue 231 CYS Chi-restraints excluded: chain AG residue 47 SER Chi-restraints excluded: chain AG residue 77 SER Chi-restraints excluded: chain AG residue 122 THR Chi-restraints excluded: chain AG residue 161 VAL Chi-restraints excluded: chain AG residue 183 SER Chi-restraints excluded: chain AG residue 217 VAL Chi-restraints excluded: chain AH residue 67 ASP Chi-restraints excluded: chain AH residue 96 VAL Chi-restraints excluded: chain AH residue 200 GLU Chi-restraints excluded: chain AH residue 223 VAL Chi-restraints excluded: chain AI residue 113 LEU Chi-restraints excluded: chain AI residue 217 VAL Chi-restraints excluded: chain AJ residue 29 SER Chi-restraints excluded: chain AJ residue 150 ASP Chi-restraints excluded: chain AJ residue 165 SER Chi-restraints excluded: chain AJ residue 172 PHE Chi-restraints excluded: chain AJ residue 217 VAL Chi-restraints excluded: chain AK residue 223 VAL Chi-restraints excluded: chain AL residue 109 ASP Chi-restraints excluded: chain AL residue 134 ILE Chi-restraints excluded: chain AL residue 160 THR Chi-restraints excluded: chain AM residue 107 ASN Chi-restraints excluded: chain AM residue 234 ILE Chi-restraints excluded: chain AN residue 32 MET Chi-restraints excluded: chain AN residue 57 ILE Chi-restraints excluded: chain AN residue 106 VAL Chi-restraints excluded: chain AN residue 206 CYS Chi-restraints excluded: chain AN residue 213 LEU Chi-restraints excluded: chain AN residue 221 SER Chi-restraints excluded: chain AO residue 149 GLN Chi-restraints excluded: chain AO residue 178 ASP Chi-restraints excluded: chain AO residue 206 CYS Chi-restraints excluded: chain AP residue 29 SER Chi-restraints excluded: chain AP residue 106 VAL Chi-restraints excluded: chain AP residue 119 ASN Chi-restraints excluded: chain AP residue 161 VAL Chi-restraints excluded: chain AP residue 217 VAL Chi-restraints excluded: chain AQ residue 96 VAL Chi-restraints excluded: chain AQ residue 119 ASN Chi-restraints excluded: chain AQ residue 192 VAL Chi-restraints excluded: chain AQ residue 213 LEU Chi-restraints excluded: chain AQ residue 223 VAL Chi-restraints excluded: chain AQ residue 232 ASP Chi-restraints excluded: chain AR residue 93 GLN Chi-restraints excluded: chain AR residue 96 VAL Chi-restraints excluded: chain AR residue 193 ILE Chi-restraints excluded: chain AR residue 197 MET Chi-restraints excluded: chain AR residue 217 VAL Chi-restraints excluded: chain AS residue 103 ASN Chi-restraints excluded: chain AS residue 150 ASP Chi-restraints excluded: chain AS residue 227 TYR Chi-restraints excluded: chain AT residue 114 LEU Chi-restraints excluded: chain AT residue 196 LEU Chi-restraints excluded: chain AT residue 223 VAL Chi-restraints excluded: chain AU residue 114 LEU Chi-restraints excluded: chain AU residue 178 ASP Chi-restraints excluded: chain AV residue 32 MET Chi-restraints excluded: chain AV residue 116 ILE Chi-restraints excluded: chain AV residue 128 LEU Chi-restraints excluded: chain AV residue 234 ILE Chi-restraints excluded: chain AW residue 69 GLU Chi-restraints excluded: chain AW residue 74 SER Chi-restraints excluded: chain AW residue 106 VAL Chi-restraints excluded: chain AW residue 119 ASN Chi-restraints excluded: chain AW residue 128 LEU Chi-restraints excluded: chain AW residue 206 CYS Chi-restraints excluded: chain AW residue 213 LEU Chi-restraints excluded: chain AW residue 221 SER Chi-restraints excluded: chain AW residue 228 VAL Chi-restraints excluded: chain AX residue 114 LEU Chi-restraints excluded: chain AX residue 128 LEU Chi-restraints excluded: chain AX residue 142 LEU Chi-restraints excluded: chain AX residue 160 THR Chi-restraints excluded: chain AX residue 196 LEU Chi-restraints excluded: chain AY residue 28 PHE Chi-restraints excluded: chain AY residue 106 VAL Chi-restraints excluded: chain AY residue 119 ASN Chi-restraints excluded: chain AY residue 150 ASP Chi-restraints excluded: chain AY residue 161 VAL Chi-restraints excluded: chain AY residue 176 LEU Chi-restraints excluded: chain AY residue 217 VAL Chi-restraints excluded: chain AZ residue 119 ASN Chi-restraints excluded: chain AZ residue 178 ASP Chi-restraints excluded: chain AZ residue 223 VAL Chi-restraints excluded: chain A0 residue 103 ASN Chi-restraints excluded: chain A0 residue 119 ASN Chi-restraints excluded: chain A0 residue 140 ILE Chi-restraints excluded: chain A0 residue 167 GLU Chi-restraints excluded: chain A0 residue 207 GLN Chi-restraints excluded: chain A0 residue 211 LYS Chi-restraints excluded: chain A0 residue 217 VAL Chi-restraints excluded: chain A1 residue 64 ILE Chi-restraints excluded: chain A1 residue 75 SER Chi-restraints excluded: chain A1 residue 122 THR Chi-restraints excluded: chain A1 residue 161 VAL Chi-restraints excluded: chain A1 residue 187 GLU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1970 random chunks: chunk 1585 optimal weight: 2.9990 chunk 1080 optimal weight: 7.9990 chunk 27 optimal weight: 0.9990 chunk 1417 optimal weight: 1.9990 chunk 785 optimal weight: 7.9990 chunk 1624 optimal weight: 0.9980 chunk 1316 optimal weight: 2.9990 chunk 2 optimal weight: 4.9990 chunk 972 optimal weight: 0.2980 chunk 1709 optimal weight: 2.9990 chunk 480 optimal weight: 0.4980 overall best weight: 0.9584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 46 ASN C 93 GLN G 46 ASN ** H 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 201 ASN ** L 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 95 GLN Q 203 ASN R 207 GLN S 42 GLN ** S 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 203 ASN ** U 119 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 207 GLN ** W 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 46 ASN Y 130 GLN Y 207 GLN Z 93 GLN Z 207 GLN ** 1 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 112 GLN ** 5 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 46 ASN 9 119 ASN ** 9 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 46 ASN ** a 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 119 ASN ** a 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 119 ASN ** b 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 99 ASN c 119 ASN d 95 GLN d 125 GLN h 46 ASN ** i 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 149 GLN ** j 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 159 ASN k 112 GLN ** l 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 125 GLN o 159 ASN p 42 GLN r 159 ASN ** r 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** s 42 GLN u 163 GLN v 125 GLN w 42 GLN ** w 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 46 ASN y 118 GLN y 203 ASN z 46 ASN ** z 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AA 149 GLN ** AA 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 46 ASN AB 95 GLN ** AB 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 149 GLN ** AD 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AG 46 ASN AG 119 ASN AH 118 GLN ** AH 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 119 ASN AJ 159 ASN AJ 163 GLN ** AJ 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AL 93 GLN ** AN 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AN 201 ASN AO 46 ASN AO 99 ASN ** AO 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AP 159 ASN AQ 59 HIS AQ 93 GLN AQ 95 GLN AQ 136 GLN AQ 159 ASN AS 61 HIS ** AS 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AT 181 GLN AU 119 ASN ** AU 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AX 163 GLN AZ 93 GLN ** AZ 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A0 46 ASN A0 159 ASN A1 46 ASN A1 181 GLN Total number of N/Q/H flips: 70 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8074 moved from start: 1.0071 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.050 159190 Z= 0.188 Angle : 0.570 11.855 215450 Z= 0.291 Chirality : 0.042 0.192 23340 Planarity : 0.005 0.061 28100 Dihedral : 3.865 30.581 21340 Min Nonbonded Distance : 2.123 Molprobity Statistics. All-atom Clashscore : 7.86 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.31 % Favored : 97.69 % Rotamer: Outliers : 3.00 % Allowed : 20.54 % Favored : 76.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.44 % 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: -1.04 (0.06), residues: 19500 helix: 0.12 (0.05), residues: 12410 sheet: 0.10 (0.22), residues: 570 loop : -2.30 (0.06), residues: 6520 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.001 TRPA1 120 HIS 0.046 0.001 HIS i 61 PHE 0.021 0.001 PHEAA 172 TYR 0.023 0.001 TYR V 199 ARG 0.015 0.001 ARGAF 98 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 39000 Ramachandran restraints generated. 19500 Oldfield, 0 Emsley, 19500 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 39000 Ramachandran restraints generated. 19500 Oldfield, 0 Emsley, 19500 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4508 residues out of total 16940 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 506 poor density : 4002 time to evaluate : 13.002 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 46 ASN cc_start: 0.8211 (m-40) cc_final: 0.7791 (m-40) REVERT: A 197 MET cc_start: 0.8417 (mmt) cc_final: 0.8054 (mmt) REVERT: A 199 TYR cc_start: 0.8979 (t80) cc_final: 0.8700 (t80) REVERT: B 118 GLN cc_start: 0.8501 (tp40) cc_final: 0.8173 (tp-100) REVERT: C 55 ASP cc_start: 0.8548 (t0) cc_final: 0.8118 (t0) REVERT: C 111 ASP cc_start: 0.8144 (m-30) cc_final: 0.7647 (t0) REVERT: C 159 ASN cc_start: 0.8433 (t0) cc_final: 0.8123 (m-40) REVERT: D 51 ARG cc_start: 0.8473 (mmm160) cc_final: 0.8132 (tpp80) REVERT: E 55 ASP cc_start: 0.8173 (m-30) cc_final: 0.7752 (m-30) REVERT: E 135 GLU cc_start: 0.7687 (OUTLIER) cc_final: 0.7005 (mp0) REVERT: F 55 ASP cc_start: 0.8187 (m-30) cc_final: 0.7963 (m-30) REVERT: F 93 GLN cc_start: 0.8558 (tt0) cc_final: 0.8332 (mt0) REVERT: F 150 ASP cc_start: 0.7320 (OUTLIER) cc_final: 0.7079 (t0) REVERT: F 181 GLN cc_start: 0.8461 (tt0) cc_final: 0.8248 (tt0) REVERT: G 90 ASP cc_start: 0.8694 (t0) cc_final: 0.8347 (t0) REVERT: G 135 GLU cc_start: 0.7709 (OUTLIER) cc_final: 0.7457 (mp0) REVERT: H 111 ASP cc_start: 0.7916 (m-30) cc_final: 0.7537 (t0) REVERT: H 224 ILE cc_start: 0.9003 (mt) cc_final: 0.8613 (mm) REVERT: I 55 ASP cc_start: 0.8648 (m-30) cc_final: 0.8407 (m-30) REVERT: I 98 ARG cc_start: 0.7995 (mtm-85) cc_final: 0.7691 (mtm110) REVERT: I 232 ASP cc_start: 0.8860 (OUTLIER) cc_final: 0.8621 (m-30) REVERT: J 199 TYR cc_start: 0.8638 (t80) cc_final: 0.8056 (t80) REVERT: K 94 GLU cc_start: 0.7195 (tm-30) cc_final: 0.6706 (tm-30) REVERT: K 97 ARG cc_start: 0.7705 (ttm-80) cc_final: 0.7425 (ttm170) REVERT: K 226 GLU cc_start: 0.8042 (mp0) cc_final: 0.7651 (mp0) REVERT: L 24 ARG cc_start: 0.7557 (ptp-170) cc_final: 0.7096 (mtm-85) REVERT: L 32 MET cc_start: 0.8418 (ttt) cc_final: 0.8208 (ttt) REVERT: L 55 ASP cc_start: 0.8289 (t0) cc_final: 0.7945 (t0) REVERT: L 162 ARG cc_start: 0.7037 (mmm-85) cc_final: 0.6754 (mtp85) REVERT: L 182 LYS cc_start: 0.7964 (ttpp) cc_final: 0.7719 (ttmm) REVERT: L 196 LEU cc_start: 0.8555 (tp) cc_final: 0.8352 (tp) REVERT: L 226 GLU cc_start: 0.7827 (mp0) cc_final: 0.7191 (mp0) REVERT: M 42 GLN cc_start: 0.8436 (mt0) cc_final: 0.8137 (mt0) REVERT: M 94 GLU cc_start: 0.7912 (tm-30) cc_final: 0.7617 (tp30) REVERT: N 55 ASP cc_start: 0.7882 (m-30) cc_final: 0.7668 (m-30) REVERT: N 61 HIS cc_start: 0.8727 (m-70) cc_final: 0.8393 (m-70) REVERT: N 93 GLN cc_start: 0.8351 (mm-40) cc_final: 0.8057 (mt0) REVERT: N 222 ASP cc_start: 0.7462 (t0) cc_final: 0.7228 (p0) REVERT: O 111 ASP cc_start: 0.7979 (m-30) cc_final: 0.7588 (p0) REVERT: O 150 ASP cc_start: 0.6816 (OUTLIER) cc_final: 0.6448 (t0) REVERT: P 55 ASP cc_start: 0.8485 (m-30) cc_final: 0.8163 (m-30) REVERT: P 135 GLU cc_start: 0.7537 (OUTLIER) cc_final: 0.7191 (mp0) REVERT: P 217 VAL cc_start: 0.5793 (OUTLIER) cc_final: 0.5558 (p) REVERT: Q 118 GLN cc_start: 0.8178 (tp-100) cc_final: 0.7884 (tt0) REVERT: Q 132 GLU cc_start: 0.8074 (tp30) cc_final: 0.7669 (tp30) REVERT: R 51 ARG cc_start: 0.8417 (mtp85) cc_final: 0.7947 (mtp85) REVERT: R 55 ASP cc_start: 0.8672 (m-30) cc_final: 0.8210 (m-30) REVERT: R 69 GLU cc_start: 0.8178 (tp30) cc_final: 0.7844 (tp30) REVERT: R 98 ARG cc_start: 0.8337 (ttm110) cc_final: 0.8072 (ttm-80) REVERT: R 232 ASP cc_start: 0.8570 (t70) cc_final: 0.8177 (t0) REVERT: S 90 ASP cc_start: 0.8362 (t0) cc_final: 0.8068 (t0) REVERT: S 94 GLU cc_start: 0.6828 (tm-30) cc_final: 0.6607 (tm-30) REVERT: S 197 MET cc_start: 0.8014 (mmm) cc_final: 0.7631 (mmm) REVERT: T 7 MET cc_start: 0.6415 (tmm) cc_final: 0.6092 (tpp) REVERT: T 26 LYS cc_start: 0.7901 (tppt) cc_final: 0.7610 (tppt) REVERT: T 35 ASP cc_start: 0.8304 (p0) cc_final: 0.7880 (p0) REVERT: T 94 GLU cc_start: 0.7037 (tm-30) cc_final: 0.6511 (tm-30) REVERT: T 98 ARG cc_start: 0.7162 (mtm110) cc_final: 0.6621 (mtm110) REVERT: U 82 LEU cc_start: 0.8961 (OUTLIER) cc_final: 0.8644 (mp) REVERT: U 100 ARG cc_start: 0.8165 (tpp80) cc_final: 0.7923 (mtm180) REVERT: U 200 GLU cc_start: 0.8548 (mp0) cc_final: 0.8319 (mp0) REVERT: U 203 ASN cc_start: 0.7504 (m-40) cc_final: 0.7166 (p0) REVERT: U 205 GLU cc_start: 0.8634 (mp0) cc_final: 0.8315 (mp0) REVERT: V 111 ASP cc_start: 0.7769 (p0) cc_final: 0.7423 (m-30) REVERT: V 128 LEU cc_start: 0.8783 (tp) cc_final: 0.8354 (mt) REVERT: X 90 ASP cc_start: 0.8580 (t70) cc_final: 0.8225 (t0) REVERT: X 167 GLU cc_start: 0.8522 (tm-30) cc_final: 0.8150 (tm-30) REVERT: X 226 GLU cc_start: 0.8123 (mm-30) cc_final: 0.7790 (mm-30) REVERT: Y 51 ARG cc_start: 0.8730 (mmm160) cc_final: 0.8519 (tpt90) REVERT: Y 199 TYR cc_start: 0.8032 (t80) cc_final: 0.7572 (t80) REVERT: Y 226 GLU cc_start: 0.8606 (mp0) cc_final: 0.8390 (mp0) REVERT: Z 89 ILE cc_start: 0.8065 (mm) cc_final: 0.7834 (mm) REVERT: Z 222 ASP cc_start: 0.7557 (t70) cc_final: 0.7182 (t70) REVERT: Z 226 GLU cc_start: 0.8638 (mp0) cc_final: 0.8217 (mp0) REVERT: 0 49 TYR cc_start: 0.9276 (t80) cc_final: 0.8585 (t80) REVERT: 0 51 ARG cc_start: 0.7973 (ttm-80) cc_final: 0.7716 (mtp85) REVERT: 0 55 ASP cc_start: 0.8623 (m-30) cc_final: 0.8311 (m-30) REVERT: 0 56 SER cc_start: 0.9327 (m) cc_final: 0.9121 (m) REVERT: 0 69 GLU cc_start: 0.8049 (mm-30) cc_final: 0.7825 (mm-30) REVERT: 0 94 GLU cc_start: 0.7931 (tp30) cc_final: 0.7610 (tm-30) REVERT: 0 135 GLU cc_start: 0.8162 (tt0) cc_final: 0.7688 (tm-30) REVERT: 0 200 GLU cc_start: 0.7988 (mp0) cc_final: 0.7734 (mp0) REVERT: 1 100 ARG cc_start: 0.7801 (tpp80) cc_final: 0.7149 (mtm-85) REVERT: 1 150 ASP cc_start: 0.6886 (m-30) cc_final: 0.6479 (m-30) REVERT: 1 232 ASP cc_start: 0.8343 (OUTLIER) cc_final: 0.7829 (m-30) REVERT: 2 167 GLU cc_start: 0.8886 (tm-30) cc_final: 0.8616 (tm-30) REVERT: 3 226 GLU cc_start: 0.8287 (mp0) cc_final: 0.7821 (mp0) REVERT: 4 200 GLU cc_start: 0.7929 (OUTLIER) cc_final: 0.7197 (mp0) REVERT: 5 50 MET cc_start: 0.9010 (tpt) cc_final: 0.8723 (mmp) REVERT: 5 166 LYS cc_start: 0.8217 (pttt) cc_final: 0.7982 (ptpp) REVERT: 5 178 ASP cc_start: 0.7675 (t0) cc_final: 0.7364 (t0) REVERT: 6 93 GLN cc_start: 0.7919 (tt0) cc_final: 0.7684 (tp40) REVERT: 6 98 ARG cc_start: 0.7812 (ttp80) cc_final: 0.7398 (ttp80) REVERT: 6 119 ASN cc_start: 0.7273 (m-40) cc_final: 0.6952 (t0) REVERT: 6 122 THR cc_start: 0.7593 (t) cc_final: 0.7294 (m) REVERT: 6 205 GLU cc_start: 0.8316 (mp0) cc_final: 0.8107 (mp0) REVERT: 7 108 ILE cc_start: 0.5929 (mm) cc_final: 0.5668 (mm) REVERT: 7 199 TYR cc_start: 0.7770 (t80) cc_final: 0.7287 (t80) REVERT: 8 94 GLU cc_start: 0.7640 (tm-30) cc_final: 0.7001 (tp30) REVERT: 9 38 GLU cc_start: 0.8044 (tt0) cc_final: 0.7814 (tt0) REVERT: a 196 LEU cc_start: 0.8722 (OUTLIER) cc_final: 0.8485 (tp) REVERT: b 178 ASP cc_start: 0.8274 (t0) cc_final: 0.8015 (t0) REVERT: b 181 GLN cc_start: 0.7995 (tp-100) cc_final: 0.7663 (tp40) REVERT: b 203 ASN cc_start: 0.8390 (t0) cc_final: 0.8173 (t0) REVERT: b 226 GLU cc_start: 0.8017 (mp0) cc_final: 0.7681 (mp0) REVERT: c 55 ASP cc_start: 0.8593 (t0) cc_final: 0.8120 (t0) REVERT: c 195 GLU cc_start: 0.7717 (mp0) cc_final: 0.7516 (mp0) REVERT: c 211 LYS cc_start: 0.8709 (tttp) cc_final: 0.8385 (ttmt) REVERT: c 226 GLU cc_start: 0.8332 (mp0) cc_final: 0.7837 (mp0) REVERT: e 109 ASP cc_start: 0.8102 (p0) cc_final: 0.7481 (p0) REVERT: e 135 GLU cc_start: 0.7890 (OUTLIER) cc_final: 0.7489 (mp0) REVERT: e 166 LYS cc_start: 0.8853 (ptpt) cc_final: 0.8634 (ptpp) REVERT: e 226 GLU cc_start: 0.8544 (mm-30) cc_final: 0.8318 (mp0) REVERT: f 222 ASP cc_start: 0.6950 (t0) cc_final: 0.6520 (t0) REVERT: f 226 GLU cc_start: 0.8089 (mm-30) cc_final: 0.7664 (mm-30) REVERT: g 93 GLN cc_start: 0.8434 (tp40) cc_final: 0.8219 (mt0) REVERT: g 214 LYS cc_start: 0.8856 (tptm) cc_final: 0.8420 (tttp) REVERT: i 35 ASP cc_start: 0.8170 (m-30) cc_final: 0.7951 (m-30) REVERT: i 51 ARG cc_start: 0.8381 (mmm160) cc_final: 0.8085 (mmm160) REVERT: i 55 ASP cc_start: 0.8558 (m-30) cc_final: 0.8241 (m-30) REVERT: i 62 ARG cc_start: 0.7032 (ptm-80) cc_final: 0.6743 (ptm160) REVERT: i 138 ARG cc_start: 0.8184 (mtm110) cc_final: 0.7806 (mtm-85) REVERT: i 166 LYS cc_start: 0.8797 (mmtt) cc_final: 0.8428 (mmtm) REVERT: j 31 LYS cc_start: 0.7932 (ttpp) cc_final: 0.7404 (ttmm) REVERT: j 94 GLU cc_start: 0.6729 (tm-30) cc_final: 0.6453 (tm-30) REVERT: j 226 GLU cc_start: 0.7749 (mp0) cc_final: 0.7452 (mp0) REVERT: k 94 GLU cc_start: 0.7066 (tm-30) cc_final: 0.6523 (tm-30) REVERT: k 146 GLU cc_start: 0.7987 (tt0) cc_final: 0.7676 (tt0) REVERT: k 162 ARG cc_start: 0.8821 (mtp-110) cc_final: 0.8587 (mtp85) REVERT: k 226 GLU cc_start: 0.8111 (mp0) cc_final: 0.7251 (mp0) REVERT: l 62 ARG cc_start: 0.8211 (tpt-90) cc_final: 0.7898 (ttt-90) REVERT: l 103 ASN cc_start: 0.7538 (t0) cc_final: 0.7329 (m-40) REVERT: l 226 GLU cc_start: 0.7832 (mp0) cc_final: 0.7488 (mp0) REVERT: m 51 ARG cc_start: 0.8176 (tpp80) cc_final: 0.7723 (ttm-80) REVERT: m 129 MET cc_start: 0.7999 (OUTLIER) cc_final: 0.7748 (ttm) REVERT: m 226 GLU cc_start: 0.7791 (mp0) cc_final: 0.7431 (mp0) REVERT: n 70 ILE cc_start: 0.9300 (mm) cc_final: 0.9014 (mt) REVERT: n 129 MET cc_start: 0.6842 (mmp) cc_final: 0.6165 (mmt) REVERT: n 163 GLN cc_start: 0.8273 (tt0) cc_final: 0.7834 (tt0) REVERT: n 188 LYS cc_start: 0.8169 (OUTLIER) cc_final: 0.7813 (mtmm) REVERT: n 222 ASP cc_start: 0.7218 (t0) cc_final: 0.5509 (t0) REVERT: o 197 MET cc_start: 0.8282 (mmm) cc_final: 0.7993 (mmm) REVERT: o 225 SER cc_start: 0.8130 (OUTLIER) cc_final: 0.7784 (p) REVERT: p 135 GLU cc_start: 0.7478 (OUTLIER) cc_final: 0.7253 (mm-30) REVERT: p 196 LEU cc_start: 0.8241 (tt) cc_final: 0.7767 (tp) REVERT: p 226 GLU cc_start: 0.8500 (mp0) cc_final: 0.7996 (mp0) REVERT: q 69 GLU cc_start: 0.8068 (tt0) cc_final: 0.7720 (tp30) REVERT: q 162 ARG cc_start: 0.8373 (ptm160) cc_final: 0.8093 (ptp-110) REVERT: q 197 MET cc_start: 0.8795 (tpp) cc_final: 0.8289 (tpt) REVERT: r 69 GLU cc_start: 0.7840 (tp30) cc_final: 0.7469 (tp30) REVERT: r 226 GLU cc_start: 0.7809 (OUTLIER) cc_final: 0.7584 (mp0) REVERT: s 50 MET cc_start: 0.9062 (OUTLIER) cc_final: 0.8859 (mmm) REVERT: s 94 GLU cc_start: 0.6685 (tm-30) cc_final: 0.6422 (tm-30) REVERT: s 99 ASN cc_start: 0.7205 (p0) cc_final: 0.6853 (p0) REVERT: s 111 ASP cc_start: 0.8009 (p0) cc_final: 0.7795 (m-30) REVERT: t 94 GLU cc_start: 0.7068 (tm-30) cc_final: 0.6749 (tm-30) REVERT: t 146 GLU cc_start: 0.8102 (mt-10) cc_final: 0.7882 (mt-10) REVERT: t 167 GLU cc_start: 0.8418 (tm-30) cc_final: 0.8127 (tm-30) REVERT: t 181 GLN cc_start: 0.7569 (tt0) cc_final: 0.7299 (tt0) REVERT: t 226 GLU cc_start: 0.8047 (mp0) cc_final: 0.7647 (mp0) REVERT: u 55 ASP cc_start: 0.8598 (t0) cc_final: 0.8136 (t0) REVERT: u 100 ARG cc_start: 0.7227 (tpp80) cc_final: 0.6895 (mtm-85) REVERT: u 195 GLU cc_start: 0.6797 (pm20) cc_final: 0.6285 (pm20) REVERT: v 128 LEU cc_start: 0.8729 (tp) cc_final: 0.8502 (mt) REVERT: v 199 TYR cc_start: 0.8255 (t80) cc_final: 0.7884 (t80) REVERT: x 108 ILE cc_start: 0.6114 (mm) cc_final: 0.5889 (mm) REVERT: x 205 GLU cc_start: 0.7437 (mp0) cc_final: 0.7150 (mp0) REVERT: y 32 MET cc_start: 0.6834 (mtt) cc_final: 0.6629 (mtt) REVERT: y 55 ASP cc_start: 0.8062 (m-30) cc_final: 0.7782 (m-30) REVERT: y 199 TYR cc_start: 0.7486 (t80) cc_final: 0.7243 (t80) REVERT: y 210 ILE cc_start: 0.7154 (mm) cc_final: 0.6636 (mm) REVERT: z 124 SER cc_start: 0.7166 (m) cc_final: 0.6796 (p) REVERT: z 226 GLU cc_start: 0.8259 (mp0) cc_final: 0.7837 (mp0) REVERT: AA 134 ILE cc_start: 0.8443 (mm) cc_final: 0.8238 (mt) REVERT: AA 195 GLU cc_start: 0.8317 (pp20) cc_final: 0.7730 (pt0) REVERT: AA 232 ASP cc_start: 0.8146 (m-30) cc_final: 0.7945 (m-30) REVERT: AB 94 GLU cc_start: 0.6831 (tm-30) cc_final: 0.6359 (tm-30) REVERT: AB 98 ARG cc_start: 0.7685 (ptp90) cc_final: 0.7201 (ptp90) REVERT: AB 129 MET cc_start: 0.8022 (mmm) cc_final: 0.7684 (mtt) REVERT: AC 50 MET cc_start: 0.9075 (mmm) cc_final: 0.8857 (mmm) REVERT: AC 222 ASP cc_start: 0.6921 (m-30) cc_final: 0.6694 (m-30) REVERT: AC 226 GLU cc_start: 0.8424 (mp0) cc_final: 0.8109 (mp0) REVERT: AD 55 ASP cc_start: 0.8525 (t0) cc_final: 0.8059 (t0) REVERT: AD 90 ASP cc_start: 0.8064 (t0) cc_final: 0.7673 (t0) REVERT: AD 167 GLU cc_start: 0.8341 (tm-30) cc_final: 0.7761 (tm-30) REVERT: AE 129 MET cc_start: 0.7138 (mmm) cc_final: 0.6662 (mmm) REVERT: AE 162 ARG cc_start: 0.8547 (mmm-85) cc_final: 0.8282 (mtp85) REVERT: AE 222 ASP cc_start: 0.6176 (p0) cc_final: 0.5786 (p0) REVERT: AF 114 LEU cc_start: 0.9088 (OUTLIER) cc_final: 0.8841 (tt) REVERT: AF 178 ASP cc_start: 0.7729 (t0) cc_final: 0.7507 (t0) REVERT: AG 99 ASN cc_start: 0.5960 (m-40) cc_final: 0.5475 (m-40) REVERT: AH 196 LEU cc_start: 0.8603 (tt) cc_final: 0.8002 (mm) REVERT: AH 200 GLU cc_start: 0.7148 (OUTLIER) cc_final: 0.6860 (mp0) REVERT: AH 226 GLU cc_start: 0.8253 (mp0) cc_final: 0.7835 (mp0) REVERT: AI 113 LEU cc_start: 0.7485 (OUTLIER) cc_final: 0.7233 (mp) REVERT: AI 199 TYR cc_start: 0.7348 (t80) cc_final: 0.7031 (t80) REVERT: AI 226 GLU cc_start: 0.8354 (mp0) cc_final: 0.7987 (mp0) REVERT: AJ 82 LEU cc_start: 0.8349 (OUTLIER) cc_final: 0.8142 (mt) REVERT: AJ 159 ASN cc_start: 0.8404 (t0) cc_final: 0.8177 (t0) REVERT: AJ 195 GLU cc_start: 0.7947 (pp20) cc_final: 0.7612 (pt0) REVERT: AK 46 ASN cc_start: 0.8306 (m-40) cc_final: 0.7625 (m110) REVERT: AL 7 MET cc_start: 0.5821 (tpt) cc_final: 0.4685 (mpp) REVERT: AL 24 ARG cc_start: 0.7194 (mtm110) cc_final: 0.6949 (mtp-110) REVERT: AM 55 ASP cc_start: 0.8413 (t0) cc_final: 0.8032 (t0) REVERT: AM 93 GLN cc_start: 0.7616 (mm-40) cc_final: 0.7255 (mt0) REVERT: AM 94 GLU cc_start: 0.7446 (tp30) cc_final: 0.7117 (tp30) REVERT: AM 107 ASN cc_start: 0.7345 (OUTLIER) cc_final: 0.6615 (p0) REVERT: AN 90 ASP cc_start: 0.8458 (t0) cc_final: 0.8085 (t0) REVERT: AN 135 GLU cc_start: 0.7640 (mm-30) cc_final: 0.7385 (mp0) REVERT: AN 197 MET cc_start: 0.8719 (mmt) cc_final: 0.8405 (mmt) REVERT: AN 234 ILE cc_start: 0.8011 (mm) cc_final: 0.7715 (mm) REVERT: AQ 90 ASP cc_start: 0.8770 (t70) cc_final: 0.8459 (t0) REVERT: AQ 196 LEU cc_start: 0.8941 (tt) cc_final: 0.8239 (mm) REVERT: AR 226 GLU cc_start: 0.8182 (mp0) cc_final: 0.7949 (mp0) REVERT: AS 31 LYS cc_start: 0.8384 (tptt) cc_final: 0.8072 (tptt) REVERT: AS 35 ASP cc_start: 0.8285 (m-30) cc_final: 0.7817 (m-30) REVERT: AS 55 ASP cc_start: 0.8638 (m-30) cc_final: 0.8399 (m-30) REVERT: AS 129 MET cc_start: 0.7295 (mmm) cc_final: 0.6994 (tpp) REVERT: AS 167 GLU cc_start: 0.8428 (tt0) cc_final: 0.8200 (tt0) REVERT: AT 52 THR cc_start: 0.9371 (t) cc_final: 0.9153 (p) REVERT: AU 90 ASP cc_start: 0.8493 (t70) cc_final: 0.8140 (m-30) REVERT: AU 167 GLU cc_start: 0.8529 (tt0) cc_final: 0.8169 (tt0) REVERT: AU 222 ASP cc_start: 0.7382 (t70) cc_final: 0.6916 (t70) REVERT: AV 226 GLU cc_start: 0.8365 (mm-30) cc_final: 0.7857 (mp0) REVERT: AW 51 ARG cc_start: 0.7944 (mmm160) cc_final: 0.7573 (mtp85) REVERT: AW 135 GLU cc_start: 0.7835 (mm-30) cc_final: 0.7402 (mp0) REVERT: AW 162 ARG cc_start: 0.8357 (mtp85) cc_final: 0.8145 (mtp85) REVERT: AX 188 LYS cc_start: 0.8520 (ptpp) cc_final: 0.8286 (ptmm) REVERT: AX 226 GLU cc_start: 0.7941 (mm-30) cc_final: 0.7725 (mm-30) REVERT: AY 150 ASP cc_start: 0.7280 (OUTLIER) cc_final: 0.6783 (t0) REVERT: AZ 199 TYR cc_start: 0.8052 (t80) cc_final: 0.7806 (t80) REVERT: A0 42 GLN cc_start: 0.8544 (tt0) cc_final: 0.8236 (mt0) REVERT: A0 66 TYR cc_start: 0.9112 (t80) cc_final: 0.8843 (t80) REVERT: A0 149 GLN cc_start: 0.8520 (tp40) cc_final: 0.8245 (tp40) REVERT: A1 51 ARG cc_start: 0.8323 (mmm160) cc_final: 0.7896 (mmm160) outliers start: 506 outliers final: 314 residues processed: 4301 average time/residue: 1.2278 time to fit residues: 9303.3311 Evaluate side-chains 3988 residues out of total 16940 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 338 poor density : 3650 time to evaluate : 12.899 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 160 THR Chi-restraints excluded: chain A residue 178 ASP Chi-restraints excluded: chain A residue 228 VAL Chi-restraints excluded: chain B residue 75 SER Chi-restraints excluded: chain B residue 107 ASN Chi-restraints excluded: chain B residue 181 GLN Chi-restraints excluded: chain B residue 210 ILE Chi-restraints excluded: chain C residue 24 ARG Chi-restraints excluded: chain C residue 195 GLU Chi-restraints excluded: chain D residue 119 ASN Chi-restraints excluded: chain D residue 122 THR Chi-restraints excluded: chain E residue 69 GLU Chi-restraints excluded: chain E residue 119 ASN Chi-restraints excluded: chain E residue 135 GLU Chi-restraints excluded: chain E residue 160 THR Chi-restraints excluded: chain F residue 119 ASN Chi-restraints excluded: chain F residue 150 ASP Chi-restraints excluded: chain F residue 217 VAL Chi-restraints excluded: chain G residue 119 ASN Chi-restraints excluded: chain G residue 135 GLU Chi-restraints excluded: chain H residue 103 ASN Chi-restraints excluded: chain H residue 119 ASN Chi-restraints excluded: chain H residue 217 VAL Chi-restraints excluded: chain I residue 150 ASP Chi-restraints excluded: chain I residue 183 SER Chi-restraints excluded: chain I residue 232 ASP Chi-restraints excluded: chain J residue 93 GLN Chi-restraints excluded: chain J residue 160 THR Chi-restraints excluded: chain J residue 232 ASP Chi-restraints excluded: chain K residue 32 MET Chi-restraints excluded: chain K residue 57 ILE Chi-restraints excluded: chain K residue 96 VAL Chi-restraints excluded: chain K residue 159 ASN Chi-restraints excluded: chain K residue 196 LEU Chi-restraints excluded: chain K residue 210 ILE Chi-restraints excluded: chain L residue 27 SER Chi-restraints excluded: chain L residue 56 SER Chi-restraints excluded: chain L residue 96 VAL Chi-restraints excluded: chain L residue 122 THR Chi-restraints excluded: chain L residue 217 VAL Chi-restraints excluded: chain M residue 64 ILE Chi-restraints excluded: chain M residue 106 VAL Chi-restraints excluded: chain M residue 206 CYS Chi-restraints excluded: chain M residue 213 LEU Chi-restraints excluded: chain N residue 106 VAL Chi-restraints excluded: chain N residue 213 LEU Chi-restraints excluded: chain O residue 150 ASP Chi-restraints excluded: chain O residue 192 VAL Chi-restraints excluded: chain O residue 217 VAL Chi-restraints excluded: chain O residue 232 ASP Chi-restraints excluded: chain P residue 119 ASN Chi-restraints excluded: chain P residue 135 GLU Chi-restraints excluded: chain P residue 176 LEU Chi-restraints excluded: chain P residue 217 VAL Chi-restraints excluded: chain P residue 222 ASP Chi-restraints excluded: chain Q residue 57 ILE Chi-restraints excluded: chain Q residue 119 ASN Chi-restraints excluded: chain Q residue 140 ILE Chi-restraints excluded: chain Q residue 214 LYS Chi-restraints excluded: chain R residue 92 VAL Chi-restraints excluded: chain R residue 183 SER Chi-restraints excluded: chain R residue 208 SER Chi-restraints excluded: chain R residue 217 VAL Chi-restraints excluded: chain S residue 3 THR Chi-restraints excluded: chain S residue 47 SER Chi-restraints excluded: chain S residue 107 ASN Chi-restraints excluded: chain S residue 203 ASN Chi-restraints excluded: chain T residue 3 THR Chi-restraints excluded: chain T residue 32 MET Chi-restraints excluded: chain T residue 90 ASP Chi-restraints excluded: chain T residue 178 ASP Chi-restraints excluded: chain T residue 196 LEU Chi-restraints excluded: chain U residue 82 LEU Chi-restraints excluded: chain U residue 128 LEU Chi-restraints excluded: chain U residue 184 ILE Chi-restraints excluded: chain U residue 217 VAL Chi-restraints excluded: chain V residue 69 GLU Chi-restraints excluded: chain V residue 92 VAL Chi-restraints excluded: chain V residue 106 VAL Chi-restraints excluded: chain V residue 109 ASP Chi-restraints excluded: chain V residue 122 THR Chi-restraints excluded: chain V residue 183 SER Chi-restraints excluded: chain V residue 213 LEU Chi-restraints excluded: chain W residue 135 GLU Chi-restraints excluded: chain W residue 187 GLU Chi-restraints excluded: chain W residue 203 ASN Chi-restraints excluded: chain X residue 47 SER Chi-restraints excluded: chain X residue 86 THR Chi-restraints excluded: chain X residue 134 ILE Chi-restraints excluded: chain X residue 161 VAL Chi-restraints excluded: chain X residue 196 LEU Chi-restraints excluded: chain X residue 217 VAL Chi-restraints excluded: chain Z residue 96 VAL Chi-restraints excluded: chain Z residue 214 LYS Chi-restraints excluded: chain 0 residue 33 LEU Chi-restraints excluded: chain 0 residue 47 SER Chi-restraints excluded: chain 0 residue 96 VAL Chi-restraints excluded: chain 0 residue 106 VAL Chi-restraints excluded: chain 0 residue 109 ASP Chi-restraints excluded: chain 0 residue 193 ILE Chi-restraints excluded: chain 0 residue 203 ASN Chi-restraints excluded: chain 0 residue 217 VAL Chi-restraints excluded: chain 1 residue 3 THR Chi-restraints excluded: chain 1 residue 107 ASN Chi-restraints excluded: chain 1 residue 232 ASP Chi-restraints excluded: chain 2 residue 2 VAL Chi-restraints excluded: chain 2 residue 96 VAL Chi-restraints excluded: chain 2 residue 132 GLU Chi-restraints excluded: chain 2 residue 203 ASN Chi-restraints excluded: chain 3 residue 107 ASN Chi-restraints excluded: chain 3 residue 122 THR Chi-restraints excluded: chain 3 residue 184 ILE Chi-restraints excluded: chain 3 residue 213 LEU Chi-restraints excluded: chain 4 residue 32 MET Chi-restraints excluded: chain 4 residue 119 ASN Chi-restraints excluded: chain 4 residue 200 GLU Chi-restraints excluded: chain 4 residue 213 LEU Chi-restraints excluded: chain 6 residue 109 ASP Chi-restraints excluded: chain 6 residue 161 VAL Chi-restraints excluded: chain 6 residue 192 VAL Chi-restraints excluded: chain 6 residue 206 CYS Chi-restraints excluded: chain 6 residue 217 VAL Chi-restraints excluded: chain 6 residue 221 SER Chi-restraints excluded: chain 7 residue 26 LYS Chi-restraints excluded: chain 7 residue 176 LEU Chi-restraints excluded: chain 8 residue 217 VAL Chi-restraints excluded: chain 9 residue 93 GLN Chi-restraints excluded: chain 9 residue 106 VAL Chi-restraints excluded: chain 9 residue 120 TRP Chi-restraints excluded: chain 9 residue 217 VAL Chi-restraints excluded: chain a residue 3 THR Chi-restraints excluded: chain a residue 47 SER Chi-restraints excluded: chain a residue 107 ASN Chi-restraints excluded: chain a residue 119 ASN Chi-restraints excluded: chain a residue 196 LEU Chi-restraints excluded: chain b residue 2 VAL Chi-restraints excluded: chain b residue 7 MET Chi-restraints excluded: chain b residue 75 SER Chi-restraints excluded: chain b residue 103 ASN Chi-restraints excluded: chain b residue 196 LEU Chi-restraints excluded: chain c residue 3 THR Chi-restraints excluded: chain d residue 55 ASP Chi-restraints excluded: chain d residue 92 VAL Chi-restraints excluded: chain e residue 135 GLU Chi-restraints excluded: chain e residue 176 LEU Chi-restraints excluded: chain e residue 223 VAL Chi-restraints excluded: chain e residue 224 ILE Chi-restraints excluded: chain f residue 119 ASN Chi-restraints excluded: chain f residue 217 VAL Chi-restraints excluded: chain g residue 119 ASN Chi-restraints excluded: chain h residue 106 VAL Chi-restraints excluded: chain h residue 140 ILE Chi-restraints excluded: chain h residue 217 VAL Chi-restraints excluded: chain i residue 56 SER Chi-restraints excluded: chain i residue 61 HIS Chi-restraints excluded: chain i residue 96 VAL Chi-restraints excluded: chain i residue 119 ASN Chi-restraints excluded: chain i residue 128 LEU Chi-restraints excluded: chain i residue 221 SER Chi-restraints excluded: chain i residue 224 ILE Chi-restraints excluded: chain j residue 32 MET Chi-restraints excluded: chain j residue 114 LEU Chi-restraints excluded: chain j residue 231 CYS Chi-restraints excluded: chain k residue 147 LYS Chi-restraints excluded: chain k residue 196 LEU Chi-restraints excluded: chain k residue 206 CYS Chi-restraints excluded: chain k residue 223 VAL Chi-restraints excluded: chain l residue 32 MET Chi-restraints excluded: chain l residue 63 LEU Chi-restraints excluded: chain l residue 75 SER Chi-restraints excluded: chain l residue 107 ASN Chi-restraints excluded: chain l residue 119 ASN Chi-restraints excluded: chain l residue 234 ILE Chi-restraints excluded: chain m residue 74 SER Chi-restraints excluded: chain m residue 106 VAL Chi-restraints excluded: chain m residue 119 ASN Chi-restraints excluded: chain m residue 129 MET Chi-restraints excluded: chain m residue 213 LEU Chi-restraints excluded: chain n residue 32 MET Chi-restraints excluded: chain n residue 188 LYS Chi-restraints excluded: chain o residue 28 PHE Chi-restraints excluded: chain o residue 161 VAL Chi-restraints excluded: chain o residue 225 SER Chi-restraints excluded: chain o residue 232 ASP Chi-restraints excluded: chain p residue 56 SER Chi-restraints excluded: chain p residue 123 ILE Chi-restraints excluded: chain p residue 135 GLU Chi-restraints excluded: chain p residue 223 VAL Chi-restraints excluded: chain q residue 96 VAL Chi-restraints excluded: chain q residue 103 ASN Chi-restraints excluded: chain r residue 47 SER Chi-restraints excluded: chain r residue 167 GLU Chi-restraints excluded: chain r residue 226 GLU Chi-restraints excluded: chain s residue 50 MET Chi-restraints excluded: chain t residue 224 ILE Chi-restraints excluded: chain u residue 29 SER Chi-restraints excluded: chain u residue 122 THR Chi-restraints excluded: chain u residue 163 GLN Chi-restraints excluded: chain u residue 184 ILE Chi-restraints excluded: chain u residue 205 GLU Chi-restraints excluded: chain u residue 217 VAL Chi-restraints excluded: chain u residue 221 SER Chi-restraints excluded: chain v residue 89 ILE Chi-restraints excluded: chain v residue 106 VAL Chi-restraints excluded: chain w residue 135 GLU Chi-restraints excluded: chain w residue 231 CYS Chi-restraints excluded: chain x residue 31 LYS Chi-restraints excluded: chain x residue 47 SER Chi-restraints excluded: chain x residue 161 VAL Chi-restraints excluded: chain x residue 208 SER Chi-restraints excluded: chain x residue 232 ASP Chi-restraints excluded: chain y residue 200 GLU Chi-restraints excluded: chain y residue 203 ASN Chi-restraints excluded: chain z residue 96 VAL Chi-restraints excluded: chain z residue 123 ILE Chi-restraints excluded: chain z residue 141 CYS Chi-restraints excluded: chain z residue 205 GLU Chi-restraints excluded: chain AA residue 89 ILE Chi-restraints excluded: chain AA residue 96 VAL Chi-restraints excluded: chain AA residue 119 ASN Chi-restraints excluded: chain AA residue 172 PHE Chi-restraints excluded: chain AA residue 210 ILE Chi-restraints excluded: chain AA residue 217 VAL Chi-restraints excluded: chain AB residue 47 SER Chi-restraints excluded: chain AB residue 116 ILE Chi-restraints excluded: chain AB residue 203 ASN Chi-restraints excluded: chain AD residue 29 SER Chi-restraints excluded: chain AD residue 217 VAL Chi-restraints excluded: chain AE residue 27 SER Chi-restraints excluded: chain AE residue 32 MET Chi-restraints excluded: chain AE residue 56 SER Chi-restraints excluded: chain AE residue 107 ASN Chi-restraints excluded: chain AE residue 213 LEU Chi-restraints excluded: chain AF residue 114 LEU Chi-restraints excluded: chain AF residue 123 ILE Chi-restraints excluded: chain AF residue 135 GLU Chi-restraints excluded: chain AF residue 223 VAL Chi-restraints excluded: chain AF residue 231 CYS Chi-restraints excluded: chain AG residue 47 SER Chi-restraints excluded: chain AG residue 77 SER Chi-restraints excluded: chain AG residue 122 THR Chi-restraints excluded: chain AG residue 161 VAL Chi-restraints excluded: chain AG residue 206 CYS Chi-restraints excluded: chain AG residue 213 LEU Chi-restraints excluded: chain AG residue 217 VAL Chi-restraints excluded: chain AH residue 96 VAL Chi-restraints excluded: chain AH residue 200 GLU Chi-restraints excluded: chain AH residue 223 VAL Chi-restraints excluded: chain AI residue 113 LEU Chi-restraints excluded: chain AI residue 217 VAL Chi-restraints excluded: chain AJ residue 29 SER Chi-restraints excluded: chain AJ residue 82 LEU Chi-restraints excluded: chain AJ residue 111 ASP Chi-restraints excluded: chain AJ residue 158 PHE Chi-restraints excluded: chain AJ residue 165 SER Chi-restraints excluded: chain AJ residue 172 PHE Chi-restraints excluded: chain AJ residue 217 VAL Chi-restraints excluded: chain AK residue 32 MET Chi-restraints excluded: chain AK residue 96 VAL Chi-restraints excluded: chain AK residue 160 THR Chi-restraints excluded: chain AK residue 228 VAL Chi-restraints excluded: chain AL residue 2 VAL Chi-restraints excluded: chain AL residue 109 ASP Chi-restraints excluded: chain AM residue 56 SER Chi-restraints excluded: chain AM residue 107 ASN Chi-restraints excluded: chain AM residue 232 ASP Chi-restraints excluded: chain AN residue 32 MET Chi-restraints excluded: chain AN residue 57 ILE Chi-restraints excluded: chain AN residue 213 LEU Chi-restraints excluded: chain AN residue 221 SER Chi-restraints excluded: chain AO residue 108 ILE Chi-restraints excluded: chain AO residue 178 ASP Chi-restraints excluded: chain AO residue 196 LEU Chi-restraints excluded: chain AO residue 206 CYS Chi-restraints excluded: chain AP residue 29 SER Chi-restraints excluded: chain AP residue 96 VAL Chi-restraints excluded: chain AP residue 119 ASN Chi-restraints excluded: chain AP residue 150 ASP Chi-restraints excluded: chain AP residue 161 VAL Chi-restraints excluded: chain AP residue 217 VAL Chi-restraints excluded: chain AQ residue 95 GLN Chi-restraints excluded: chain AQ residue 96 VAL Chi-restraints excluded: chain AQ residue 119 ASN Chi-restraints excluded: chain AQ residue 159 ASN Chi-restraints excluded: chain AQ residue 176 LEU Chi-restraints excluded: chain AQ residue 223 VAL Chi-restraints excluded: chain AR residue 96 VAL Chi-restraints excluded: chain AR residue 161 VAL Chi-restraints excluded: chain AR residue 217 VAL Chi-restraints excluded: chain AS residue 96 VAL Chi-restraints excluded: chain AS residue 103 ASN Chi-restraints excluded: chain AS residue 123 ILE Chi-restraints excluded: chain AS residue 150 ASP Chi-restraints excluded: chain AT residue 114 LEU Chi-restraints excluded: chain AT residue 160 THR Chi-restraints excluded: chain AT residue 181 GLN Chi-restraints excluded: chain AT residue 200 GLU Chi-restraints excluded: chain AT residue 223 VAL Chi-restraints excluded: chain AU residue 96 VAL Chi-restraints excluded: chain AU residue 114 LEU Chi-restraints excluded: chain AU residue 160 THR Chi-restraints excluded: chain AV residue 32 MET Chi-restraints excluded: chain AV residue 57 ILE Chi-restraints excluded: chain AV residue 234 ILE Chi-restraints excluded: chain AW residue 69 GLU Chi-restraints excluded: chain AW residue 74 SER Chi-restraints excluded: chain AW residue 103 ASN Chi-restraints excluded: chain AW residue 119 ASN Chi-restraints excluded: chain AW residue 128 LEU Chi-restraints excluded: chain AW residue 206 CYS Chi-restraints excluded: chain AW residue 213 LEU Chi-restraints excluded: chain AW residue 221 SER Chi-restraints excluded: chain AX residue 74 SER Chi-restraints excluded: chain AX residue 114 LEU Chi-restraints excluded: chain AX residue 128 LEU Chi-restraints excluded: chain AX residue 160 THR Chi-restraints excluded: chain AX residue 163 GLN Chi-restraints excluded: chain AY residue 96 VAL Chi-restraints excluded: chain AY residue 119 ASN Chi-restraints excluded: chain AY residue 150 ASP Chi-restraints excluded: chain AY residue 161 VAL Chi-restraints excluded: chain AY residue 217 VAL Chi-restraints excluded: chain AY residue 232 ASP Chi-restraints excluded: chain AZ residue 103 ASN Chi-restraints excluded: chain AZ residue 119 ASN Chi-restraints excluded: chain AZ residue 223 VAL Chi-restraints excluded: chain A0 residue 103 ASN Chi-restraints excluded: chain A0 residue 140 ILE Chi-restraints excluded: chain A0 residue 167 GLU Chi-restraints excluded: chain A0 residue 211 LYS Chi-restraints excluded: chain A0 residue 217 VAL Chi-restraints excluded: chain A1 residue 75 SER Chi-restraints excluded: chain A1 residue 92 VAL Chi-restraints excluded: chain A1 residue 93 GLN Chi-restraints excluded: chain A1 residue 103 ASN Chi-restraints excluded: chain A1 residue 122 THR Chi-restraints excluded: chain A1 residue 161 VAL Chi-restraints excluded: chain A1 residue 187 GLU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1970 random chunks: chunk 640 optimal weight: 3.9990 chunk 1714 optimal weight: 1.9990 chunk 376 optimal weight: 9.9990 chunk 1117 optimal weight: 3.9990 chunk 470 optimal weight: 0.9980 chunk 1906 optimal weight: 3.9990 chunk 1582 optimal weight: 2.9990 chunk 882 optimal weight: 1.9990 chunk 158 optimal weight: 0.9990 chunk 630 optimal weight: 4.9990 chunk 1000 optimal weight: 0.5980 overall best weight: 1.3186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 93 GLN F 46 ASN ** H 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 103 ASN M 112 GLN ** N 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 99 ASN ** P 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 163 GLN S 42 GLN ** S 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 119 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 207 GLN V 125 GLN ** W 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 93 GLN Z 149 GLN ** 0 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 207 GLN 5 119 ASN ** 5 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 61 HIS ** 6 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 119 ASN ** 9 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 159 ASN a 93 GLN ** a 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 93 GLN b 119 ASN c 119 ASN d 95 GLN e 42 GLN e 149 GLN h 46 ASN i 42 GLN ** i 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 126 GLN n 46 ASN ** n 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 159 ASN s 42 GLN ** s 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 130 GLN u 207 GLN ** w 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 118 GLN y 149 GLN y 159 ASN ** z 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** z 149 GLN AA 159 ASN ** AA 207 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 119 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 203 ASN AD 130 GLN ** AD 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 125 GLN ** AE 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AF 163 GLN AF 201 ASN AF 203 ASN AG 119 ASN AH 95 GLN AH 118 GLN ** AH 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 46 ASN ** AJ 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AJ 119 ASN ** AJ 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AM 119 ASN AN 95 GLN ** AN 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AP 159 ASN AQ 46 ASN AQ 159 ASN AS 61 HIS ** AS 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AX 149 GLN AX 163 GLN AZ 93 GLN ** AZ 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A0 159 ASN A1 207 GLN Total number of N/Q/H flips: 58 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8174 moved from start: 1.0858 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.091 159190 Z= 0.219 Angle : 0.590 13.433 215450 Z= 0.302 Chirality : 0.043 0.222 23340 Planarity : 0.005 0.059 28100 Dihedral : 3.886 30.442 21338 Min Nonbonded Distance : 2.147 Molprobity Statistics. All-atom Clashscore : 8.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.96 % Favored : 97.04 % Rotamer: Outliers : 3.13 % Allowed : 21.37 % Favored : 75.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.44 % 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: -0.83 (0.06), residues: 19500 helix: 0.28 (0.05), residues: 12490 sheet: -0.01 (0.21), residues: 650 loop : -2.24 (0.07), residues: 6360 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.037 0.001 TRPA1 120 HIS 0.021 0.000 HIS i 61 PHE 0.021 0.001 PHEAA 172 TYR 0.039 0.001 TYR Z 199 ARG 0.013 0.001 ARG n 98 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 39000 Ramachandran restraints generated. 19500 Oldfield, 0 Emsley, 19500 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 39000 Ramachandran restraints generated. 19500 Oldfield, 0 Emsley, 19500 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4433 residues out of total 16940 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 528 poor density : 3905 time to evaluate : 13.184 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: A 197 MET cc_start: 0.8401 (mmt) cc_final: 0.7939 (mmt) REVERT: A 199 TYR cc_start: 0.8950 (t80) cc_final: 0.8577 (t80) REVERT: B 35 ASP cc_start: 0.8236 (p0) cc_final: 0.8011 (p0) REVERT: B 118 GLN cc_start: 0.8480 (tp40) cc_final: 0.8162 (tp-100) REVERT: C 55 ASP cc_start: 0.8564 (t0) cc_final: 0.8154 (t0) REVERT: C 111 ASP cc_start: 0.8092 (m-30) cc_final: 0.7709 (t0) REVERT: D 51 ARG cc_start: 0.8488 (mmm160) cc_final: 0.8152 (tpp80) REVERT: D 135 GLU cc_start: 0.8197 (OUTLIER) cc_final: 0.7614 (mp0) REVERT: E 55 ASP cc_start: 0.8163 (m-30) cc_final: 0.7745 (m-30) REVERT: E 109 ASP cc_start: 0.8011 (p0) cc_final: 0.7704 (p0) REVERT: E 135 GLU cc_start: 0.7664 (OUTLIER) cc_final: 0.7008 (mp0) REVERT: E 176 LEU cc_start: 0.9044 (mp) cc_final: 0.8828 (mt) REVERT: F 186 ASP cc_start: 0.7280 (t0) cc_final: 0.6981 (t0) REVERT: G 90 ASP cc_start: 0.8705 (t0) cc_final: 0.8379 (t0) REVERT: G 97 ARG cc_start: 0.8501 (mtm110) cc_final: 0.8109 (ttp-110) REVERT: G 135 GLU cc_start: 0.7744 (OUTLIER) cc_final: 0.7480 (mp0) REVERT: H 32 MET cc_start: 0.7990 (tpp) cc_final: 0.7685 (tpp) REVERT: H 111 ASP cc_start: 0.7897 (m-30) cc_final: 0.7538 (t0) REVERT: H 224 ILE cc_start: 0.8977 (mt) cc_final: 0.8599 (mm) REVERT: I 98 ARG cc_start: 0.7998 (mtm-85) cc_final: 0.7698 (mtm110) REVERT: J 195 GLU cc_start: 0.8230 (mt-10) cc_final: 0.8009 (mt-10) REVERT: J 199 TYR cc_start: 0.8776 (t80) cc_final: 0.8191 (t80) REVERT: K 94 GLU cc_start: 0.7320 (tm-30) cc_final: 0.7102 (tm-30) REVERT: K 97 ARG cc_start: 0.7705 (ttm-80) cc_final: 0.7318 (ttm170) REVERT: K 226 GLU cc_start: 0.8117 (mp0) cc_final: 0.7779 (mp0) REVERT: L 24 ARG cc_start: 0.7473 (ptp-170) cc_final: 0.7260 (mtt-85) REVERT: L 32 MET cc_start: 0.8487 (ttt) cc_final: 0.8269 (ttp) REVERT: L 55 ASP cc_start: 0.8315 (t0) cc_final: 0.7827 (t0) REVERT: L 118 GLN cc_start: 0.7794 (mp10) cc_final: 0.7542 (mp10) REVERT: L 182 LYS cc_start: 0.7944 (ttpp) cc_final: 0.7707 (ttmm) REVERT: L 196 LEU cc_start: 0.8589 (tp) cc_final: 0.8269 (tp) REVERT: L 226 GLU cc_start: 0.7935 (mp0) cc_final: 0.7267 (mp0) REVERT: M 94 GLU cc_start: 0.7890 (tm-30) cc_final: 0.7591 (tm-30) REVERT: M 112 GLN cc_start: 0.8942 (OUTLIER) cc_final: 0.8621 (tt0) REVERT: N 55 ASP cc_start: 0.7933 (m-30) cc_final: 0.7683 (m-30) REVERT: N 93 GLN cc_start: 0.8402 (mm-40) cc_final: 0.8124 (mt0) REVERT: O 99 ASN cc_start: 0.7842 (OUTLIER) cc_final: 0.7516 (t0) REVERT: O 150 ASP cc_start: 0.6958 (OUTLIER) cc_final: 0.6696 (t0) REVERT: O 232 ASP cc_start: 0.8919 (OUTLIER) cc_final: 0.8693 (t0) REVERT: P 90 ASP cc_start: 0.8767 (t0) cc_final: 0.8309 (t0) REVERT: P 135 GLU cc_start: 0.7563 (OUTLIER) cc_final: 0.7207 (mp0) REVERT: Q 132 GLU cc_start: 0.8084 (tp30) cc_final: 0.7697 (tp30) REVERT: Q 200 GLU cc_start: 0.7800 (OUTLIER) cc_final: 0.7440 (mp0) REVERT: Q 213 LEU cc_start: 0.8909 (pt) cc_final: 0.8574 (pp) REVERT: R 51 ARG cc_start: 0.8412 (mtp85) cc_final: 0.7959 (mtp85) REVERT: R 55 ASP cc_start: 0.8761 (m-30) cc_final: 0.8262 (m-30) REVERT: R 69 GLU cc_start: 0.8222 (tp30) cc_final: 0.7775 (tp30) REVERT: R 98 ARG cc_start: 0.8323 (ttm110) cc_final: 0.8049 (ttm-80) REVERT: R 132 GLU cc_start: 0.7667 (tp30) cc_final: 0.7438 (tp30) REVERT: R 232 ASP cc_start: 0.8734 (t70) cc_final: 0.8254 (t0) REVERT: S 94 GLU cc_start: 0.7132 (tm-30) cc_final: 0.6929 (tm-30) REVERT: S 98 ARG cc_start: 0.8195 (mtp180) cc_final: 0.7793 (mtm-85) REVERT: S 196 LEU cc_start: 0.9204 (tp) cc_final: 0.8541 (tp) REVERT: S 203 ASN cc_start: 0.7631 (OUTLIER) cc_final: 0.7422 (p0) REVERT: T 26 LYS cc_start: 0.7964 (tppt) cc_final: 0.7705 (tppt) REVERT: T 35 ASP cc_start: 0.8165 (p0) cc_final: 0.7792 (p0) REVERT: T 94 GLU cc_start: 0.7124 (tm-30) cc_final: 0.6513 (tm-30) REVERT: T 97 ARG cc_start: 0.7119 (ttm-80) cc_final: 0.6913 (ttp-110) REVERT: U 82 LEU cc_start: 0.8970 (OUTLIER) cc_final: 0.8653 (mp) REVERT: U 100 ARG cc_start: 0.8238 (tpp80) cc_final: 0.7965 (mtm180) REVERT: U 197 MET cc_start: 0.7775 (mmm) cc_final: 0.7431 (mpp) REVERT: U 200 GLU cc_start: 0.8565 (mp0) cc_final: 0.8338 (mp0) REVERT: U 203 ASN cc_start: 0.7792 (m-40) cc_final: 0.7519 (p0) REVERT: U 205 GLU cc_start: 0.8641 (mp0) cc_final: 0.8371 (mp0) REVERT: V 128 LEU cc_start: 0.8870 (tp) cc_final: 0.8570 (mt) REVERT: V 135 GLU cc_start: 0.8182 (mp0) cc_final: 0.7678 (mp0) REVERT: V 167 GLU cc_start: 0.8212 (tm-30) cc_final: 0.7994 (tm-30) REVERT: W 166 LYS cc_start: 0.8282 (mtmt) cc_final: 0.7955 (ptpp) REVERT: W 213 LEU cc_start: 0.9226 (OUTLIER) cc_final: 0.8948 (tt) REVERT: W 226 GLU cc_start: 0.8530 (mp0) cc_final: 0.8289 (mp0) REVERT: X 90 ASP cc_start: 0.8636 (t70) cc_final: 0.8301 (t0) REVERT: Y 196 LEU cc_start: 0.9211 (OUTLIER) cc_final: 0.8756 (tp) REVERT: Z 36 MET cc_start: 0.9123 (mmm) cc_final: 0.8896 (mmm) REVERT: Z 89 ILE cc_start: 0.8273 (mm) cc_final: 0.8044 (mm) REVERT: Z 94 GLU cc_start: 0.7700 (tp30) cc_final: 0.7461 (tp30) REVERT: Z 135 GLU cc_start: 0.8057 (mt-10) cc_final: 0.7849 (mp0) REVERT: Z 188 LYS cc_start: 0.8379 (mmtm) cc_final: 0.8034 (mmtt) REVERT: Z 222 ASP cc_start: 0.7561 (t70) cc_final: 0.7124 (t70) REVERT: Z 226 GLU cc_start: 0.8745 (mp0) cc_final: 0.8265 (mp0) REVERT: 0 46 ASN cc_start: 0.8885 (m-40) cc_final: 0.8534 (m-40) REVERT: 0 55 ASP cc_start: 0.8672 (m-30) cc_final: 0.8297 (m-30) REVERT: 0 205 GLU cc_start: 0.8357 (mp0) cc_final: 0.8140 (mp0) REVERT: 1 100 ARG cc_start: 0.7690 (tpp80) cc_final: 0.7163 (mtm-85) REVERT: 1 150 ASP cc_start: 0.7265 (m-30) cc_final: 0.7053 (m-30) REVERT: 1 187 GLU cc_start: 0.6876 (OUTLIER) cc_final: 0.6490 (mp0) REVERT: 2 26 LYS cc_start: 0.8457 (mtpp) cc_final: 0.8209 (ttmm) REVERT: 2 167 GLU cc_start: 0.8923 (tm-30) cc_final: 0.8607 (tm-30) REVERT: 3 167 GLU cc_start: 0.7855 (tm-30) cc_final: 0.7142 (tm-30) REVERT: 3 226 GLU cc_start: 0.8400 (mp0) cc_final: 0.7911 (mp0) REVERT: 4 93 GLN cc_start: 0.7814 (mm110) cc_final: 0.7550 (mm-40) REVERT: 4 187 GLU cc_start: 0.7457 (pm20) cc_final: 0.7256 (pm20) REVERT: 4 200 GLU cc_start: 0.7989 (OUTLIER) cc_final: 0.7704 (mp0) REVERT: 4 226 GLU cc_start: 0.8047 (mp0) cc_final: 0.7702 (mp0) REVERT: 5 135 GLU cc_start: 0.7874 (OUTLIER) cc_final: 0.7624 (mp0) REVERT: 5 166 LYS cc_start: 0.8276 (pttt) cc_final: 0.8039 (ptpp) REVERT: 6 93 GLN cc_start: 0.8190 (tt0) cc_final: 0.7841 (tp40) REVERT: 6 119 ASN cc_start: 0.7267 (m-40) cc_final: 0.6907 (t0) REVERT: 6 205 GLU cc_start: 0.8425 (mp0) cc_final: 0.8141 (mp0) REVERT: 7 26 LYS cc_start: 0.7838 (OUTLIER) cc_final: 0.7430 (ttpp) REVERT: 8 94 GLU cc_start: 0.7721 (tm-30) cc_final: 0.7176 (tp30) REVERT: 9 98 ARG cc_start: 0.7613 (ttm-80) cc_final: 0.7071 (mtm110) REVERT: 9 206 CYS cc_start: 0.6637 (m) cc_final: 0.6178 (m) REVERT: a 196 LEU cc_start: 0.8836 (OUTLIER) cc_final: 0.8627 (tp) REVERT: b 50 MET cc_start: 0.9179 (mmm) cc_final: 0.8930 (mmm) REVERT: b 226 GLU cc_start: 0.8030 (mp0) cc_final: 0.7612 (mp0) REVERT: c 55 ASP cc_start: 0.8620 (t0) cc_final: 0.8146 (t0) REVERT: c 195 GLU cc_start: 0.7744 (mp0) cc_final: 0.7523 (mp0) REVERT: c 211 LYS cc_start: 0.8727 (tttp) cc_final: 0.8455 (ttmt) REVERT: c 226 GLU cc_start: 0.8313 (mp0) cc_final: 0.7825 (mp0) REVERT: d 211 LYS cc_start: 0.8917 (tptm) cc_final: 0.8603 (tttm) REVERT: e 109 ASP cc_start: 0.8080 (p0) cc_final: 0.7484 (p0) REVERT: e 135 GLU cc_start: 0.7865 (OUTLIER) cc_final: 0.7433 (mp0) REVERT: e 166 LYS cc_start: 0.8782 (ptpt) cc_final: 0.8564 (ptpp) REVERT: e 226 GLU cc_start: 0.8510 (mm-30) cc_final: 0.8271 (mp0) REVERT: f 109 ASP cc_start: 0.7975 (OUTLIER) cc_final: 0.7656 (p0) REVERT: f 111 ASP cc_start: 0.7920 (p0) cc_final: 0.7603 (p0) REVERT: i 55 ASP cc_start: 0.8718 (m-30) cc_final: 0.8362 (m-30) REVERT: i 138 ARG cc_start: 0.8221 (mtm110) cc_final: 0.7877 (mtm-85) REVERT: i 166 LYS cc_start: 0.8909 (mmtt) cc_final: 0.8562 (mmtm) REVERT: j 90 ASP cc_start: 0.8356 (t0) cc_final: 0.7829 (t0) REVERT: k 34 LYS cc_start: 0.8833 (tttt) cc_final: 0.8555 (ttmt) REVERT: k 89 ILE cc_start: 0.8736 (mm) cc_final: 0.8406 (mt) REVERT: k 94 GLU cc_start: 0.7266 (tm-30) cc_final: 0.6983 (tm-30) REVERT: k 167 GLU cc_start: 0.8450 (tt0) cc_final: 0.8204 (tt0) REVERT: k 226 GLU cc_start: 0.8180 (mp0) cc_final: 0.7395 (mp0) REVERT: l 195 GLU cc_start: 0.7445 (pm20) cc_final: 0.7237 (pm20) REVERT: l 226 GLU cc_start: 0.7831 (mp0) cc_final: 0.7486 (mp0) REVERT: m 69 GLU cc_start: 0.8598 (mm-30) cc_final: 0.8366 (mm-30) REVERT: m 129 MET cc_start: 0.8060 (OUTLIER) cc_final: 0.7807 (ttm) REVERT: m 226 GLU cc_start: 0.8017 (mp0) cc_final: 0.7638 (mp0) REVERT: m 227 TYR cc_start: 0.8848 (m-10) cc_final: 0.8609 (m-10) REVERT: n 70 ILE cc_start: 0.9328 (mm) cc_final: 0.9109 (mt) REVERT: n 129 MET cc_start: 0.7059 (mmp) cc_final: 0.6609 (mmt) REVERT: n 163 GLN cc_start: 0.8499 (tt0) cc_final: 0.8073 (tt0) REVERT: n 188 LYS cc_start: 0.8387 (OUTLIER) cc_final: 0.8134 (ptmm) REVERT: o 132 GLU cc_start: 0.7880 (tp30) cc_final: 0.7664 (tp30) REVERT: o 197 MET cc_start: 0.8429 (mmm) cc_final: 0.8177 (mmm) REVERT: p 35 ASP cc_start: 0.7937 (m-30) cc_final: 0.7487 (m-30) REVERT: p 69 GLU cc_start: 0.8148 (tt0) cc_final: 0.7851 (tt0) REVERT: p 97 ARG cc_start: 0.7773 (mtp180) cc_final: 0.7510 (mtm-85) REVERT: p 178 ASP cc_start: 0.8119 (OUTLIER) cc_final: 0.7802 (t0) REVERT: p 196 LEU cc_start: 0.8494 (tt) cc_final: 0.8124 (tp) REVERT: p 213 LEU cc_start: 0.8452 (OUTLIER) cc_final: 0.8031 (pp) REVERT: p 222 ASP cc_start: 0.7369 (p0) cc_final: 0.7049 (p0) REVERT: p 226 GLU cc_start: 0.8574 (mp0) cc_final: 0.8104 (mp0) REVERT: q 122 THR cc_start: 0.6080 (m) cc_final: 0.5602 (p) REVERT: q 162 ARG cc_start: 0.8329 (ptm160) cc_final: 0.8071 (ptp-110) REVERT: q 226 GLU cc_start: 0.8385 (mp0) cc_final: 0.8086 (mp0) REVERT: r 69 GLU cc_start: 0.8036 (tp30) cc_final: 0.7720 (tp30) REVERT: r 120 TRP cc_start: 0.6276 (m100) cc_final: 0.5990 (m100) REVERT: r 132 GLU cc_start: 0.8251 (tp30) cc_final: 0.7845 (tp30) REVERT: r 158 PHE cc_start: 0.8724 (OUTLIER) cc_final: 0.8347 (t80) REVERT: s 50 MET cc_start: 0.9125 (OUTLIER) cc_final: 0.8845 (mmm) REVERT: s 98 ARG cc_start: 0.7719 (ttp-110) cc_final: 0.7201 (ttp-110) REVERT: s 129 MET cc_start: 0.8247 (mmm) cc_final: 0.7657 (mtt) REVERT: t 94 GLU cc_start: 0.7257 (tm-30) cc_final: 0.6984 (tm-30) REVERT: t 176 LEU cc_start: 0.8743 (tp) cc_final: 0.8453 (mt) REVERT: t 226 GLU cc_start: 0.8112 (mp0) cc_final: 0.7615 (mp0) REVERT: u 55 ASP cc_start: 0.8708 (t0) cc_final: 0.8168 (t0) REVERT: v 97 ARG cc_start: 0.7551 (tpp80) cc_final: 0.7320 (ttm170) REVERT: v 103 ASN cc_start: 0.7544 (t0) cc_final: 0.7235 (p0) REVERT: v 128 LEU cc_start: 0.8931 (tp) cc_final: 0.8624 (mt) REVERT: v 167 GLU cc_start: 0.8409 (tm-30) cc_final: 0.7735 (tm-30) REVERT: w 69 GLU cc_start: 0.8353 (tt0) cc_final: 0.8065 (tt0) REVERT: w 163 GLN cc_start: 0.8378 (tt0) cc_final: 0.8073 (tt0) REVERT: w 203 ASN cc_start: 0.7505 (m-40) cc_final: 0.7206 (m-40) REVERT: w 222 ASP cc_start: 0.7022 (t0) cc_final: 0.6442 (p0) REVERT: x 35 ASP cc_start: 0.7921 (m-30) cc_final: 0.7656 (m-30) REVERT: x 205 GLU cc_start: 0.7810 (mp0) cc_final: 0.7537 (mp0) REVERT: x 226 GLU cc_start: 0.7939 (mm-30) cc_final: 0.7604 (mm-30) REVERT: y 55 ASP cc_start: 0.8142 (m-30) cc_final: 0.7915 (m-30) REVERT: y 167 GLU cc_start: 0.7942 (tp30) cc_final: 0.7513 (tp30) REVERT: y 196 LEU cc_start: 0.7926 (tt) cc_final: 0.7419 (mm) REVERT: z 51 ARG cc_start: 0.8068 (mmm160) cc_final: 0.7834 (mmm160) REVERT: z 124 SER cc_start: 0.7349 (m) cc_final: 0.7001 (p) REVERT: z 226 GLU cc_start: 0.8435 (mp0) cc_final: 0.7985 (mp0) REVERT: AA 93 GLN cc_start: 0.8463 (tm-30) cc_final: 0.7775 (pt0) REVERT: AA 195 GLU cc_start: 0.8216 (pp20) cc_final: 0.7819 (pt0) REVERT: AB 98 ARG cc_start: 0.7811 (ptp90) cc_final: 0.7398 (ptp90) REVERT: AB 129 MET cc_start: 0.8138 (mmm) cc_final: 0.7787 (mtt) REVERT: AB 199 TYR cc_start: 0.7744 (t80) cc_final: 0.6928 (t80) REVERT: AC 93 GLN cc_start: 0.7660 (mm110) cc_final: 0.7350 (mt0) REVERT: AC 149 GLN cc_start: 0.6722 (tm130) cc_final: 0.6509 (tm130) REVERT: AC 167 GLU cc_start: 0.8608 (tm-30) cc_final: 0.8130 (tm-30) REVERT: AC 222 ASP cc_start: 0.7271 (m-30) cc_final: 0.7062 (m-30) REVERT: AC 226 GLU cc_start: 0.8464 (mp0) cc_final: 0.8158 (mp0) REVERT: AD 55 ASP cc_start: 0.8648 (t0) cc_final: 0.8133 (t0) REVERT: AD 90 ASP cc_start: 0.8265 (t0) cc_final: 0.7923 (t0) REVERT: AE 38 GLU cc_start: 0.7505 (tp30) cc_final: 0.7271 (tp30) REVERT: AE 50 MET cc_start: 0.8731 (tpp) cc_final: 0.8285 (tpp) REVERT: AE 51 ARG cc_start: 0.8344 (tpp80) cc_final: 0.8085 (mmm160) REVERT: AF 114 LEU cc_start: 0.9160 (OUTLIER) cc_final: 0.8894 (tt) REVERT: AF 178 ASP cc_start: 0.7834 (t0) cc_final: 0.7569 (t0) REVERT: AG 55 ASP cc_start: 0.8159 (m-30) cc_final: 0.7914 (m-30) REVERT: AG 178 ASP cc_start: 0.8002 (t70) cc_final: 0.7637 (t70) REVERT: AH 136 GLN cc_start: 0.8665 (mt0) cc_final: 0.8008 (mt0) REVERT: AH 196 LEU cc_start: 0.8734 (tt) cc_final: 0.7856 (mm) REVERT: AH 200 GLU cc_start: 0.7567 (OUTLIER) cc_final: 0.7287 (mp0) REVERT: AH 226 GLU cc_start: 0.8522 (mp0) cc_final: 0.8083 (mp0) REVERT: AI 98 ARG cc_start: 0.7638 (ttp80) cc_final: 0.7113 (ttp80) REVERT: AI 146 GLU cc_start: 0.8065 (tt0) cc_final: 0.7865 (tt0) REVERT: AI 159 ASN cc_start: 0.7025 (t0) cc_final: 0.6610 (t0) REVERT: AI 226 GLU cc_start: 0.8496 (mp0) cc_final: 0.8120 (mp0) REVERT: AJ 159 ASN cc_start: 0.8656 (t0) cc_final: 0.8448 (t0) REVERT: AJ 224 ILE cc_start: 0.8263 (mm) cc_final: 0.7966 (mm) REVERT: AL 226 GLU cc_start: 0.8218 (mp0) cc_final: 0.7761 (mp0) REVERT: AM 29 SER cc_start: 0.8797 (OUTLIER) cc_final: 0.8538 (p) REVERT: AM 55 ASP cc_start: 0.8428 (t0) cc_final: 0.7923 (t0) REVERT: AM 93 GLN cc_start: 0.7676 (mm-40) cc_final: 0.7225 (mt0) REVERT: AM 94 GLU cc_start: 0.7502 (tp30) cc_final: 0.7124 (tp30) REVERT: AM 107 ASN cc_start: 0.7519 (OUTLIER) cc_final: 0.6859 (p0) REVERT: AM 216 LYS cc_start: 0.7559 (mmtm) cc_final: 0.7259 (mmtm) REVERT: AM 226 GLU cc_start: 0.7911 (mp0) cc_final: 0.7337 (mp0) REVERT: AN 90 ASP cc_start: 0.8499 (t0) cc_final: 0.8187 (t0) REVERT: AN 135 GLU cc_start: 0.7858 (mm-30) cc_final: 0.7518 (mp0) REVERT: AN 162 ARG cc_start: 0.8842 (mmm-85) cc_final: 0.8537 (mtp85) REVERT: AO 123 ILE cc_start: 0.8378 (mp) cc_final: 0.8174 (mp) REVERT: AQ 90 ASP cc_start: 0.8810 (t70) cc_final: 0.8479 (t0) REVERT: AQ 94 GLU cc_start: 0.8021 (tp30) cc_final: 0.7657 (tm-30) REVERT: AQ 138 ARG cc_start: 0.7870 (ttm-80) cc_final: 0.7598 (ttm170) REVERT: AQ 200 GLU cc_start: 0.8124 (mp0) cc_final: 0.7865 (mp0) REVERT: AS 61 HIS cc_start: 0.7944 (OUTLIER) cc_final: 0.7486 (m90) REVERT: AS 129 MET cc_start: 0.7250 (mmm) cc_final: 0.6731 (tpp) REVERT: AT 52 THR cc_start: 0.9426 (t) cc_final: 0.9219 (m) REVERT: AT 90 ASP cc_start: 0.8385 (t0) cc_final: 0.8171 (t0) REVERT: AT 150 ASP cc_start: 0.7993 (m-30) cc_final: 0.7602 (m-30) REVERT: AU 89 ILE cc_start: 0.8821 (mm) cc_final: 0.8471 (mt) REVERT: AU 112 GLN cc_start: 0.9098 (OUTLIER) cc_final: 0.8797 (tp40) REVERT: AV 94 GLU cc_start: 0.7383 (tp30) cc_final: 0.7093 (tp30) REVERT: AV 226 GLU cc_start: 0.8303 (mm-30) cc_final: 0.7727 (mp0) REVERT: AW 97 ARG cc_start: 0.7535 (tpp80) cc_final: 0.7316 (ttm170) REVERT: AW 135 GLU cc_start: 0.7911 (mm-30) cc_final: 0.7510 (mp0) REVERT: AX 111 ASP cc_start: 0.7215 (p0) cc_final: 0.6942 (p0) REVERT: AY 150 ASP cc_start: 0.7330 (OUTLIER) cc_final: 0.6918 (t0) REVERT: AY 178 ASP cc_start: 0.7642 (t70) cc_final: 0.7358 (t70) REVERT: AY 205 GLU cc_start: 0.8463 (mp0) cc_final: 0.8216 (mp0) REVERT: AZ 111 ASP cc_start: 0.8425 (t0) cc_final: 0.8117 (t0) REVERT: A0 32 MET cc_start: 0.7926 (tpp) cc_final: 0.7641 (tpp) REVERT: A0 42 GLN cc_start: 0.8608 (OUTLIER) cc_final: 0.8313 (mt0) REVERT: A0 66 TYR cc_start: 0.9111 (t80) cc_final: 0.8806 (t80) REVERT: A0 98 ARG cc_start: 0.7734 (OUTLIER) cc_final: 0.7473 (mtm180) REVERT: A0 146 GLU cc_start: 0.8131 (tt0) cc_final: 0.7892 (tt0) REVERT: A0 163 GLN cc_start: 0.8688 (OUTLIER) cc_final: 0.8334 (tt0) REVERT: A0 199 TYR cc_start: 0.8306 (t80) cc_final: 0.8101 (t80) REVERT: A0 226 GLU cc_start: 0.8342 (mp0) cc_final: 0.8022 (mp0) REVERT: A1 51 ARG cc_start: 0.8392 (mmm160) cc_final: 0.7977 (mmm160) outliers start: 528 outliers final: 336 residues processed: 4220 average time/residue: 1.3279 time to fit residues: 9969.2135 Evaluate side-chains 3919 residues out of total 16940 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 372 poor density : 3547 time to evaluate : 12.975 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 77 SER Chi-restraints excluded: chain A residue 160 THR Chi-restraints excluded: chain A residue 178 ASP Chi-restraints excluded: chain A residue 228 VAL Chi-restraints excluded: chain B residue 75 SER Chi-restraints excluded: chain B residue 107 ASN Chi-restraints excluded: chain B residue 210 ILE Chi-restraints excluded: chain C residue 24 ARG Chi-restraints excluded: chain C residue 195 GLU Chi-restraints excluded: chain D residue 119 ASN Chi-restraints excluded: chain D residue 122 THR Chi-restraints excluded: chain D residue 135 GLU Chi-restraints excluded: chain E residue 69 GLU Chi-restraints excluded: chain E residue 119 ASN Chi-restraints excluded: chain E residue 135 GLU Chi-restraints excluded: chain F residue 57 ILE Chi-restraints excluded: chain F residue 119 ASN Chi-restraints excluded: chain F residue 217 VAL Chi-restraints excluded: chain G residue 119 ASN Chi-restraints excluded: chain G residue 135 GLU Chi-restraints excluded: chain G residue 222 ASP Chi-restraints excluded: chain H residue 38 GLU Chi-restraints excluded: chain H residue 103 ASN Chi-restraints excluded: chain H residue 119 ASN Chi-restraints excluded: chain H residue 140 ILE Chi-restraints excluded: chain H residue 217 VAL Chi-restraints excluded: chain I residue 183 SER Chi-restraints excluded: chain J residue 93 GLN Chi-restraints excluded: chain J residue 160 THR Chi-restraints excluded: chain J residue 232 ASP Chi-restraints excluded: chain K residue 3 THR Chi-restraints excluded: chain K residue 32 MET Chi-restraints excluded: chain K residue 57 ILE Chi-restraints excluded: chain K residue 96 VAL Chi-restraints excluded: chain K residue 159 ASN Chi-restraints excluded: chain K residue 160 THR Chi-restraints excluded: chain K residue 196 LEU Chi-restraints excluded: chain K residue 210 ILE Chi-restraints excluded: chain L residue 2 VAL Chi-restraints excluded: chain L residue 27 SER Chi-restraints excluded: chain L residue 56 SER Chi-restraints excluded: chain L residue 106 VAL Chi-restraints excluded: chain L residue 119 ASN Chi-restraints excluded: chain L residue 217 VAL Chi-restraints excluded: chain M residue 112 GLN Chi-restraints excluded: chain M residue 206 CYS Chi-restraints excluded: chain M residue 213 LEU Chi-restraints excluded: chain M residue 224 ILE Chi-restraints excluded: chain N residue 96 VAL Chi-restraints excluded: chain N residue 106 VAL Chi-restraints excluded: chain N residue 160 THR Chi-restraints excluded: chain N residue 213 LEU Chi-restraints excluded: chain O residue 99 ASN Chi-restraints excluded: chain O residue 150 ASP Chi-restraints excluded: chain O residue 192 VAL Chi-restraints excluded: chain O residue 217 VAL Chi-restraints excluded: chain O residue 232 ASP Chi-restraints excluded: chain P residue 106 VAL Chi-restraints excluded: chain P residue 119 ASN Chi-restraints excluded: chain P residue 135 GLU Chi-restraints excluded: chain P residue 222 ASP Chi-restraints excluded: chain Q residue 119 ASN Chi-restraints excluded: chain Q residue 135 GLU Chi-restraints excluded: chain Q residue 200 GLU Chi-restraints excluded: chain Q residue 214 LYS Chi-restraints excluded: chain R residue 57 ILE Chi-restraints excluded: chain R residue 119 ASN Chi-restraints excluded: chain R residue 183 SER Chi-restraints excluded: chain R residue 208 SER Chi-restraints excluded: chain R residue 210 ILE Chi-restraints excluded: chain R residue 217 VAL Chi-restraints excluded: chain S residue 3 THR Chi-restraints excluded: chain S residue 47 SER Chi-restraints excluded: chain S residue 203 ASN Chi-restraints excluded: chain S residue 234 ILE Chi-restraints excluded: chain T residue 3 THR Chi-restraints excluded: chain T residue 32 MET Chi-restraints excluded: chain T residue 157 SER Chi-restraints excluded: chain T residue 178 ASP Chi-restraints excluded: chain U residue 82 LEU Chi-restraints excluded: chain U residue 106 VAL Chi-restraints excluded: chain U residue 122 THR Chi-restraints excluded: chain U residue 217 VAL Chi-restraints excluded: chain V residue 69 GLU Chi-restraints excluded: chain V residue 92 VAL Chi-restraints excluded: chain V residue 96 VAL Chi-restraints excluded: chain V residue 106 VAL Chi-restraints excluded: chain V residue 109 ASP Chi-restraints excluded: chain V residue 122 THR Chi-restraints excluded: chain V residue 129 MET Chi-restraints excluded: chain V residue 183 SER Chi-restraints excluded: chain V residue 213 LEU Chi-restraints excluded: chain W residue 135 GLU Chi-restraints excluded: chain W residue 213 LEU Chi-restraints excluded: chain W residue 231 CYS Chi-restraints excluded: chain X residue 47 SER Chi-restraints excluded: chain X residue 134 ILE Chi-restraints excluded: chain X residue 150 ASP Chi-restraints excluded: chain X residue 161 VAL Chi-restraints excluded: chain X residue 196 LEU Chi-restraints excluded: chain X residue 217 VAL Chi-restraints excluded: chain Y residue 196 LEU Chi-restraints excluded: chain Z residue 96 VAL Chi-restraints excluded: chain Z residue 140 ILE Chi-restraints excluded: chain Z residue 149 GLN Chi-restraints excluded: chain Z residue 213 LEU Chi-restraints excluded: chain Z residue 214 LYS Chi-restraints excluded: chain 0 residue 33 LEU Chi-restraints excluded: chain 0 residue 47 SER Chi-restraints excluded: chain 0 residue 96 VAL Chi-restraints excluded: chain 0 residue 106 VAL Chi-restraints excluded: chain 0 residue 109 ASP Chi-restraints excluded: chain 0 residue 203 ASN Chi-restraints excluded: chain 0 residue 217 VAL Chi-restraints excluded: chain 1 residue 3 THR Chi-restraints excluded: chain 1 residue 57 ILE Chi-restraints excluded: chain 1 residue 160 THR Chi-restraints excluded: chain 1 residue 187 GLU Chi-restraints excluded: chain 1 residue 228 VAL Chi-restraints excluded: chain 1 residue 232 ASP Chi-restraints excluded: chain 2 residue 2 VAL Chi-restraints excluded: chain 2 residue 96 VAL Chi-restraints excluded: chain 3 residue 106 VAL Chi-restraints excluded: chain 3 residue 107 ASN Chi-restraints excluded: chain 3 residue 122 THR Chi-restraints excluded: chain 3 residue 184 ILE Chi-restraints excluded: chain 4 residue 200 GLU Chi-restraints excluded: chain 4 residue 213 LEU Chi-restraints excluded: chain 5 residue 135 GLU Chi-restraints excluded: chain 5 residue 229 LYS Chi-restraints excluded: chain 6 residue 109 ASP Chi-restraints excluded: chain 6 residue 161 VAL Chi-restraints excluded: chain 6 residue 192 VAL Chi-restraints excluded: chain 6 residue 217 VAL Chi-restraints excluded: chain 6 residue 221 SER Chi-restraints excluded: chain 7 residue 26 LYS Chi-restraints excluded: chain 7 residue 107 ASN Chi-restraints excluded: chain 7 residue 176 LEU Chi-restraints excluded: chain 8 residue 165 SER Chi-restraints excluded: chain 8 residue 184 ILE Chi-restraints excluded: chain 8 residue 217 VAL Chi-restraints excluded: chain 9 residue 92 VAL Chi-restraints excluded: chain 9 residue 120 TRP Chi-restraints excluded: chain 9 residue 217 VAL Chi-restraints excluded: chain 9 residue 232 ASP Chi-restraints excluded: chain a residue 3 THR Chi-restraints excluded: chain a residue 47 SER Chi-restraints excluded: chain a residue 107 ASN Chi-restraints excluded: chain a residue 196 LEU Chi-restraints excluded: chain b residue 2 VAL Chi-restraints excluded: chain b residue 7 MET Chi-restraints excluded: chain b residue 96 VAL Chi-restraints excluded: chain b residue 103 ASN Chi-restraints excluded: chain b residue 159 ASN Chi-restraints excluded: chain b residue 196 LEU Chi-restraints excluded: chain c residue 3 THR Chi-restraints excluded: chain c residue 196 LEU Chi-restraints excluded: chain d residue 55 ASP Chi-restraints excluded: chain e residue 135 GLU Chi-restraints excluded: chain e residue 176 LEU Chi-restraints excluded: chain e residue 223 VAL Chi-restraints excluded: chain f residue 96 VAL Chi-restraints excluded: chain f residue 109 ASP Chi-restraints excluded: chain f residue 119 ASN Chi-restraints excluded: chain f residue 217 VAL Chi-restraints excluded: chain h residue 106 VAL Chi-restraints excluded: chain h residue 140 ILE Chi-restraints excluded: chain h residue 178 ASP Chi-restraints excluded: chain h residue 193 ILE Chi-restraints excluded: chain h residue 217 VAL Chi-restraints excluded: chain i residue 56 SER Chi-restraints excluded: chain i residue 119 ASN Chi-restraints excluded: chain i residue 128 LEU Chi-restraints excluded: chain i residue 221 SER Chi-restraints excluded: chain i residue 232 ASP Chi-restraints excluded: chain j residue 32 MET Chi-restraints excluded: chain j residue 114 LEU Chi-restraints excluded: chain j residue 116 ILE Chi-restraints excluded: chain j residue 231 CYS Chi-restraints excluded: chain k residue 57 ILE Chi-restraints excluded: chain k residue 147 LYS Chi-restraints excluded: chain k residue 160 THR Chi-restraints excluded: chain k residue 196 LEU Chi-restraints excluded: chain k residue 206 CYS Chi-restraints excluded: chain k residue 223 VAL Chi-restraints excluded: chain l residue 32 MET Chi-restraints excluded: chain l residue 119 ASN Chi-restraints excluded: chain l residue 234 ILE Chi-restraints excluded: chain m residue 74 SER Chi-restraints excluded: chain m residue 106 VAL Chi-restraints excluded: chain m residue 119 ASN Chi-restraints excluded: chain m residue 129 MET Chi-restraints excluded: chain m residue 213 LEU Chi-restraints excluded: chain n residue 96 VAL Chi-restraints excluded: chain n residue 135 GLU Chi-restraints excluded: chain n residue 155 CYS Chi-restraints excluded: chain n residue 188 LYS Chi-restraints excluded: chain o residue 28 PHE Chi-restraints excluded: chain o residue 106 VAL Chi-restraints excluded: chain o residue 161 VAL Chi-restraints excluded: chain o residue 183 SER Chi-restraints excluded: chain o residue 232 ASP Chi-restraints excluded: chain p residue 178 ASP Chi-restraints excluded: chain p residue 213 LEU Chi-restraints excluded: chain p residue 223 VAL Chi-restraints excluded: chain q residue 67 ASP Chi-restraints excluded: chain q residue 96 VAL Chi-restraints excluded: chain q residue 103 ASN Chi-restraints excluded: chain q residue 148 ILE Chi-restraints excluded: chain r residue 47 SER Chi-restraints excluded: chain r residue 158 PHE Chi-restraints excluded: chain r residue 167 GLU Chi-restraints excluded: chain s residue 50 MET Chi-restraints excluded: chain s residue 203 ASN Chi-restraints excluded: chain t residue 224 ILE Chi-restraints excluded: chain u residue 29 SER Chi-restraints excluded: chain u residue 69 GLU Chi-restraints excluded: chain u residue 119 ASN Chi-restraints excluded: chain u residue 184 ILE Chi-restraints excluded: chain u residue 205 GLU Chi-restraints excluded: chain u residue 217 VAL Chi-restraints excluded: chain u residue 221 SER Chi-restraints excluded: chain v residue 56 SER Chi-restraints excluded: chain w residue 128 LEU Chi-restraints excluded: chain w residue 135 GLU Chi-restraints excluded: chain w residue 231 CYS Chi-restraints excluded: chain x residue 31 LYS Chi-restraints excluded: chain x residue 47 SER Chi-restraints excluded: chain x residue 161 VAL Chi-restraints excluded: chain x residue 208 SER Chi-restraints excluded: chain x residue 232 ASP Chi-restraints excluded: chain y residue 56 SER Chi-restraints excluded: chain y residue 96 VAL Chi-restraints excluded: chain y residue 103 ASN Chi-restraints excluded: chain y residue 149 GLN Chi-restraints excluded: chain y residue 200 GLU Chi-restraints excluded: chain y residue 232 ASP Chi-restraints excluded: chain z residue 96 VAL Chi-restraints excluded: chain z residue 129 MET Chi-restraints excluded: chain z residue 141 CYS Chi-restraints excluded: chain z residue 192 VAL Chi-restraints excluded: chain AA residue 96 VAL Chi-restraints excluded: chain AA residue 119 ASN Chi-restraints excluded: chain AA residue 172 PHE Chi-restraints excluded: chain AB residue 32 MET Chi-restraints excluded: chain AB residue 47 SER Chi-restraints excluded: chain AB residue 96 VAL Chi-restraints excluded: chain AB residue 116 ILE Chi-restraints excluded: chain AB residue 176 LEU Chi-restraints excluded: chain AB residue 203 ASN Chi-restraints excluded: chain AB residue 231 CYS Chi-restraints excluded: chain AC residue 2 VAL Chi-restraints excluded: chain AC residue 57 ILE Chi-restraints excluded: chain AC residue 160 THR Chi-restraints excluded: chain AD residue 29 SER Chi-restraints excluded: chain AD residue 217 VAL Chi-restraints excluded: chain AE residue 32 MET Chi-restraints excluded: chain AE residue 213 LEU Chi-restraints excluded: chain AF residue 114 LEU Chi-restraints excluded: chain AF residue 135 GLU Chi-restraints excluded: chain AF residue 203 ASN Chi-restraints excluded: chain AF residue 223 VAL Chi-restraints excluded: chain AF residue 231 CYS Chi-restraints excluded: chain AG residue 47 SER Chi-restraints excluded: chain AG residue 77 SER Chi-restraints excluded: chain AG residue 93 GLN Chi-restraints excluded: chain AG residue 161 VAL Chi-restraints excluded: chain AG residue 213 LEU Chi-restraints excluded: chain AG residue 217 VAL Chi-restraints excluded: chain AH residue 96 VAL Chi-restraints excluded: chain AH residue 200 GLU Chi-restraints excluded: chain AH residue 223 VAL Chi-restraints excluded: chain AI residue 93 GLN Chi-restraints excluded: chain AI residue 96 VAL Chi-restraints excluded: chain AI residue 196 LEU Chi-restraints excluded: chain AJ residue 29 SER Chi-restraints excluded: chain AJ residue 96 VAL Chi-restraints excluded: chain AJ residue 103 ASN Chi-restraints excluded: chain AJ residue 119 ASN Chi-restraints excluded: chain AJ residue 150 ASP Chi-restraints excluded: chain AJ residue 172 PHE Chi-restraints excluded: chain AJ residue 193 ILE Chi-restraints excluded: chain AJ residue 210 ILE Chi-restraints excluded: chain AJ residue 217 VAL Chi-restraints excluded: chain AK residue 32 MET Chi-restraints excluded: chain AK residue 57 ILE Chi-restraints excluded: chain AL residue 2 VAL Chi-restraints excluded: chain AL residue 109 ASP Chi-restraints excluded: chain AL residue 160 THR Chi-restraints excluded: chain AM residue 29 SER Chi-restraints excluded: chain AM residue 107 ASN Chi-restraints excluded: chain AM residue 232 ASP Chi-restraints excluded: chain AN residue 57 ILE Chi-restraints excluded: chain AN residue 213 LEU Chi-restraints excluded: chain AN residue 221 SER Chi-restraints excluded: chain AN residue 228 VAL Chi-restraints excluded: chain AO residue 108 ILE Chi-restraints excluded: chain AO residue 128 LEU Chi-restraints excluded: chain AO residue 196 LEU Chi-restraints excluded: chain AO residue 206 CYS Chi-restraints excluded: chain AP residue 29 SER Chi-restraints excluded: chain AP residue 96 VAL Chi-restraints excluded: chain AP residue 119 ASN Chi-restraints excluded: chain AP residue 217 VAL Chi-restraints excluded: chain AQ residue 119 ASN Chi-restraints excluded: chain AQ residue 159 ASN Chi-restraints excluded: chain AQ residue 176 LEU Chi-restraints excluded: chain AQ residue 213 LEU Chi-restraints excluded: chain AQ residue 223 VAL Chi-restraints excluded: chain AR residue 67 ASP Chi-restraints excluded: chain AR residue 93 GLN Chi-restraints excluded: chain AR residue 96 VAL Chi-restraints excluded: chain AR residue 161 VAL Chi-restraints excluded: chain AR residue 197 MET Chi-restraints excluded: chain AR residue 213 LEU Chi-restraints excluded: chain AR residue 217 VAL Chi-restraints excluded: chain AS residue 61 HIS Chi-restraints excluded: chain AS residue 96 VAL Chi-restraints excluded: chain AS residue 103 ASN Chi-restraints excluded: chain AS residue 122 THR Chi-restraints excluded: chain AS residue 158 PHE Chi-restraints excluded: chain AT residue 114 LEU Chi-restraints excluded: chain AT residue 140 ILE Chi-restraints excluded: chain AT residue 160 THR Chi-restraints excluded: chain AT residue 179 VAL Chi-restraints excluded: chain AT residue 196 LEU Chi-restraints excluded: chain AT residue 223 VAL Chi-restraints excluded: chain AU residue 96 VAL Chi-restraints excluded: chain AU residue 112 GLN Chi-restraints excluded: chain AU residue 114 LEU Chi-restraints excluded: chain AU residue 160 THR Chi-restraints excluded: chain AU residue 210 ILE Chi-restraints excluded: chain AV residue 32 MET Chi-restraints excluded: chain AV residue 57 ILE Chi-restraints excluded: chain AV residue 234 ILE Chi-restraints excluded: chain AW residue 69 GLU Chi-restraints excluded: chain AW residue 74 SER Chi-restraints excluded: chain AW residue 103 ASN Chi-restraints excluded: chain AW residue 106 VAL Chi-restraints excluded: chain AW residue 119 ASN Chi-restraints excluded: chain AW residue 128 LEU Chi-restraints excluded: chain AW residue 206 CYS Chi-restraints excluded: chain AW residue 213 LEU Chi-restraints excluded: chain AW residue 221 SER Chi-restraints excluded: chain AX residue 74 SER Chi-restraints excluded: chain AX residue 128 LEU Chi-restraints excluded: chain AY residue 28 PHE Chi-restraints excluded: chain AY residue 93 GLN Chi-restraints excluded: chain AY residue 96 VAL Chi-restraints excluded: chain AY residue 106 VAL Chi-restraints excluded: chain AY residue 107 ASN Chi-restraints excluded: chain AY residue 119 ASN Chi-restraints excluded: chain AY residue 150 ASP Chi-restraints excluded: chain AY residue 217 VAL Chi-restraints excluded: chain AZ residue 119 ASN Chi-restraints excluded: chain AZ residue 223 VAL Chi-restraints excluded: chain A0 residue 42 GLN Chi-restraints excluded: chain A0 residue 96 VAL Chi-restraints excluded: chain A0 residue 98 ARG Chi-restraints excluded: chain A0 residue 103 ASN Chi-restraints excluded: chain A0 residue 140 ILE Chi-restraints excluded: chain A0 residue 159 ASN Chi-restraints excluded: chain A0 residue 163 GLN Chi-restraints excluded: chain A0 residue 167 GLU Chi-restraints excluded: chain A0 residue 211 LYS Chi-restraints excluded: chain A0 residue 217 VAL Chi-restraints excluded: chain A1 residue 64 ILE Chi-restraints excluded: chain A1 residue 75 SER Chi-restraints excluded: chain A1 residue 103 ASN Chi-restraints excluded: chain A1 residue 122 THR Chi-restraints excluded: chain A1 residue 161 VAL Chi-restraints excluded: chain A1 residue 187 GLU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1970 random chunks: chunk 1837 optimal weight: 3.9990 chunk 214 optimal weight: 4.9990 chunk 1085 optimal weight: 0.7980 chunk 1391 optimal weight: 4.9990 chunk 1078 optimal weight: 1.9990 chunk 1604 optimal weight: 0.6980 chunk 1064 optimal weight: 3.9990 chunk 1898 optimal weight: 0.7980 chunk 1188 optimal weight: 3.9990 chunk 1157 optimal weight: 5.9990 chunk 876 optimal weight: 8.9990 overall best weight: 1.6584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 93 GLN F 46 ASN H 149 GLN ** H 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 103 ASN L 201 ASN ** O 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 46 ASN ** P 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 118 GLN S 42 GLN ** S 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 203 ASN ** U 119 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 207 GLN V 125 GLN ** W 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 93 GLN ** Z 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 46 ASN ** 4 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 207 GLN 8 119 ASN 8 130 GLN 9 46 ASN ** 9 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 93 GLN c 119 ASN c 201 ASN d 95 GLN ** d 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 95 GLN ** e 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 201 ASN h 46 ASN ** h 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 61 HIS ** i 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 103 ASN ** l 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 126 GLN r 159 ASN s 46 ASN ** s 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 61 HIS t 119 ASN t 149 GLN u 201 ASN v 136 GLN ** w 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 118 GLN ** y 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 203 ASN ** z 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** z 159 ASN AA 159 ASN AA 207 GLN ** AB 119 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AD 136 GLN AE 59 HIS ** AE 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 125 GLN ** AE 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AF 112 GLN ** AF 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AH 118 GLN ** AH 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AJ 119 ASN AJ 125 GLN ** AJ 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AK 159 ASN AL 119 ASN ** AL 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AP 125 GLN AP 181 GLN AQ 136 GLN AQ 159 ASN AS 59 HIS ** AS 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AU 159 ASN ** AU 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AX 177 GLN AZ 93 GLN ** AZ 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A0 126 GLN Total number of N/Q/H flips: 57 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8235 moved from start: 1.1503 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.059 159190 Z= 0.243 Angle : 0.612 10.674 215450 Z= 0.314 Chirality : 0.044 0.197 23340 Planarity : 0.005 0.125 28100 Dihedral : 3.985 30.912 21337 Min Nonbonded Distance : 2.074 Molprobity Statistics. All-atom Clashscore : 8.52 Ramachandran Plot: Outliers : 0.01 % Allowed : 2.82 % Favored : 97.18 % Rotamer: Outliers : 3.17 % Allowed : 21.94 % Favored : 74.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.44 % 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: -0.75 (0.06), residues: 19500 helix: 0.33 (0.05), residues: 12550 sheet: 0.09 (0.21), residues: 650 loop : -2.20 (0.07), residues: 6300 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.045 0.001 TRPA1 120 HIS 0.014 0.001 HISAS 59 PHE 0.021 0.001 PHE p 172 TYR 0.026 0.001 TYR p 227 ARG 0.015 0.001 ARG n 98 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 39000 Ramachandran restraints generated. 19500 Oldfield, 0 Emsley, 19500 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 39000 Ramachandran restraints generated. 19500 Oldfield, 0 Emsley, 19500 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4365 residues out of total 16940 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 534 poor density : 3831 time to evaluate : 12.513 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: A 36 MET cc_start: 0.8888 (tpp) cc_final: 0.8493 (tpt) REVERT: A 197 MET cc_start: 0.8512 (mmt) cc_final: 0.8080 (mmt) REVERT: A 199 TYR cc_start: 0.8957 (t80) cc_final: 0.8589 (t80) REVERT: B 35 ASP cc_start: 0.8205 (p0) cc_final: 0.7945 (p0) REVERT: B 50 MET cc_start: 0.9055 (mmm) cc_final: 0.8712 (mmm) REVERT: B 90 ASP cc_start: 0.8687 (t0) cc_final: 0.8215 (t0) REVERT: B 118 GLN cc_start: 0.8490 (tp40) cc_final: 0.8152 (tp-100) REVERT: C 55 ASP cc_start: 0.8583 (t0) cc_final: 0.8167 (t0) REVERT: C 111 ASP cc_start: 0.8077 (m-30) cc_final: 0.7688 (t0) REVERT: D 51 ARG cc_start: 0.8479 (mmm160) cc_final: 0.8128 (tpp80) REVERT: D 135 GLU cc_start: 0.8154 (OUTLIER) cc_final: 0.7514 (mp0) REVERT: D 232 ASP cc_start: 0.8232 (t0) cc_final: 0.7974 (t0) REVERT: E 55 ASP cc_start: 0.8170 (m-30) cc_final: 0.7742 (m-30) REVERT: E 109 ASP cc_start: 0.7861 (p0) cc_final: 0.7294 (p0) REVERT: E 135 GLU cc_start: 0.7732 (OUTLIER) cc_final: 0.7055 (mp0) REVERT: E 234 ILE cc_start: 0.8776 (mm) cc_final: 0.8380 (mm) REVERT: G 90 ASP cc_start: 0.8723 (t0) cc_final: 0.8415 (t0) REVERT: H 62 ARG cc_start: 0.6567 (ttt90) cc_final: 0.5971 (ttm-80) REVERT: H 111 ASP cc_start: 0.7885 (m-30) cc_final: 0.7496 (t0) REVERT: I 98 ARG cc_start: 0.8091 (mtm-85) cc_final: 0.7600 (mtm110) REVERT: J 197 MET cc_start: 0.8556 (mmt) cc_final: 0.8243 (mmt) REVERT: J 199 TYR cc_start: 0.8832 (t80) cc_final: 0.8206 (t80) REVERT: J 206 CYS cc_start: 0.6360 (m) cc_final: 0.5862 (m) REVERT: K 90 ASP cc_start: 0.8539 (t0) cc_final: 0.8119 (t0) REVERT: K 94 GLU cc_start: 0.7329 (tm-30) cc_final: 0.7094 (tm-30) REVERT: K 97 ARG cc_start: 0.7883 (ttm-80) cc_final: 0.7448 (ttm170) REVERT: K 222 ASP cc_start: 0.7791 (t0) cc_final: 0.7461 (t70) REVERT: K 226 GLU cc_start: 0.8240 (mp0) cc_final: 0.8009 (mp0) REVERT: L 24 ARG cc_start: 0.7516 (ptp-170) cc_final: 0.7002 (mtm-85) REVERT: L 32 MET cc_start: 0.8505 (ttt) cc_final: 0.8292 (ttp) REVERT: L 55 ASP cc_start: 0.8489 (t0) cc_final: 0.8142 (t0) REVERT: L 118 GLN cc_start: 0.7892 (mp10) cc_final: 0.7640 (mp10) REVERT: L 182 LYS cc_start: 0.8063 (ttpp) cc_final: 0.7824 (ttmm) REVERT: L 196 LEU cc_start: 0.8595 (tp) cc_final: 0.8209 (tp) REVERT: L 226 GLU cc_start: 0.7963 (mp0) cc_final: 0.7201 (mp0) REVERT: M 94 GLU cc_start: 0.7926 (tm-30) cc_final: 0.7612 (tm-30) REVERT: M 135 GLU cc_start: 0.7979 (OUTLIER) cc_final: 0.7354 (mp0) REVERT: M 222 ASP cc_start: 0.7776 (p0) cc_final: 0.7519 (p0) REVERT: N 55 ASP cc_start: 0.7905 (m-30) cc_final: 0.7641 (m-30) REVERT: N 93 GLN cc_start: 0.8365 (mm-40) cc_final: 0.8139 (mt0) REVERT: N 166 LYS cc_start: 0.8574 (mtpt) cc_final: 0.8319 (ptpt) REVERT: O 150 ASP cc_start: 0.7102 (OUTLIER) cc_final: 0.6850 (t0) REVERT: P 55 ASP cc_start: 0.8478 (m-30) cc_final: 0.8217 (m-30) REVERT: P 90 ASP cc_start: 0.8784 (t0) cc_final: 0.8390 (t0) REVERT: Q 69 GLU cc_start: 0.8146 (tt0) cc_final: 0.7783 (tt0) REVERT: Q 132 GLU cc_start: 0.8117 (tp30) cc_final: 0.7730 (tp30) REVERT: Q 213 LEU cc_start: 0.8916 (pt) cc_final: 0.8570 (pp) REVERT: Q 226 GLU cc_start: 0.8606 (mp0) cc_final: 0.8278 (mp0) REVERT: R 51 ARG cc_start: 0.8433 (mtp85) cc_final: 0.8011 (mtp85) REVERT: R 55 ASP cc_start: 0.8781 (m-30) cc_final: 0.8226 (m-30) REVERT: R 69 GLU cc_start: 0.8235 (tp30) cc_final: 0.7960 (tp30) REVERT: R 162 ARG cc_start: 0.8251 (mtp85) cc_final: 0.8010 (mtp85) REVERT: S 217 VAL cc_start: 0.7147 (OUTLIER) cc_final: 0.6878 (p) REVERT: T 7 MET cc_start: 0.6669 (tmm) cc_final: 0.6250 (tpp) REVERT: T 35 ASP cc_start: 0.8154 (p0) cc_final: 0.7804 (p0) REVERT: T 94 GLU cc_start: 0.7232 (tm-30) cc_final: 0.6770 (tm-30) REVERT: U 82 LEU cc_start: 0.8880 (OUTLIER) cc_final: 0.8575 (mp) REVERT: U 197 MET cc_start: 0.7799 (mmm) cc_final: 0.7509 (mpp) REVERT: U 203 ASN cc_start: 0.7592 (m-40) cc_final: 0.7344 (p0) REVERT: U 205 GLU cc_start: 0.8633 (mp0) cc_final: 0.8406 (mp0) REVERT: U 226 GLU cc_start: 0.8326 (mp0) cc_final: 0.7961 (mp0) REVERT: V 51 ARG cc_start: 0.8427 (ttm-80) cc_final: 0.8212 (mtp85) REVERT: V 119 ASN cc_start: 0.8598 (OUTLIER) cc_final: 0.8393 (m-40) REVERT: V 128 LEU cc_start: 0.8940 (tp) cc_final: 0.8681 (mt) REVERT: V 205 GLU cc_start: 0.8198 (mp0) cc_final: 0.7968 (mp0) REVERT: W 166 LYS cc_start: 0.8548 (mtmt) cc_final: 0.8193 (ptpp) REVERT: W 213 LEU cc_start: 0.9287 (OUTLIER) cc_final: 0.8979 (tt) REVERT: X 90 ASP cc_start: 0.8634 (t70) cc_final: 0.8311 (t0) REVERT: Z 51 ARG cc_start: 0.8242 (mmm-85) cc_final: 0.8005 (mmm160) REVERT: Z 135 GLU cc_start: 0.8161 (mt-10) cc_final: 0.7853 (mp0) REVERT: Z 188 LYS cc_start: 0.8595 (mmtm) cc_final: 0.8313 (mmtm) REVERT: Z 222 ASP cc_start: 0.7585 (t70) cc_final: 0.7150 (t70) REVERT: Z 226 GLU cc_start: 0.8759 (mp0) cc_final: 0.8314 (mp0) REVERT: 0 46 ASN cc_start: 0.8845 (m-40) cc_final: 0.8558 (m-40) REVERT: 0 51 ARG cc_start: 0.8234 (mtp85) cc_final: 0.7779 (mtp85) REVERT: 0 55 ASP cc_start: 0.8756 (m-30) cc_final: 0.8429 (m-30) REVERT: 0 66 TYR cc_start: 0.9195 (t80) cc_final: 0.8828 (t80) REVERT: 0 94 GLU cc_start: 0.8048 (tp30) cc_final: 0.7672 (tp30) REVERT: 1 100 ARG cc_start: 0.7790 (tpp80) cc_final: 0.7296 (mtm-85) REVERT: 1 150 ASP cc_start: 0.7668 (m-30) cc_final: 0.7429 (m-30) REVERT: 1 232 ASP cc_start: 0.8332 (t0) cc_final: 0.8042 (m-30) REVERT: 2 26 LYS cc_start: 0.8483 (mtpp) cc_final: 0.8260 (ttmm) REVERT: 2 94 GLU cc_start: 0.7504 (tm-30) cc_final: 0.7140 (tm-30) REVERT: 2 97 ARG cc_start: 0.7187 (ttm-80) cc_final: 0.6924 (ttp-110) REVERT: 2 100 ARG cc_start: 0.7662 (mmp80) cc_final: 0.7047 (mtt90) REVERT: 2 167 GLU cc_start: 0.8763 (tm-30) cc_final: 0.8306 (tm-30) REVERT: 3 167 GLU cc_start: 0.7674 (tm-30) cc_final: 0.7059 (tm-30) REVERT: 3 226 GLU cc_start: 0.8408 (mp0) cc_final: 0.7945 (mp0) REVERT: 4 135 GLU cc_start: 0.8145 (OUTLIER) cc_final: 0.7793 (mp0) REVERT: 5 94 GLU cc_start: 0.7250 (OUTLIER) cc_final: 0.6198 (mp0) REVERT: 5 135 GLU cc_start: 0.7876 (OUTLIER) cc_final: 0.7615 (mp0) REVERT: 5 166 LYS cc_start: 0.8468 (pttt) cc_final: 0.8197 (ptpp) REVERT: 5 178 ASP cc_start: 0.7907 (t0) cc_final: 0.7589 (t0) REVERT: 6 93 GLN cc_start: 0.8322 (tt0) cc_final: 0.7944 (tt0) REVERT: 6 119 ASN cc_start: 0.7509 (m-40) cc_final: 0.7043 (t0) REVERT: 6 167 GLU cc_start: 0.8340 (tm-30) cc_final: 0.8120 (tt0) REVERT: 7 26 LYS cc_start: 0.7935 (OUTLIER) cc_final: 0.7582 (ttpp) REVERT: 7 31 LYS cc_start: 0.8652 (mtpt) cc_final: 0.8366 (mtpp) REVERT: 7 199 TYR cc_start: 0.7870 (t80) cc_final: 0.7146 (t80) REVERT: 7 226 GLU cc_start: 0.8541 (mp0) cc_final: 0.8254 (mp0) REVERT: 8 94 GLU cc_start: 0.7824 (tm-30) cc_final: 0.7439 (tp30) REVERT: 8 130 GLN cc_start: 0.7231 (tp-100) cc_final: 0.7008 (tp40) REVERT: 8 162 ARG cc_start: 0.7989 (mmm-85) cc_final: 0.7705 (mtp85) REVERT: 8 166 LYS cc_start: 0.8990 (mmtp) cc_final: 0.8691 (mmtp) REVERT: 8 197 MET cc_start: 0.8526 (mmm) cc_final: 0.7923 (mmm) REVERT: 9 35 ASP cc_start: 0.8549 (p0) cc_final: 0.8192 (m-30) REVERT: 9 98 ARG cc_start: 0.7782 (ttm-80) cc_final: 0.7253 (mtm110) REVERT: 9 166 LYS cc_start: 0.8849 (mmtt) cc_final: 0.8602 (mmtm) REVERT: a 196 LEU cc_start: 0.8931 (OUTLIER) cc_final: 0.8670 (tp) REVERT: b 50 MET cc_start: 0.9159 (mmm) cc_final: 0.8900 (mmm) REVERT: c 211 LYS cc_start: 0.8675 (tttp) cc_final: 0.8452 (ttmt) REVERT: c 226 GLU cc_start: 0.8294 (mp0) cc_final: 0.7790 (mp0) REVERT: d 90 ASP cc_start: 0.8534 (t70) cc_final: 0.7839 (t0) REVERT: d 135 GLU cc_start: 0.8095 (OUTLIER) cc_final: 0.7644 (mp0) REVERT: d 211 LYS cc_start: 0.8923 (tptm) cc_final: 0.8663 (tttm) REVERT: e 135 GLU cc_start: 0.7856 (OUTLIER) cc_final: 0.7387 (mp0) REVERT: e 166 LYS cc_start: 0.8781 (ptpt) cc_final: 0.8555 (ptpp) REVERT: e 226 GLU cc_start: 0.8495 (mm-30) cc_final: 0.8237 (mp0) REVERT: i 51 ARG cc_start: 0.8551 (mmm160) cc_final: 0.8072 (mmm160) REVERT: i 55 ASP cc_start: 0.8803 (m-30) cc_final: 0.8421 (m-30) REVERT: i 138 ARG cc_start: 0.8226 (mtm110) cc_final: 0.7938 (mtm-85) REVERT: i 166 LYS cc_start: 0.8872 (mmtt) cc_final: 0.8554 (mmtm) REVERT: j 90 ASP cc_start: 0.8320 (t0) cc_final: 0.7943 (t0) REVERT: k 34 LYS cc_start: 0.8863 (tttt) cc_final: 0.8576 (ttmt) REVERT: k 89 ILE cc_start: 0.8782 (mm) cc_final: 0.8467 (mt) REVERT: k 94 GLU cc_start: 0.7421 (tm-30) cc_final: 0.7122 (tm-30) REVERT: k 100 ARG cc_start: 0.7591 (mmt90) cc_final: 0.7349 (mtt90) REVERT: k 162 ARG cc_start: 0.8781 (mtp85) cc_final: 0.8568 (mtp85) REVERT: k 226 GLU cc_start: 0.8240 (mp0) cc_final: 0.7481 (mp0) REVERT: l 226 GLU cc_start: 0.7704 (mp0) cc_final: 0.7489 (mp0) REVERT: m 226 GLU cc_start: 0.8009 (mp0) cc_final: 0.7586 (mp0) REVERT: n 129 MET cc_start: 0.7545 (mmp) cc_final: 0.7125 (mmt) REVERT: n 188 LYS cc_start: 0.8555 (OUTLIER) cc_final: 0.8212 (ptmm) REVERT: o 222 ASP cc_start: 0.7294 (t0) cc_final: 0.6827 (t0) REVERT: o 226 GLU cc_start: 0.8349 (mm-30) cc_final: 0.7720 (mm-30) REVERT: o 232 ASP cc_start: 0.8968 (OUTLIER) cc_final: 0.8713 (t0) REVERT: p 178 ASP cc_start: 0.8127 (OUTLIER) cc_final: 0.7743 (t0) REVERT: q 135 GLU cc_start: 0.8221 (mm-30) cc_final: 0.7904 (mp0) REVERT: q 162 ARG cc_start: 0.8377 (ptm160) cc_final: 0.8118 (ptp-110) REVERT: r 47 SER cc_start: 0.8980 (OUTLIER) cc_final: 0.8620 (p) REVERT: r 69 GLU cc_start: 0.8169 (tp30) cc_final: 0.7773 (tp30) REVERT: r 120 TRP cc_start: 0.6793 (m100) cc_final: 0.6288 (m100) REVERT: r 158 PHE cc_start: 0.8805 (OUTLIER) cc_final: 0.8502 (t80) REVERT: r 187 GLU cc_start: 0.8695 (pm20) cc_final: 0.8436 (pm20) REVERT: r 206 CYS cc_start: 0.6552 (m) cc_final: 0.5919 (m) REVERT: s 24 ARG cc_start: 0.7078 (mtt-85) cc_final: 0.6832 (mmt90) REVERT: s 31 LYS cc_start: 0.8141 (ttpp) cc_final: 0.7247 (ttmm) REVERT: s 129 MET cc_start: 0.8376 (mmm) cc_final: 0.7890 (mtt) REVERT: s 150 ASP cc_start: 0.8008 (m-30) cc_final: 0.7767 (m-30) REVERT: s 195 GLU cc_start: 0.8143 (mt-10) cc_final: 0.7927 (mt-10) REVERT: s 217 VAL cc_start: 0.7338 (OUTLIER) cc_final: 0.7128 (p) REVERT: t 226 GLU cc_start: 0.7993 (mp0) cc_final: 0.7552 (mp0) REVERT: u 55 ASP cc_start: 0.8674 (t0) cc_final: 0.8131 (t0) REVERT: u 94 GLU cc_start: 0.7595 (tp30) cc_final: 0.7317 (tp30) REVERT: u 226 GLU cc_start: 0.7933 (mp0) cc_final: 0.7443 (mp0) REVERT: v 97 ARG cc_start: 0.7789 (tpp80) cc_final: 0.7563 (ttm170) REVERT: v 128 LEU cc_start: 0.8984 (tp) cc_final: 0.8775 (mt) REVERT: v 129 MET cc_start: 0.7479 (tpp) cc_final: 0.7192 (mmm) REVERT: v 132 GLU cc_start: 0.6515 (pm20) cc_final: 0.6252 (pm20) REVERT: v 226 GLU cc_start: 0.8494 (mm-30) cc_final: 0.8104 (mm-30) REVERT: w 35 ASP cc_start: 0.7966 (m-30) cc_final: 0.7764 (m-30) REVERT: w 69 GLU cc_start: 0.8428 (tt0) cc_final: 0.8142 (tt0) REVERT: w 129 MET cc_start: 0.7778 (mmp) cc_final: 0.7387 (mmm) REVERT: w 163 GLN cc_start: 0.8587 (tt0) cc_final: 0.8097 (tt0) REVERT: x 35 ASP cc_start: 0.8058 (m-30) cc_final: 0.7676 (m-30) REVERT: x 132 GLU cc_start: 0.7660 (tp30) cc_final: 0.7407 (tp30) REVERT: x 178 ASP cc_start: 0.7951 (t70) cc_final: 0.7625 (t70) REVERT: x 205 GLU cc_start: 0.8011 (mp0) cc_final: 0.7749 (mp0) REVERT: x 226 GLU cc_start: 0.8057 (mm-30) cc_final: 0.7507 (mm-30) REVERT: y 167 GLU cc_start: 0.8043 (tp30) cc_final: 0.7682 (tp30) REVERT: y 196 LEU cc_start: 0.8268 (tt) cc_final: 0.7642 (mm) REVERT: y 222 ASP cc_start: 0.6964 (p0) cc_final: 0.6609 (p0) REVERT: y 226 GLU cc_start: 0.8706 (mp0) cc_final: 0.8036 (mp0) REVERT: z 94 GLU cc_start: 0.8077 (tm-30) cc_final: 0.7419 (tp30) REVERT: z 226 GLU cc_start: 0.8575 (mp0) cc_final: 0.8124 (mp0) REVERT: AA 195 GLU cc_start: 0.8201 (pp20) cc_final: 0.7958 (pt0) REVERT: AB 93 GLN cc_start: 0.7797 (mm-40) cc_final: 0.7436 (mt0) REVERT: AB 100 ARG cc_start: 0.7422 (tpp80) cc_final: 0.6844 (mtm-85) REVERT: AB 129 MET cc_start: 0.8178 (mmm) cc_final: 0.7761 (mtt) REVERT: AB 196 LEU cc_start: 0.8793 (OUTLIER) cc_final: 0.8486 (tp) REVERT: AB 199 TYR cc_start: 0.8010 (t80) cc_final: 0.7218 (t80) REVERT: AC 93 GLN cc_start: 0.7858 (mm110) cc_final: 0.7414 (mt0) REVERT: AC 94 GLU cc_start: 0.7628 (tm-30) cc_final: 0.7394 (tm-30) REVERT: AC 226 GLU cc_start: 0.8502 (mp0) cc_final: 0.8195 (mp0) REVERT: AD 55 ASP cc_start: 0.8630 (t0) cc_final: 0.8089 (t0) REVERT: AD 90 ASP cc_start: 0.8475 (t0) cc_final: 0.8134 (t0) REVERT: AE 50 MET cc_start: 0.8666 (tpp) cc_final: 0.8202 (tpp) REVERT: AE 51 ARG cc_start: 0.8488 (tpp80) cc_final: 0.8125 (mtp85) REVERT: AE 90 ASP cc_start: 0.8550 (t70) cc_final: 0.8330 (t0) REVERT: AE 197 MET cc_start: 0.8743 (mmm) cc_final: 0.8534 (mmm) REVERT: AF 178 ASP cc_start: 0.7929 (t0) cc_final: 0.7683 (t0) REVERT: AG 35 ASP cc_start: 0.7826 (m-30) cc_final: 0.7621 (m-30) REVERT: AG 178 ASP cc_start: 0.8017 (t70) cc_final: 0.7710 (t70) REVERT: AH 98 ARG cc_start: 0.8420 (mtm110) cc_final: 0.8187 (mtm110) REVERT: AH 136 GLN cc_start: 0.8669 (mt0) cc_final: 0.8244 (mt0) REVERT: AH 196 LEU cc_start: 0.8967 (tt) cc_final: 0.8018 (mm) REVERT: AH 200 GLU cc_start: 0.8045 (OUTLIER) cc_final: 0.7739 (mp0) REVERT: AH 226 GLU cc_start: 0.8596 (mp0) cc_final: 0.8252 (mp0) REVERT: AI 32 MET cc_start: 0.7930 (tpp) cc_final: 0.7634 (tpp) REVERT: AI 98 ARG cc_start: 0.7566 (ttp80) cc_final: 0.7229 (ttp80) REVERT: AI 99 ASN cc_start: 0.7040 (m-40) cc_final: 0.6207 (t0) REVERT: AI 188 LYS cc_start: 0.8948 (mmmt) cc_final: 0.8649 (mmmm) REVERT: AI 226 GLU cc_start: 0.8496 (mp0) cc_final: 0.8169 (mp0) REVERT: AJ 159 ASN cc_start: 0.8641 (t0) cc_final: 0.8390 (t0) REVERT: AM 29 SER cc_start: 0.8874 (OUTLIER) cc_final: 0.8609 (p) REVERT: AM 55 ASP cc_start: 0.8498 (t0) cc_final: 0.7928 (t0) REVERT: AM 93 GLN cc_start: 0.7784 (mm-40) cc_final: 0.7437 (mt0) REVERT: AM 107 ASN cc_start: 0.7584 (OUTLIER) cc_final: 0.7213 (p0) REVERT: AM 226 GLU cc_start: 0.7972 (mp0) cc_final: 0.7437 (mp0) REVERT: AN 62 ARG cc_start: 0.8321 (ptm160) cc_final: 0.8025 (ptm160) REVERT: AN 90 ASP cc_start: 0.8602 (t0) cc_final: 0.8324 (t0) REVERT: AN 135 GLU cc_start: 0.7912 (mm-30) cc_final: 0.7539 (mp0) REVERT: AN 197 MET cc_start: 0.8773 (mmt) cc_final: 0.8408 (mmt) REVERT: AO 116 ILE cc_start: 0.8559 (tp) cc_final: 0.8302 (tt) REVERT: AO 178 ASP cc_start: 0.8173 (OUTLIER) cc_final: 0.7751 (t0) REVERT: AQ 90 ASP cc_start: 0.8811 (t70) cc_final: 0.8489 (t0) REVERT: AQ 138 ARG cc_start: 0.7958 (ttm-80) cc_final: 0.7666 (ttm170) REVERT: AQ 226 GLU cc_start: 0.8456 (mm-30) cc_final: 0.8187 (mp0) REVERT: AR 200 GLU cc_start: 0.8156 (mp0) cc_final: 0.7737 (mp0) REVERT: AS 47 SER cc_start: 0.9161 (m) cc_final: 0.8862 (p) REVERT: AS 51 ARG cc_start: 0.8250 (mmm160) cc_final: 0.7986 (mmm160) REVERT: AS 55 ASP cc_start: 0.8773 (m-30) cc_final: 0.8490 (m-30) REVERT: AS 90 ASP cc_start: 0.8594 (t70) cc_final: 0.8167 (t0) REVERT: AS 129 MET cc_start: 0.7637 (mmm) cc_final: 0.6787 (tpp) REVERT: AT 90 ASP cc_start: 0.8411 (t0) cc_final: 0.8174 (t0) REVERT: AU 89 ILE cc_start: 0.8808 (mm) cc_final: 0.8518 (mt) REVERT: AU 112 GLN cc_start: 0.9092 (OUTLIER) cc_final: 0.8809 (tp40) REVERT: AV 158 PHE cc_start: 0.7892 (t80) cc_final: 0.7589 (t80) REVERT: AV 216 LYS cc_start: 0.7932 (mmtt) cc_final: 0.7688 (mmtt) REVERT: AV 226 GLU cc_start: 0.8362 (mm-30) cc_final: 0.7745 (mp0) REVERT: AV 234 ILE cc_start: 0.7417 (OUTLIER) cc_final: 0.7043 (tp) REVERT: AW 97 ARG cc_start: 0.7620 (tpp80) cc_final: 0.7398 (ttm170) REVERT: AW 135 GLU cc_start: 0.7964 (mm-30) cc_final: 0.7576 (mp0) REVERT: AX 111 ASP cc_start: 0.7137 (p0) cc_final: 0.6929 (p0) REVERT: AY 150 ASP cc_start: 0.7480 (OUTLIER) cc_final: 0.7058 (t0) REVERT: AY 178 ASP cc_start: 0.7726 (t70) cc_final: 0.7456 (t70) REVERT: AZ 111 ASP cc_start: 0.8480 (t0) cc_final: 0.8068 (t0) REVERT: A0 32 MET cc_start: 0.7923 (tpp) cc_final: 0.7672 (tpp) REVERT: A0 42 GLN cc_start: 0.8650 (OUTLIER) cc_final: 0.8334 (mt0) REVERT: A0 146 GLU cc_start: 0.8157 (tt0) cc_final: 0.7844 (tt0) REVERT: A0 163 GLN cc_start: 0.8628 (OUTLIER) cc_final: 0.8365 (tt0) outliers start: 534 outliers final: 366 residues processed: 4141 average time/residue: 1.2431 time to fit residues: 9070.5528 Evaluate side-chains 3892 residues out of total 16940 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 397 poor density : 3495 time to evaluate : 12.858 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 77 SER Chi-restraints excluded: chain A residue 160 THR Chi-restraints excluded: chain A residue 178 ASP Chi-restraints excluded: chain A residue 228 VAL Chi-restraints excluded: chain B residue 75 SER Chi-restraints excluded: chain B residue 160 THR Chi-restraints excluded: chain C residue 24 ARG Chi-restraints excluded: chain C residue 195 GLU Chi-restraints excluded: chain D residue 119 ASN Chi-restraints excluded: chain D residue 122 THR Chi-restraints excluded: chain D residue 135 GLU Chi-restraints excluded: chain E residue 119 ASN Chi-restraints excluded: chain E residue 135 GLU Chi-restraints excluded: chain E residue 160 THR Chi-restraints excluded: chain F residue 119 ASN Chi-restraints excluded: chain F residue 178 ASP Chi-restraints excluded: chain F residue 196 LEU Chi-restraints excluded: chain F residue 217 VAL Chi-restraints excluded: chain G residue 96 VAL Chi-restraints excluded: chain G residue 119 ASN Chi-restraints excluded: chain G residue 222 ASP Chi-restraints excluded: chain H residue 38 GLU Chi-restraints excluded: chain H residue 103 ASN Chi-restraints excluded: chain H residue 119 ASN Chi-restraints excluded: chain H residue 140 ILE Chi-restraints excluded: chain H residue 217 VAL Chi-restraints excluded: chain I residue 56 SER Chi-restraints excluded: chain I residue 183 SER Chi-restraints excluded: chain J residue 93 GLN Chi-restraints excluded: chain J residue 160 THR Chi-restraints excluded: chain J residue 200 GLU Chi-restraints excluded: chain J residue 223 VAL Chi-restraints excluded: chain J residue 232 ASP Chi-restraints excluded: chain K residue 32 MET Chi-restraints excluded: chain K residue 57 ILE Chi-restraints excluded: chain K residue 96 VAL Chi-restraints excluded: chain K residue 159 ASN Chi-restraints excluded: chain K residue 160 THR Chi-restraints excluded: chain K residue 210 ILE Chi-restraints excluded: chain L residue 2 VAL Chi-restraints excluded: chain L residue 27 SER Chi-restraints excluded: chain L residue 56 SER Chi-restraints excluded: chain L residue 96 VAL Chi-restraints excluded: chain L residue 103 ASN Chi-restraints excluded: chain L residue 106 VAL Chi-restraints excluded: chain L residue 206 CYS Chi-restraints excluded: chain L residue 217 VAL Chi-restraints excluded: chain M residue 64 ILE Chi-restraints excluded: chain M residue 134 ILE Chi-restraints excluded: chain M residue 135 GLU Chi-restraints excluded: chain M residue 213 LEU Chi-restraints excluded: chain M residue 221 SER Chi-restraints excluded: chain M residue 224 ILE Chi-restraints excluded: chain N residue 31 LYS Chi-restraints excluded: chain N residue 96 VAL Chi-restraints excluded: chain N residue 160 THR Chi-restraints excluded: chain N residue 213 LEU Chi-restraints excluded: chain O residue 93 GLN Chi-restraints excluded: chain O residue 96 VAL Chi-restraints excluded: chain O residue 150 ASP Chi-restraints excluded: chain O residue 192 VAL Chi-restraints excluded: chain O residue 217 VAL Chi-restraints excluded: chain P residue 106 VAL Chi-restraints excluded: chain P residue 119 ASN Chi-restraints excluded: chain P residue 222 ASP Chi-restraints excluded: chain Q residue 96 VAL Chi-restraints excluded: chain Q residue 119 ASN Chi-restraints excluded: chain Q residue 135 GLU Chi-restraints excluded: chain Q residue 201 ASN Chi-restraints excluded: chain Q residue 214 LYS Chi-restraints excluded: chain R residue 92 VAL Chi-restraints excluded: chain R residue 93 GLN Chi-restraints excluded: chain R residue 183 SER Chi-restraints excluded: chain R residue 208 SER Chi-restraints excluded: chain R residue 210 ILE Chi-restraints excluded: chain R residue 217 VAL Chi-restraints excluded: chain S residue 3 THR Chi-restraints excluded: chain S residue 47 SER Chi-restraints excluded: chain S residue 79 SER Chi-restraints excluded: chain S residue 217 VAL Chi-restraints excluded: chain S residue 234 ILE Chi-restraints excluded: chain T residue 3 THR Chi-restraints excluded: chain T residue 32 MET Chi-restraints excluded: chain T residue 57 ILE Chi-restraints excluded: chain T residue 96 VAL Chi-restraints excluded: chain T residue 159 ASN Chi-restraints excluded: chain T residue 178 ASP Chi-restraints excluded: chain T residue 203 ASN Chi-restraints excluded: chain U residue 82 LEU Chi-restraints excluded: chain U residue 106 VAL Chi-restraints excluded: chain U residue 107 ASN Chi-restraints excluded: chain U residue 119 ASN Chi-restraints excluded: chain U residue 122 THR Chi-restraints excluded: chain U residue 217 VAL Chi-restraints excluded: chain V residue 69 GLU Chi-restraints excluded: chain V residue 92 VAL Chi-restraints excluded: chain V residue 106 VAL Chi-restraints excluded: chain V residue 109 ASP Chi-restraints excluded: chain V residue 119 ASN Chi-restraints excluded: chain V residue 122 THR Chi-restraints excluded: chain V residue 183 SER Chi-restraints excluded: chain V residue 213 LEU Chi-restraints excluded: chain W residue 135 GLU Chi-restraints excluded: chain W residue 213 LEU Chi-restraints excluded: chain W residue 231 CYS Chi-restraints excluded: chain W residue 234 ILE Chi-restraints excluded: chain X residue 47 SER Chi-restraints excluded: chain X residue 86 THR Chi-restraints excluded: chain X residue 134 ILE Chi-restraints excluded: chain X residue 150 ASP Chi-restraints excluded: chain X residue 161 VAL Chi-restraints excluded: chain X residue 192 VAL Chi-restraints excluded: chain X residue 196 LEU Chi-restraints excluded: chain X residue 217 VAL Chi-restraints excluded: chain Y residue 203 ASN Chi-restraints excluded: chain Z residue 96 VAL Chi-restraints excluded: chain Z residue 192 VAL Chi-restraints excluded: chain Z residue 201 ASN Chi-restraints excluded: chain Z residue 213 LEU Chi-restraints excluded: chain Z residue 214 LYS Chi-restraints excluded: chain 0 residue 33 LEU Chi-restraints excluded: chain 0 residue 47 SER Chi-restraints excluded: chain 0 residue 57 ILE Chi-restraints excluded: chain 0 residue 92 VAL Chi-restraints excluded: chain 0 residue 96 VAL Chi-restraints excluded: chain 0 residue 106 VAL Chi-restraints excluded: chain 0 residue 109 ASP Chi-restraints excluded: chain 0 residue 111 ASP Chi-restraints excluded: chain 0 residue 158 PHE Chi-restraints excluded: chain 0 residue 161 VAL Chi-restraints excluded: chain 0 residue 179 VAL Chi-restraints excluded: chain 0 residue 217 VAL Chi-restraints excluded: chain 1 residue 69 GLU Chi-restraints excluded: chain 1 residue 160 THR Chi-restraints excluded: chain 1 residue 166 LYS Chi-restraints excluded: chain 1 residue 228 VAL Chi-restraints excluded: chain 2 residue 2 VAL Chi-restraints excluded: chain 2 residue 96 VAL Chi-restraints excluded: chain 3 residue 107 ASN Chi-restraints excluded: chain 3 residue 119 ASN Chi-restraints excluded: chain 3 residue 184 ILE Chi-restraints excluded: chain 3 residue 221 SER Chi-restraints excluded: chain 4 residue 135 GLU Chi-restraints excluded: chain 4 residue 183 SER Chi-restraints excluded: chain 4 residue 213 LEU Chi-restraints excluded: chain 5 residue 94 GLU Chi-restraints excluded: chain 5 residue 135 GLU Chi-restraints excluded: chain 5 residue 213 LEU Chi-restraints excluded: chain 6 residue 123 ILE Chi-restraints excluded: chain 6 residue 161 VAL Chi-restraints excluded: chain 6 residue 192 VAL Chi-restraints excluded: chain 6 residue 217 VAL Chi-restraints excluded: chain 6 residue 221 SER Chi-restraints excluded: chain 7 residue 26 LYS Chi-restraints excluded: chain 7 residue 107 ASN Chi-restraints excluded: chain 7 residue 222 ASP Chi-restraints excluded: chain 8 residue 64 ILE Chi-restraints excluded: chain 8 residue 184 ILE Chi-restraints excluded: chain 8 residue 213 LEU Chi-restraints excluded: chain 8 residue 217 VAL Chi-restraints excluded: chain 9 residue 92 VAL Chi-restraints excluded: chain 9 residue 120 TRP Chi-restraints excluded: chain 9 residue 217 VAL Chi-restraints excluded: chain 9 residue 232 ASP Chi-restraints excluded: chain a residue 3 THR Chi-restraints excluded: chain a residue 47 SER Chi-restraints excluded: chain a residue 93 GLN Chi-restraints excluded: chain a residue 196 LEU Chi-restraints excluded: chain b residue 2 VAL Chi-restraints excluded: chain b residue 75 SER Chi-restraints excluded: chain b residue 96 VAL Chi-restraints excluded: chain b residue 97 ARG Chi-restraints excluded: chain b residue 103 ASN Chi-restraints excluded: chain b residue 159 ASN Chi-restraints excluded: chain b residue 193 ILE Chi-restraints excluded: chain b residue 196 LEU Chi-restraints excluded: chain c residue 3 THR Chi-restraints excluded: chain c residue 196 LEU Chi-restraints excluded: chain d residue 55 ASP Chi-restraints excluded: chain d residue 135 GLU Chi-restraints excluded: chain e residue 135 GLU Chi-restraints excluded: chain e residue 176 LEU Chi-restraints excluded: chain e residue 223 VAL Chi-restraints excluded: chain f residue 96 VAL Chi-restraints excluded: chain f residue 119 ASN Chi-restraints excluded: chain f residue 217 VAL Chi-restraints excluded: chain g residue 134 ILE Chi-restraints excluded: chain g residue 176 LEU Chi-restraints excluded: chain h residue 106 VAL Chi-restraints excluded: chain h residue 140 ILE Chi-restraints excluded: chain h residue 178 ASP Chi-restraints excluded: chain h residue 217 VAL Chi-restraints excluded: chain i residue 47 SER Chi-restraints excluded: chain i residue 56 SER Chi-restraints excluded: chain i residue 119 ASN Chi-restraints excluded: chain i residue 128 LEU Chi-restraints excluded: chain i residue 221 SER Chi-restraints excluded: chain j residue 32 MET Chi-restraints excluded: chain j residue 114 LEU Chi-restraints excluded: chain j residue 231 CYS Chi-restraints excluded: chain k residue 57 ILE Chi-restraints excluded: chain k residue 96 VAL Chi-restraints excluded: chain k residue 147 LYS Chi-restraints excluded: chain k residue 160 THR Chi-restraints excluded: chain k residue 196 LEU Chi-restraints excluded: chain k residue 206 CYS Chi-restraints excluded: chain k residue 223 VAL Chi-restraints excluded: chain l residue 32 MET Chi-restraints excluded: chain l residue 75 SER Chi-restraints excluded: chain l residue 119 ASN Chi-restraints excluded: chain m residue 106 VAL Chi-restraints excluded: chain m residue 119 ASN Chi-restraints excluded: chain m residue 213 LEU Chi-restraints excluded: chain n residue 74 SER Chi-restraints excluded: chain n residue 128 LEU Chi-restraints excluded: chain n residue 135 GLU Chi-restraints excluded: chain n residue 188 LYS Chi-restraints excluded: chain o residue 28 PHE Chi-restraints excluded: chain o residue 106 VAL Chi-restraints excluded: chain o residue 161 VAL Chi-restraints excluded: chain o residue 232 ASP Chi-restraints excluded: chain p residue 56 SER Chi-restraints excluded: chain p residue 176 LEU Chi-restraints excluded: chain p residue 178 ASP Chi-restraints excluded: chain p residue 223 VAL Chi-restraints excluded: chain q residue 96 VAL Chi-restraints excluded: chain r residue 47 SER Chi-restraints excluded: chain r residue 70 ILE Chi-restraints excluded: chain r residue 158 PHE Chi-restraints excluded: chain r residue 224 ILE Chi-restraints excluded: chain s residue 3 THR Chi-restraints excluded: chain s residue 32 MET Chi-restraints excluded: chain s residue 96 VAL Chi-restraints excluded: chain s residue 203 ASN Chi-restraints excluded: chain s residue 217 VAL Chi-restraints excluded: chain t residue 57 ILE Chi-restraints excluded: chain t residue 96 VAL Chi-restraints excluded: chain t residue 224 ILE Chi-restraints excluded: chain u residue 56 SER Chi-restraints excluded: chain u residue 107 ASN Chi-restraints excluded: chain u residue 119 ASN Chi-restraints excluded: chain u residue 184 ILE Chi-restraints excluded: chain u residue 205 GLU Chi-restraints excluded: chain u residue 217 VAL Chi-restraints excluded: chain u residue 221 SER Chi-restraints excluded: chain u residue 234 ILE Chi-restraints excluded: chain v residue 213 LEU Chi-restraints excluded: chain w residue 128 LEU Chi-restraints excluded: chain w residue 134 ILE Chi-restraints excluded: chain w residue 135 GLU Chi-restraints excluded: chain w residue 231 CYS Chi-restraints excluded: chain x residue 31 LYS Chi-restraints excluded: chain x residue 161 VAL Chi-restraints excluded: chain x residue 208 SER Chi-restraints excluded: chain x residue 232 ASP Chi-restraints excluded: chain y residue 56 SER Chi-restraints excluded: chain y residue 96 VAL Chi-restraints excluded: chain y residue 176 LEU Chi-restraints excluded: chain y residue 200 GLU Chi-restraints excluded: chain y residue 232 ASP Chi-restraints excluded: chain z residue 96 VAL Chi-restraints excluded: chain z residue 129 MET Chi-restraints excluded: chain z residue 141 CYS Chi-restraints excluded: chain z residue 192 VAL Chi-restraints excluded: chain z residue 217 VAL Chi-restraints excluded: chain AA residue 96 VAL Chi-restraints excluded: chain AA residue 119 ASN Chi-restraints excluded: chain AA residue 150 ASP Chi-restraints excluded: chain AB residue 32 MET Chi-restraints excluded: chain AB residue 47 SER Chi-restraints excluded: chain AB residue 116 ILE Chi-restraints excluded: chain AB residue 196 LEU Chi-restraints excluded: chain AC residue 2 VAL Chi-restraints excluded: chain AC residue 57 ILE Chi-restraints excluded: chain AC residue 159 ASN Chi-restraints excluded: chain AD residue 119 ASN Chi-restraints excluded: chain AD residue 217 VAL Chi-restraints excluded: chain AE residue 27 SER Chi-restraints excluded: chain AE residue 61 HIS Chi-restraints excluded: chain AF residue 36 MET Chi-restraints excluded: chain AF residue 135 GLU Chi-restraints excluded: chain AF residue 196 LEU Chi-restraints excluded: chain AF residue 223 VAL Chi-restraints excluded: chain AF residue 231 CYS Chi-restraints excluded: chain AG residue 47 SER Chi-restraints excluded: chain AG residue 77 SER Chi-restraints excluded: chain AG residue 93 GLN Chi-restraints excluded: chain AG residue 161 VAL Chi-restraints excluded: chain AG residue 213 LEU Chi-restraints excluded: chain AG residue 217 VAL Chi-restraints excluded: chain AH residue 96 VAL Chi-restraints excluded: chain AH residue 200 GLU Chi-restraints excluded: chain AH residue 213 LEU Chi-restraints excluded: chain AH residue 223 VAL Chi-restraints excluded: chain AH residue 232 ASP Chi-restraints excluded: chain AI residue 93 GLN Chi-restraints excluded: chain AI residue 96 VAL Chi-restraints excluded: chain AI residue 193 ILE Chi-restraints excluded: chain AI residue 201 ASN Chi-restraints excluded: chain AJ residue 29 SER Chi-restraints excluded: chain AJ residue 96 VAL Chi-restraints excluded: chain AJ residue 103 ASN Chi-restraints excluded: chain AJ residue 119 ASN Chi-restraints excluded: chain AJ residue 150 ASP Chi-restraints excluded: chain AJ residue 165 SER Chi-restraints excluded: chain AJ residue 172 PHE Chi-restraints excluded: chain AJ residue 193 ILE Chi-restraints excluded: chain AJ residue 210 ILE Chi-restraints excluded: chain AK residue 32 MET Chi-restraints excluded: chain AK residue 57 ILE Chi-restraints excluded: chain AK residue 82 LEU Chi-restraints excluded: chain AK residue 96 VAL Chi-restraints excluded: chain AK residue 196 LEU Chi-restraints excluded: chain AK residue 223 VAL Chi-restraints excluded: chain AL residue 2 VAL Chi-restraints excluded: chain AL residue 103 ASN Chi-restraints excluded: chain AL residue 109 ASP Chi-restraints excluded: chain AL residue 160 THR Chi-restraints excluded: chain AM residue 3 THR Chi-restraints excluded: chain AM residue 29 SER Chi-restraints excluded: chain AM residue 56 SER Chi-restraints excluded: chain AM residue 107 ASN Chi-restraints excluded: chain AM residue 119 ASN Chi-restraints excluded: chain AM residue 232 ASP Chi-restraints excluded: chain AN residue 213 LEU Chi-restraints excluded: chain AN residue 221 SER Chi-restraints excluded: chain AN residue 228 VAL Chi-restraints excluded: chain AO residue 114 LEU Chi-restraints excluded: chain AO residue 178 ASP Chi-restraints excluded: chain AO residue 196 LEU Chi-restraints excluded: chain AO residue 206 CYS Chi-restraints excluded: chain AP residue 29 SER Chi-restraints excluded: chain AP residue 96 VAL Chi-restraints excluded: chain AP residue 109 ASP Chi-restraints excluded: chain AP residue 119 ASN Chi-restraints excluded: chain AP residue 217 VAL Chi-restraints excluded: chain AQ residue 119 ASN Chi-restraints excluded: chain AQ residue 159 ASN Chi-restraints excluded: chain AQ residue 176 LEU Chi-restraints excluded: chain AQ residue 210 ILE Chi-restraints excluded: chain AQ residue 213 LEU Chi-restraints excluded: chain AQ residue 223 VAL Chi-restraints excluded: chain AR residue 53 LEU Chi-restraints excluded: chain AR residue 67 ASP Chi-restraints excluded: chain AR residue 93 GLN Chi-restraints excluded: chain AR residue 96 VAL Chi-restraints excluded: chain AR residue 217 VAL Chi-restraints excluded: chain AS residue 96 VAL Chi-restraints excluded: chain AS residue 103 ASN Chi-restraints excluded: chain AS residue 122 THR Chi-restraints excluded: chain AS residue 187 GLU Chi-restraints excluded: chain AT residue 114 LEU Chi-restraints excluded: chain AT residue 160 THR Chi-restraints excluded: chain AT residue 196 LEU Chi-restraints excluded: chain AT residue 223 VAL Chi-restraints excluded: chain AU residue 96 VAL Chi-restraints excluded: chain AU residue 112 GLN Chi-restraints excluded: chain AU residue 114 LEU Chi-restraints excluded: chain AU residue 160 THR Chi-restraints excluded: chain AU residue 210 ILE Chi-restraints excluded: chain AV residue 32 MET Chi-restraints excluded: chain AV residue 57 ILE Chi-restraints excluded: chain AV residue 178 ASP Chi-restraints excluded: chain AV residue 234 ILE Chi-restraints excluded: chain AW residue 69 GLU Chi-restraints excluded: chain AW residue 74 SER Chi-restraints excluded: chain AW residue 103 ASN Chi-restraints excluded: chain AW residue 106 VAL Chi-restraints excluded: chain AW residue 119 ASN Chi-restraints excluded: chain AW residue 128 LEU Chi-restraints excluded: chain AW residue 213 LEU Chi-restraints excluded: chain AW residue 221 SER Chi-restraints excluded: chain AX residue 74 SER Chi-restraints excluded: chain AX residue 114 LEU Chi-restraints excluded: chain AX residue 128 LEU Chi-restraints excluded: chain AX residue 160 THR Chi-restraints excluded: chain AX residue 196 LEU Chi-restraints excluded: chain AY residue 96 VAL Chi-restraints excluded: chain AY residue 106 VAL Chi-restraints excluded: chain AY residue 119 ASN Chi-restraints excluded: chain AY residue 150 ASP Chi-restraints excluded: chain AY residue 217 VAL Chi-restraints excluded: chain AZ residue 119 ASN Chi-restraints excluded: chain AZ residue 223 VAL Chi-restraints excluded: chain A0 residue 42 GLN Chi-restraints excluded: chain A0 residue 96 VAL Chi-restraints excluded: chain A0 residue 103 ASN Chi-restraints excluded: chain A0 residue 140 ILE Chi-restraints excluded: chain A0 residue 163 GLN Chi-restraints excluded: chain A0 residue 211 LYS Chi-restraints excluded: chain A0 residue 217 VAL Chi-restraints excluded: chain A1 residue 64 ILE Chi-restraints excluded: chain A1 residue 75 SER Chi-restraints excluded: chain A1 residue 93 GLN Chi-restraints excluded: chain A1 residue 103 ASN Chi-restraints excluded: chain A1 residue 161 VAL Chi-restraints excluded: chain A1 residue 187 GLU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1970 random chunks: chunk 1174 optimal weight: 0.0770 chunk 758 optimal weight: 10.0000 chunk 1134 optimal weight: 5.9990 chunk 571 optimal weight: 2.9990 chunk 373 optimal weight: 6.9990 chunk 367 optimal weight: 0.9990 chunk 1207 optimal weight: 4.9990 chunk 1293 optimal weight: 3.9990 chunk 938 optimal weight: 2.9990 chunk 176 optimal weight: 5.9990 chunk 1492 optimal weight: 9.9990 overall best weight: 2.2146 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 149 GLN ** B 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 93 GLN F 149 GLN ** G 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 119 ASN ** I 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 46 ASN M 126 GLN N 46 ASN ** N 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 118 GLN R 95 GLN ** S 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 207 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 125 GLN ** W 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 149 GLN Z 93 GLN Z 163 GLN ** 1 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 119 ASN 2 149 GLN ** 2 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 46 ASN 3 181 GLN ** 4 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 95 GLN ** 5 119 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 103 ASN ** 7 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 119 ASN ** a 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 103 ASN ** a 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 93 GLN b 119 ASN c 119 ASN d 95 GLN ** d 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 201 ASN h 46 ASN i 46 ASN i 61 HIS ** i 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 149 GLN k 93 GLN ** k 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 99 ASN ** q 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 159 ASN ** s 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 119 ASN t 149 GLN ** w 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 201 ASN y 149 GLN y 203 ASN z 46 ASN ** z 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** z 130 GLN AA 95 GLN AA 99 ASN AB 46 ASN AB 203 ASN AC 119 ASN AC 149 GLN ** AC 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 125 GLN ** AE 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AF 159 ASN ** AF 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AH 118 GLN ** AH 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AJ 46 ASN ** AJ 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AJ 119 ASN ** AJ 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AK 159 ASN ** AL 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AQ 159 ASN ** AQ 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A0 159 ASN Total number of N/Q/H flips: 54 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8291 moved from start: 1.2052 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.064 159190 Z= 0.297 Angle : 0.653 11.269 215450 Z= 0.336 Chirality : 0.045 0.248 23340 Planarity : 0.005 0.058 28100 Dihedral : 4.159 31.152 21336 Min Nonbonded Distance : 2.082 Molprobity Statistics. All-atom Clashscore : 9.09 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.57 % Favored : 96.43 % Rotamer: Outliers : 3.29 % Allowed : 22.40 % Favored : 74.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.44 % 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: -0.79 (0.06), residues: 19500 helix: 0.28 (0.05), residues: 12480 sheet: 0.51 (0.22), residues: 570 loop : -2.17 (0.07), residues: 6450 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.055 0.001 TRPA1 120 HIS 0.008 0.001 HISAS 61 PHE 0.021 0.002 PHEAH 172 TYR 0.039 0.002 TYRAV 199 ARG 0.015 0.001 ARG c 162 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 39000 Ramachandran restraints generated. 19500 Oldfield, 0 Emsley, 19500 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 39000 Ramachandran restraints generated. 19500 Oldfield, 0 Emsley, 19500 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4267 residues out of total 16940 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 554 poor density : 3713 time to evaluate : 12.257 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: A 199 TYR cc_start: 0.8982 (t80) cc_final: 0.8605 (t80) REVERT: B 35 ASP cc_start: 0.8231 (p0) cc_final: 0.7987 (p0) REVERT: B 90 ASP cc_start: 0.8677 (t0) cc_final: 0.8269 (t0) REVERT: B 118 GLN cc_start: 0.8501 (tp40) cc_final: 0.8161 (tp-100) REVERT: C 55 ASP cc_start: 0.8593 (t0) cc_final: 0.8182 (t0) REVERT: C 111 ASP cc_start: 0.8101 (m-30) cc_final: 0.7743 (t0) REVERT: D 51 ARG cc_start: 0.8478 (mmm160) cc_final: 0.8148 (mtp85) REVERT: D 135 GLU cc_start: 0.8205 (OUTLIER) cc_final: 0.7528 (mp0) REVERT: E 55 ASP cc_start: 0.8149 (m-30) cc_final: 0.7708 (m-30) REVERT: E 109 ASP cc_start: 0.7912 (p0) cc_final: 0.7356 (p0) REVERT: E 135 GLU cc_start: 0.7699 (OUTLIER) cc_final: 0.7033 (mp0) REVERT: E 234 ILE cc_start: 0.8727 (mm) cc_final: 0.8304 (mm) REVERT: G 90 ASP cc_start: 0.8732 (t0) cc_final: 0.8452 (t0) REVERT: G 97 ARG cc_start: 0.8547 (mtm110) cc_final: 0.8137 (ttp-110) REVERT: H 50 MET cc_start: 0.8890 (mmm) cc_final: 0.8640 (mmm) REVERT: H 111 ASP cc_start: 0.7940 (m-30) cc_final: 0.7528 (t0) REVERT: H 224 ILE cc_start: 0.8905 (mt) cc_final: 0.8686 (mm) REVERT: I 98 ARG cc_start: 0.8030 (mtm-85) cc_final: 0.7541 (mtm110) REVERT: J 199 TYR cc_start: 0.8876 (t80) cc_final: 0.8324 (t80) REVERT: K 90 ASP cc_start: 0.8544 (t0) cc_final: 0.8224 (t0) REVERT: K 94 GLU cc_start: 0.7414 (tm-30) cc_final: 0.7167 (tm-30) REVERT: K 97 ARG cc_start: 0.7967 (ttm-80) cc_final: 0.7595 (ttm170) REVERT: L 24 ARG cc_start: 0.7595 (ptp-170) cc_final: 0.7343 (mtt-85) REVERT: L 55 ASP cc_start: 0.8439 (t0) cc_final: 0.8082 (t0) REVERT: L 158 PHE cc_start: 0.7522 (t80) cc_final: 0.7191 (t80) REVERT: L 182 LYS cc_start: 0.8160 (ttpp) cc_final: 0.7822 (ttmm) REVERT: L 196 LEU cc_start: 0.8735 (tp) cc_final: 0.8374 (tp) REVERT: L 226 GLU cc_start: 0.7979 (mp0) cc_final: 0.7242 (mp0) REVERT: M 94 GLU cc_start: 0.7902 (tm-30) cc_final: 0.7536 (tp30) REVERT: M 135 GLU cc_start: 0.8014 (OUTLIER) cc_final: 0.7341 (mp0) REVERT: M 222 ASP cc_start: 0.7852 (p0) cc_final: 0.7620 (p0) REVERT: N 55 ASP cc_start: 0.7915 (m-30) cc_final: 0.7657 (m-30) REVERT: N 93 GLN cc_start: 0.8445 (mm-40) cc_final: 0.8147 (mt0) REVERT: O 111 ASP cc_start: 0.8161 (m-30) cc_final: 0.7860 (p0) REVERT: O 197 MET cc_start: 0.8164 (mmm) cc_final: 0.7743 (mmm) REVERT: P 90 ASP cc_start: 0.8780 (t0) cc_final: 0.8431 (t0) REVERT: Q 69 GLU cc_start: 0.8156 (tt0) cc_final: 0.7820 (tt0) REVERT: Q 94 GLU cc_start: 0.7589 (tp30) cc_final: 0.7388 (tp30) REVERT: Q 132 GLU cc_start: 0.8102 (tp30) cc_final: 0.7737 (tp30) REVERT: Q 200 GLU cc_start: 0.7810 (OUTLIER) cc_final: 0.7438 (mp0) REVERT: Q 213 LEU cc_start: 0.8905 (pt) cc_final: 0.8474 (pp) REVERT: Q 226 GLU cc_start: 0.8484 (mp0) cc_final: 0.8175 (mp0) REVERT: R 51 ARG cc_start: 0.8449 (mtp85) cc_final: 0.7994 (mtp85) REVERT: R 55 ASP cc_start: 0.8833 (m-30) cc_final: 0.8286 (m-30) REVERT: R 69 GLU cc_start: 0.8234 (tp30) cc_final: 0.7941 (tp30) REVERT: T 7 MET cc_start: 0.6856 (tmm) cc_final: 0.6134 (tpp) REVERT: T 31 LYS cc_start: 0.8122 (ttpt) cc_final: 0.7397 (ttpp) REVERT: T 35 ASP cc_start: 0.8141 (p0) cc_final: 0.7837 (p0) REVERT: T 94 GLU cc_start: 0.7376 (tm-30) cc_final: 0.6876 (tm-30) REVERT: T 100 ARG cc_start: 0.7615 (tpp80) cc_final: 0.6928 (mtm-85) REVERT: T 199 TYR cc_start: 0.9105 (t80) cc_final: 0.8627 (t80) REVERT: U 98 ARG cc_start: 0.7015 (ttp80) cc_final: 0.6725 (ttm170) REVERT: U 226 GLU cc_start: 0.8250 (mp0) cc_final: 0.7857 (mp0) REVERT: U 234 ILE cc_start: 0.8427 (OUTLIER) cc_final: 0.8216 (mm) REVERT: V 93 GLN cc_start: 0.7880 (mm110) cc_final: 0.7669 (mt0) REVERT: V 129 MET cc_start: 0.8078 (OUTLIER) cc_final: 0.7820 (ttm) REVERT: V 135 GLU cc_start: 0.8194 (mp0) cc_final: 0.7637 (mp0) REVERT: V 205 GLU cc_start: 0.8295 (mp0) cc_final: 0.8043 (mp0) REVERT: V 227 TYR cc_start: 0.9020 (m-10) cc_final: 0.8749 (m-10) REVERT: W 119 ASN cc_start: 0.8277 (m110) cc_final: 0.7981 (m-40) REVERT: W 213 LEU cc_start: 0.9346 (OUTLIER) cc_final: 0.9023 (tt) REVERT: X 90 ASP cc_start: 0.8609 (t70) cc_final: 0.8387 (t0) REVERT: X 93 GLN cc_start: 0.8386 (tt0) cc_final: 0.8174 (mt0) REVERT: Z 197 MET cc_start: 0.8411 (tpp) cc_final: 0.8186 (mmm) REVERT: 0 46 ASN cc_start: 0.8868 (m-40) cc_final: 0.8571 (m110) REVERT: 0 61 HIS cc_start: 0.8354 (m90) cc_final: 0.8055 (m90) REVERT: 0 159 ASN cc_start: 0.8620 (m-40) cc_final: 0.8410 (t0) REVERT: 1 100 ARG cc_start: 0.7898 (tpp80) cc_final: 0.7502 (mtm-85) REVERT: 1 119 ASN cc_start: 0.8702 (m-40) cc_final: 0.8460 (m-40) REVERT: 1 150 ASP cc_start: 0.7903 (m-30) cc_final: 0.7623 (m-30) REVERT: 2 94 GLU cc_start: 0.7574 (tm-30) cc_final: 0.7352 (tm-30) REVERT: 2 97 ARG cc_start: 0.7524 (ttm-80) cc_final: 0.7193 (ttm170) REVERT: 2 100 ARG cc_start: 0.7780 (mmp80) cc_final: 0.7165 (mtt90) REVERT: 2 167 GLU cc_start: 0.8665 (tm-30) cc_final: 0.8106 (tm-30) REVERT: 3 55 ASP cc_start: 0.8453 (t0) cc_final: 0.8185 (t0) REVERT: 4 90 ASP cc_start: 0.8671 (t70) cc_final: 0.8451 (t0) REVERT: 4 222 ASP cc_start: 0.7650 (p0) cc_final: 0.7102 (p0) REVERT: 4 226 GLU cc_start: 0.7928 (mp0) cc_final: 0.7183 (mp0) REVERT: 5 94 GLU cc_start: 0.7255 (OUTLIER) cc_final: 0.6325 (mp0) REVERT: 5 135 GLU cc_start: 0.7973 (OUTLIER) cc_final: 0.7599 (mp0) REVERT: 5 166 LYS cc_start: 0.8542 (pttt) cc_final: 0.8310 (ptpp) REVERT: 5 178 ASP cc_start: 0.8098 (t0) cc_final: 0.7765 (t0) REVERT: 6 93 GLN cc_start: 0.8445 (tt0) cc_final: 0.8212 (tt0) REVERT: 6 135 GLU cc_start: 0.7916 (tm-30) cc_final: 0.7571 (tm-30) REVERT: 6 167 GLU cc_start: 0.8336 (tm-30) cc_final: 0.8121 (tt0) REVERT: 7 26 LYS cc_start: 0.8088 (OUTLIER) cc_final: 0.7721 (ttpp) REVERT: 7 62 ARG cc_start: 0.8362 (mtp-110) cc_final: 0.8098 (mtt-85) REVERT: 7 90 ASP cc_start: 0.8646 (t0) cc_final: 0.8228 (t0) REVERT: 7 135 GLU cc_start: 0.7820 (OUTLIER) cc_final: 0.7601 (mp0) REVERT: 8 66 TYR cc_start: 0.8824 (t80) cc_final: 0.8595 (t80) REVERT: 8 94 GLU cc_start: 0.7930 (tm-30) cc_final: 0.7631 (tp30) REVERT: 8 130 GLN cc_start: 0.7286 (tp-100) cc_final: 0.7031 (tp-100) REVERT: 8 162 ARG cc_start: 0.8157 (mmm-85) cc_final: 0.7854 (mtp85) REVERT: 8 197 MET cc_start: 0.8656 (mmm) cc_final: 0.8252 (mmm) REVERT: 9 94 GLU cc_start: 0.8162 (tp30) cc_final: 0.7958 (tp30) REVERT: 9 98 ARG cc_start: 0.8104 (ttm-80) cc_final: 0.7486 (mtm110) REVERT: 9 126 GLN cc_start: 0.8159 (mt0) cc_final: 0.7631 (tt0) REVERT: 9 166 LYS cc_start: 0.8951 (mmtt) cc_final: 0.8639 (mmtm) REVERT: a 150 ASP cc_start: 0.8098 (m-30) cc_final: 0.7896 (m-30) REVERT: a 196 LEU cc_start: 0.8928 (OUTLIER) cc_final: 0.8665 (tp) REVERT: b 50 MET cc_start: 0.9173 (mmm) cc_final: 0.8927 (mmm) REVERT: b 226 GLU cc_start: 0.8063 (mp0) cc_final: 0.7584 (mp0) REVERT: c 226 GLU cc_start: 0.8323 (mp0) cc_final: 0.7827 (mp0) REVERT: d 90 ASP cc_start: 0.8489 (t70) cc_final: 0.7850 (t0) REVERT: d 135 GLU cc_start: 0.8174 (OUTLIER) cc_final: 0.7712 (mp0) REVERT: d 211 LYS cc_start: 0.8891 (tptm) cc_final: 0.8615 (tttm) REVERT: e 226 GLU cc_start: 0.8449 (mm-30) cc_final: 0.8152 (mp0) REVERT: g 203 ASN cc_start: 0.8503 (p0) cc_final: 0.8109 (p0) REVERT: h 66 TYR cc_start: 0.9062 (t80) cc_final: 0.8673 (t80) REVERT: h 167 GLU cc_start: 0.8588 (OUTLIER) cc_final: 0.7933 (tt0) REVERT: i 55 ASP cc_start: 0.8868 (m-30) cc_final: 0.8460 (m-30) REVERT: i 166 LYS cc_start: 0.8869 (mmtt) cc_final: 0.8509 (mmtm) REVERT: j 90 ASP cc_start: 0.8357 (t0) cc_final: 0.8083 (t0) REVERT: j 109 ASP cc_start: 0.8358 (p0) cc_final: 0.8065 (p0) REVERT: j 111 ASP cc_start: 0.7979 (m-30) cc_final: 0.7563 (m-30) REVERT: k 34 LYS cc_start: 0.8887 (tttt) cc_final: 0.8606 (ttmt) REVERT: k 89 ILE cc_start: 0.8862 (mm) cc_final: 0.8611 (mt) REVERT: k 197 MET cc_start: 0.8921 (tpp) cc_final: 0.8404 (mmt) REVERT: k 226 GLU cc_start: 0.8311 (mp0) cc_final: 0.7544 (mp0) REVERT: l 55 ASP cc_start: 0.8537 (t0) cc_final: 0.8210 (t0) REVERT: m 162 ARG cc_start: 0.8637 (mtp85) cc_final: 0.8403 (mtp85) REVERT: m 226 GLU cc_start: 0.7835 (mp0) cc_final: 0.7336 (mp0) REVERT: m 234 ILE cc_start: 0.7732 (mm) cc_final: 0.7455 (mm) REVERT: n 55 ASP cc_start: 0.8177 (m-30) cc_final: 0.7875 (m-30) REVERT: o 201 ASN cc_start: 0.8808 (m110) cc_final: 0.8560 (m110) REVERT: o 226 GLU cc_start: 0.8272 (mm-30) cc_final: 0.7786 (mm-30) REVERT: p 90 ASP cc_start: 0.8750 (t70) cc_final: 0.8443 (t0) REVERT: q 162 ARG cc_start: 0.8394 (ptm160) cc_final: 0.8124 (ptp-110) REVERT: r 47 SER cc_start: 0.8946 (OUTLIER) cc_final: 0.8644 (p) REVERT: r 56 SER cc_start: 0.9306 (m) cc_final: 0.9077 (p) REVERT: r 69 GLU cc_start: 0.8168 (tp30) cc_final: 0.7711 (tp30) REVERT: r 120 TRP cc_start: 0.7000 (m100) cc_final: 0.6588 (m100) REVERT: r 158 PHE cc_start: 0.8990 (OUTLIER) cc_final: 0.8697 (t80) REVERT: r 199 TYR cc_start: 0.8599 (t80) cc_final: 0.8351 (t80) REVERT: s 24 ARG cc_start: 0.7387 (mtt-85) cc_final: 0.7059 (mmt90) REVERT: s 93 GLN cc_start: 0.8225 (mm-40) cc_final: 0.7921 (mm110) REVERT: s 187 GLU cc_start: 0.7439 (mp0) cc_final: 0.7172 (mp0) REVERT: u 94 GLU cc_start: 0.7724 (tp30) cc_final: 0.7482 (tp30) REVERT: u 181 GLN cc_start: 0.8240 (tp40) cc_final: 0.8036 (tp40) REVERT: u 226 GLU cc_start: 0.7839 (mp0) cc_final: 0.7257 (mp0) REVERT: v 97 ARG cc_start: 0.7782 (tpp80) cc_final: 0.7578 (ttm170) REVERT: v 135 GLU cc_start: 0.8021 (OUTLIER) cc_final: 0.7783 (mp0) REVERT: v 167 GLU cc_start: 0.8366 (tm-30) cc_final: 0.7967 (tm-30) REVERT: v 197 MET cc_start: 0.8810 (mmm) cc_final: 0.8586 (mmm) REVERT: w 35 ASP cc_start: 0.8124 (m-30) cc_final: 0.7832 (m-30) REVERT: w 69 GLU cc_start: 0.8356 (tt0) cc_final: 0.8090 (tt0) REVERT: w 181 GLN cc_start: 0.8369 (tm-30) cc_final: 0.8165 (tp-100) REVERT: w 222 ASP cc_start: 0.7164 (t0) cc_final: 0.6904 (p0) REVERT: x 35 ASP cc_start: 0.8137 (m-30) cc_final: 0.7717 (m-30) REVERT: x 167 GLU cc_start: 0.8254 (tm-30) cc_final: 0.8026 (tm-30) REVERT: x 178 ASP cc_start: 0.7965 (t70) cc_final: 0.7683 (t70) REVERT: x 205 GLU cc_start: 0.8297 (mp0) cc_final: 0.7971 (mp0) REVERT: x 232 ASP cc_start: 0.9122 (OUTLIER) cc_final: 0.8920 (t0) REVERT: y 199 TYR cc_start: 0.8618 (t80) cc_final: 0.8384 (t80) REVERT: y 222 ASP cc_start: 0.7507 (p0) cc_final: 0.7144 (p0) REVERT: y 226 GLU cc_start: 0.8653 (mp0) cc_final: 0.8049 (mp0) REVERT: z 226 GLU cc_start: 0.8545 (mp0) cc_final: 0.8189 (mp0) REVERT: AA 93 GLN cc_start: 0.8252 (tm-30) cc_final: 0.7914 (pt0) REVERT: AA 199 TYR cc_start: 0.8794 (t80) cc_final: 0.8069 (t80) REVERT: AA 207 GLN cc_start: 0.8672 (tt0) cc_final: 0.8373 (tp-100) REVERT: AB 100 ARG cc_start: 0.7745 (tpp80) cc_final: 0.7260 (mtm-85) REVERT: AB 150 ASP cc_start: 0.7792 (m-30) cc_final: 0.7492 (m-30) REVERT: AB 196 LEU cc_start: 0.8863 (mm) cc_final: 0.8571 (tp) REVERT: AB 199 TYR cc_start: 0.8365 (t80) cc_final: 0.7401 (t80) REVERT: AC 24 ARG cc_start: 0.7235 (mtm180) cc_final: 0.6977 (mtm180) REVERT: AC 26 LYS cc_start: 0.8528 (tttp) cc_final: 0.8224 (ttmm) REVERT: AC 167 GLU cc_start: 0.8693 (tm-30) cc_final: 0.8165 (tm-30) REVERT: AD 55 ASP cc_start: 0.8676 (t0) cc_final: 0.8426 (t0) REVERT: AD 90 ASP cc_start: 0.8703 (t0) cc_final: 0.8392 (t0) REVERT: AD 188 LYS cc_start: 0.8653 (mmmt) cc_final: 0.8151 (mmtm) REVERT: AE 50 MET cc_start: 0.8618 (tpp) cc_final: 0.8150 (tpp) REVERT: AE 51 ARG cc_start: 0.8475 (tpp80) cc_final: 0.8200 (mmm160) REVERT: AE 100 ARG cc_start: 0.7607 (mtm110) cc_final: 0.7335 (mtm110) REVERT: AG 98 ARG cc_start: 0.7467 (ttm110) cc_final: 0.7207 (ttm110) REVERT: AG 178 ASP cc_start: 0.8051 (t70) cc_final: 0.7794 (t70) REVERT: AH 90 ASP cc_start: 0.8715 (t0) cc_final: 0.8414 (t0) REVERT: AH 98 ARG cc_start: 0.8383 (mtm110) cc_final: 0.8177 (mtm110) REVERT: AH 196 LEU cc_start: 0.9093 (tt) cc_final: 0.7976 (mm) REVERT: AH 200 GLU cc_start: 0.8390 (OUTLIER) cc_final: 0.8093 (mp0) REVERT: AH 207 GLN cc_start: 0.8421 (mt0) cc_final: 0.8115 (mt0) REVERT: AI 32 MET cc_start: 0.7992 (tpp) cc_final: 0.7784 (tpp) REVERT: AI 99 ASN cc_start: 0.7383 (m-40) cc_final: 0.6803 (t0) REVERT: AJ 55 ASP cc_start: 0.8827 (m-30) cc_final: 0.8416 (m-30) REVERT: AJ 206 CYS cc_start: 0.5847 (m) cc_final: 0.5248 (m) REVERT: AK 94 GLU cc_start: 0.7676 (tm-30) cc_final: 0.7383 (tm-30) REVERT: AK 150 ASP cc_start: 0.7945 (m-30) cc_final: 0.7674 (m-30) REVERT: AL 107 ASN cc_start: 0.8196 (p0) cc_final: 0.7896 (p0) REVERT: AL 226 GLU cc_start: 0.8153 (mp0) cc_final: 0.7604 (mp0) REVERT: AM 29 SER cc_start: 0.8873 (OUTLIER) cc_final: 0.8608 (p) REVERT: AM 93 GLN cc_start: 0.7826 (mm-40) cc_final: 0.7507 (mt0) REVERT: AM 100 ARG cc_start: 0.7716 (mmm-85) cc_final: 0.7284 (mtt180) REVERT: AM 107 ASN cc_start: 0.7764 (OUTLIER) cc_final: 0.7533 (p0) REVERT: AN 62 ARG cc_start: 0.8419 (ptm160) cc_final: 0.8180 (ptm160) REVERT: AN 135 GLU cc_start: 0.7907 (mm-30) cc_final: 0.7556 (mp0) REVERT: AN 162 ARG cc_start: 0.8782 (mmm-85) cc_final: 0.8563 (mtp85) REVERT: AO 175 ARG cc_start: 0.8958 (OUTLIER) cc_final: 0.7855 (ttp80) REVERT: AP 69 GLU cc_start: 0.8333 (tt0) cc_final: 0.8116 (tt0) REVERT: AP 86 THR cc_start: 0.9064 (m) cc_final: 0.8845 (m) REVERT: AQ 90 ASP cc_start: 0.8838 (t70) cc_final: 0.8536 (t0) REVERT: AQ 138 ARG cc_start: 0.8080 (ttm-80) cc_final: 0.7847 (ttm170) REVERT: AR 94 GLU cc_start: 0.8124 (tm-30) cc_final: 0.7862 (tm-30) REVERT: AR 226 GLU cc_start: 0.8505 (mp0) cc_final: 0.8250 (mp0) REVERT: AS 51 ARG cc_start: 0.8365 (mmm160) cc_final: 0.7950 (mmm160) REVERT: AS 55 ASP cc_start: 0.8793 (m-30) cc_final: 0.8451 (m-30) REVERT: AS 69 GLU cc_start: 0.8305 (tp30) cc_final: 0.7990 (tp30) REVERT: AT 90 ASP cc_start: 0.8401 (t0) cc_final: 0.8041 (t0) REVERT: AU 112 GLN cc_start: 0.9148 (OUTLIER) cc_final: 0.8823 (tp40) REVERT: AV 158 PHE cc_start: 0.7973 (t80) cc_final: 0.7763 (t80) REVERT: AV 178 ASP cc_start: 0.8639 (OUTLIER) cc_final: 0.8398 (t0) REVERT: AW 97 ARG cc_start: 0.7762 (tpp80) cc_final: 0.7519 (ttm170) REVERT: AY 146 GLU cc_start: 0.8040 (tt0) cc_final: 0.7828 (mt-10) REVERT: AY 150 ASP cc_start: 0.7533 (OUTLIER) cc_final: 0.7274 (t70) REVERT: AZ 111 ASP cc_start: 0.8442 (t0) cc_final: 0.8092 (t0) REVERT: A0 32 MET cc_start: 0.7937 (tpp) cc_final: 0.7722 (tpp) REVERT: A0 42 GLN cc_start: 0.8706 (OUTLIER) cc_final: 0.8373 (mt0) REVERT: A0 94 GLU cc_start: 0.7832 (tm-30) cc_final: 0.7441 (tm-30) REVERT: A0 146 GLU cc_start: 0.8157 (tt0) cc_final: 0.7816 (tt0) REVERT: A0 226 GLU cc_start: 0.8450 (mp0) cc_final: 0.8086 (mp0) outliers start: 554 outliers final: 405 residues processed: 4027 average time/residue: 1.1273 time to fit residues: 7991.2185 Evaluate side-chains 3882 residues out of total 16940 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 431 poor density : 3451 time to evaluate : 11.835 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 77 SER Chi-restraints excluded: chain A residue 93 GLN Chi-restraints excluded: chain A residue 160 THR Chi-restraints excluded: chain A residue 178 ASP Chi-restraints excluded: chain A residue 228 VAL Chi-restraints excluded: chain B residue 75 SER Chi-restraints excluded: chain B residue 160 THR Chi-restraints excluded: chain C residue 24 ARG Chi-restraints excluded: chain C residue 195 GLU Chi-restraints excluded: chain D residue 119 ASN Chi-restraints excluded: chain D residue 122 THR Chi-restraints excluded: chain D residue 135 GLU Chi-restraints excluded: chain E residue 119 ASN Chi-restraints excluded: chain E residue 135 GLU Chi-restraints excluded: chain E residue 160 THR Chi-restraints excluded: chain F residue 111 ASP Chi-restraints excluded: chain F residue 119 ASN Chi-restraints excluded: chain F residue 178 ASP Chi-restraints excluded: chain F residue 196 LEU Chi-restraints excluded: chain F residue 217 VAL Chi-restraints excluded: chain G residue 96 VAL Chi-restraints excluded: chain G residue 100 ARG Chi-restraints excluded: chain G residue 106 VAL Chi-restraints excluded: chain G residue 119 ASN Chi-restraints excluded: chain G residue 222 ASP Chi-restraints excluded: chain H residue 103 ASN Chi-restraints excluded: chain H residue 119 ASN Chi-restraints excluded: chain H residue 140 ILE Chi-restraints excluded: chain H residue 217 VAL Chi-restraints excluded: chain I residue 56 SER Chi-restraints excluded: chain I residue 183 SER Chi-restraints excluded: chain I residue 224 ILE Chi-restraints excluded: chain I residue 232 ASP Chi-restraints excluded: chain J residue 93 GLN Chi-restraints excluded: chain J residue 160 THR Chi-restraints excluded: chain J residue 223 VAL Chi-restraints excluded: chain J residue 232 ASP Chi-restraints excluded: chain K residue 32 MET Chi-restraints excluded: chain K residue 57 ILE Chi-restraints excluded: chain K residue 96 VAL Chi-restraints excluded: chain K residue 159 ASN Chi-restraints excluded: chain K residue 160 THR Chi-restraints excluded: chain K residue 210 ILE Chi-restraints excluded: chain L residue 2 VAL Chi-restraints excluded: chain L residue 27 SER Chi-restraints excluded: chain L residue 56 SER Chi-restraints excluded: chain L residue 96 VAL Chi-restraints excluded: chain L residue 106 VAL Chi-restraints excluded: chain L residue 206 CYS Chi-restraints excluded: chain L residue 213 LEU Chi-restraints excluded: chain L residue 217 VAL Chi-restraints excluded: chain M residue 64 ILE Chi-restraints excluded: chain M residue 128 LEU Chi-restraints excluded: chain M residue 134 ILE Chi-restraints excluded: chain M residue 135 GLU Chi-restraints excluded: chain M residue 196 LEU Chi-restraints excluded: chain M residue 213 LEU Chi-restraints excluded: chain M residue 217 VAL Chi-restraints excluded: chain M residue 221 SER Chi-restraints excluded: chain M residue 224 ILE Chi-restraints excluded: chain N residue 31 LYS Chi-restraints excluded: chain N residue 96 VAL Chi-restraints excluded: chain N residue 213 LEU Chi-restraints excluded: chain O residue 98 ARG Chi-restraints excluded: chain O residue 192 VAL Chi-restraints excluded: chain O residue 217 VAL Chi-restraints excluded: chain P residue 106 VAL Chi-restraints excluded: chain P residue 119 ASN Chi-restraints excluded: chain P residue 222 ASP Chi-restraints excluded: chain Q residue 96 VAL Chi-restraints excluded: chain Q residue 119 ASN Chi-restraints excluded: chain Q residue 135 GLU Chi-restraints excluded: chain Q residue 200 GLU Chi-restraints excluded: chain Q residue 201 ASN Chi-restraints excluded: chain Q residue 214 LYS Chi-restraints excluded: chain R residue 119 ASN Chi-restraints excluded: chain R residue 183 SER Chi-restraints excluded: chain R residue 208 SER Chi-restraints excluded: chain R residue 217 VAL Chi-restraints excluded: chain S residue 3 THR Chi-restraints excluded: chain S residue 47 SER Chi-restraints excluded: chain S residue 79 SER Chi-restraints excluded: chain S residue 234 ILE Chi-restraints excluded: chain T residue 3 THR Chi-restraints excluded: chain T residue 32 MET Chi-restraints excluded: chain T residue 57 ILE Chi-restraints excluded: chain T residue 96 VAL Chi-restraints excluded: chain T residue 159 ASN Chi-restraints excluded: chain T residue 203 ASN Chi-restraints excluded: chain U residue 106 VAL Chi-restraints excluded: chain U residue 119 ASN Chi-restraints excluded: chain U residue 122 THR Chi-restraints excluded: chain U residue 217 VAL Chi-restraints excluded: chain U residue 234 ILE Chi-restraints excluded: chain V residue 69 GLU Chi-restraints excluded: chain V residue 92 VAL Chi-restraints excluded: chain V residue 106 VAL Chi-restraints excluded: chain V residue 122 THR Chi-restraints excluded: chain V residue 129 MET Chi-restraints excluded: chain V residue 206 CYS Chi-restraints excluded: chain V residue 213 LEU Chi-restraints excluded: chain W residue 135 GLU Chi-restraints excluded: chain W residue 160 THR Chi-restraints excluded: chain W residue 208 SER Chi-restraints excluded: chain W residue 213 LEU Chi-restraints excluded: chain X residue 130 GLN Chi-restraints excluded: chain X residue 134 ILE Chi-restraints excluded: chain X residue 150 ASP Chi-restraints excluded: chain X residue 161 VAL Chi-restraints excluded: chain X residue 192 VAL Chi-restraints excluded: chain X residue 217 VAL Chi-restraints excluded: chain Z residue 96 VAL Chi-restraints excluded: chain Z residue 140 ILE Chi-restraints excluded: chain Z residue 165 SER Chi-restraints excluded: chain Z residue 192 VAL Chi-restraints excluded: chain Z residue 201 ASN Chi-restraints excluded: chain Z residue 213 LEU Chi-restraints excluded: chain Z residue 214 LYS Chi-restraints excluded: chain 0 residue 33 LEU Chi-restraints excluded: chain 0 residue 47 SER Chi-restraints excluded: chain 0 residue 57 ILE Chi-restraints excluded: chain 0 residue 93 GLN Chi-restraints excluded: chain 0 residue 96 VAL Chi-restraints excluded: chain 0 residue 106 VAL Chi-restraints excluded: chain 0 residue 109 ASP Chi-restraints excluded: chain 0 residue 119 ASN Chi-restraints excluded: chain 0 residue 161 VAL Chi-restraints excluded: chain 0 residue 217 VAL Chi-restraints excluded: chain 1 residue 3 THR Chi-restraints excluded: chain 1 residue 69 GLU Chi-restraints excluded: chain 1 residue 96 VAL Chi-restraints excluded: chain 1 residue 160 THR Chi-restraints excluded: chain 1 residue 166 LYS Chi-restraints excluded: chain 1 residue 178 ASP Chi-restraints excluded: chain 2 residue 2 VAL Chi-restraints excluded: chain 2 residue 32 MET Chi-restraints excluded: chain 2 residue 96 VAL Chi-restraints excluded: chain 3 residue 107 ASN Chi-restraints excluded: chain 3 residue 119 ASN Chi-restraints excluded: chain 3 residue 122 THR Chi-restraints excluded: chain 3 residue 184 ILE Chi-restraints excluded: chain 3 residue 217 VAL Chi-restraints excluded: chain 4 residue 119 ASN Chi-restraints excluded: chain 4 residue 135 GLU Chi-restraints excluded: chain 4 residue 183 SER Chi-restraints excluded: chain 4 residue 213 LEU Chi-restraints excluded: chain 5 residue 94 GLU Chi-restraints excluded: chain 5 residue 134 ILE Chi-restraints excluded: chain 5 residue 135 GLU Chi-restraints excluded: chain 5 residue 213 LEU Chi-restraints excluded: chain 6 residue 192 VAL Chi-restraints excluded: chain 6 residue 217 VAL Chi-restraints excluded: chain 6 residue 221 SER Chi-restraints excluded: chain 7 residue 26 LYS Chi-restraints excluded: chain 7 residue 107 ASN Chi-restraints excluded: chain 7 residue 135 GLU Chi-restraints excluded: chain 7 residue 176 LEU Chi-restraints excluded: chain 7 residue 222 ASP Chi-restraints excluded: chain 8 residue 64 ILE Chi-restraints excluded: chain 8 residue 165 SER Chi-restraints excluded: chain 8 residue 184 ILE Chi-restraints excluded: chain 8 residue 217 VAL Chi-restraints excluded: chain 9 residue 92 VAL Chi-restraints excluded: chain 9 residue 93 GLN Chi-restraints excluded: chain 9 residue 96 VAL Chi-restraints excluded: chain 9 residue 120 TRP Chi-restraints excluded: chain 9 residue 217 VAL Chi-restraints excluded: chain 9 residue 232 ASP Chi-restraints excluded: chain a residue 3 THR Chi-restraints excluded: chain a residue 47 SER Chi-restraints excluded: chain a residue 103 ASN Chi-restraints excluded: chain a residue 160 THR Chi-restraints excluded: chain a residue 178 ASP Chi-restraints excluded: chain a residue 196 LEU Chi-restraints excluded: chain b residue 2 VAL Chi-restraints excluded: chain b residue 75 SER Chi-restraints excluded: chain b residue 96 VAL Chi-restraints excluded: chain b residue 97 ARG Chi-restraints excluded: chain b residue 103 ASN Chi-restraints excluded: chain b residue 159 ASN Chi-restraints excluded: chain b residue 160 THR Chi-restraints excluded: chain b residue 193 ILE Chi-restraints excluded: chain b residue 196 LEU Chi-restraints excluded: chain c residue 3 THR Chi-restraints excluded: chain c residue 196 LEU Chi-restraints excluded: chain d residue 55 ASP Chi-restraints excluded: chain d residue 92 VAL Chi-restraints excluded: chain d residue 135 GLU Chi-restraints excluded: chain e residue 135 GLU Chi-restraints excluded: chain e residue 176 LEU Chi-restraints excluded: chain e residue 183 SER Chi-restraints excluded: chain f residue 96 VAL Chi-restraints excluded: chain f residue 109 ASP Chi-restraints excluded: chain f residue 119 ASN Chi-restraints excluded: chain f residue 217 VAL Chi-restraints excluded: chain g residue 97 ARG Chi-restraints excluded: chain g residue 134 ILE Chi-restraints excluded: chain g residue 176 LEU Chi-restraints excluded: chain h residue 64 ILE Chi-restraints excluded: chain h residue 106 VAL Chi-restraints excluded: chain h residue 140 ILE Chi-restraints excluded: chain h residue 165 SER Chi-restraints excluded: chain h residue 167 GLU Chi-restraints excluded: chain h residue 178 ASP Chi-restraints excluded: chain h residue 217 VAL Chi-restraints excluded: chain i residue 47 SER Chi-restraints excluded: chain i residue 119 ASN Chi-restraints excluded: chain i residue 128 LEU Chi-restraints excluded: chain i residue 221 SER Chi-restraints excluded: chain j residue 114 LEU Chi-restraints excluded: chain j residue 116 ILE Chi-restraints excluded: chain j residue 149 GLN Chi-restraints excluded: chain j residue 160 THR Chi-restraints excluded: chain j residue 231 CYS Chi-restraints excluded: chain k residue 57 ILE Chi-restraints excluded: chain k residue 96 VAL Chi-restraints excluded: chain k residue 147 LYS Chi-restraints excluded: chain k residue 160 THR Chi-restraints excluded: chain k residue 196 LEU Chi-restraints excluded: chain k residue 206 CYS Chi-restraints excluded: chain k residue 223 VAL Chi-restraints excluded: chain l residue 32 MET Chi-restraints excluded: chain l residue 75 SER Chi-restraints excluded: chain l residue 119 ASN Chi-restraints excluded: chain m residue 106 VAL Chi-restraints excluded: chain m residue 119 ASN Chi-restraints excluded: chain m residue 134 ILE Chi-restraints excluded: chain m residue 213 LEU Chi-restraints excluded: chain m residue 221 SER Chi-restraints excluded: chain n residue 74 SER Chi-restraints excluded: chain n residue 128 LEU Chi-restraints excluded: chain n residue 135 GLU Chi-restraints excluded: chain n residue 160 THR Chi-restraints excluded: chain n residue 188 LYS Chi-restraints excluded: chain o residue 106 VAL Chi-restraints excluded: chain o residue 217 VAL Chi-restraints excluded: chain p residue 56 SER Chi-restraints excluded: chain p residue 119 ASN Chi-restraints excluded: chain p residue 176 LEU Chi-restraints excluded: chain p residue 223 VAL Chi-restraints excluded: chain q residue 96 VAL Chi-restraints excluded: chain r residue 47 SER Chi-restraints excluded: chain r residue 119 ASN Chi-restraints excluded: chain r residue 158 PHE Chi-restraints excluded: chain r residue 159 ASN Chi-restraints excluded: chain s residue 3 THR Chi-restraints excluded: chain s residue 32 MET Chi-restraints excluded: chain s residue 96 VAL Chi-restraints excluded: chain t residue 96 VAL Chi-restraints excluded: chain t residue 159 ASN Chi-restraints excluded: chain t residue 193 ILE Chi-restraints excluded: chain t residue 224 ILE Chi-restraints excluded: chain u residue 56 SER Chi-restraints excluded: chain u residue 107 ASN Chi-restraints excluded: chain u residue 119 ASN Chi-restraints excluded: chain u residue 184 ILE Chi-restraints excluded: chain u residue 205 GLU Chi-restraints excluded: chain u residue 221 SER Chi-restraints excluded: chain v residue 108 ILE Chi-restraints excluded: chain v residue 135 GLU Chi-restraints excluded: chain v residue 213 LEU Chi-restraints excluded: chain w residue 128 LEU Chi-restraints excluded: chain w residue 134 ILE Chi-restraints excluded: chain w residue 135 GLU Chi-restraints excluded: chain w residue 224 ILE Chi-restraints excluded: chain w residue 231 CYS Chi-restraints excluded: chain w residue 234 ILE Chi-restraints excluded: chain x residue 31 LYS Chi-restraints excluded: chain x residue 208 SER Chi-restraints excluded: chain x residue 232 ASP Chi-restraints excluded: chain y residue 56 SER Chi-restraints excluded: chain y residue 96 VAL Chi-restraints excluded: chain y residue 149 GLN Chi-restraints excluded: chain y residue 200 GLU Chi-restraints excluded: chain y residue 223 VAL Chi-restraints excluded: chain y residue 232 ASP Chi-restraints excluded: chain z residue 67 ASP Chi-restraints excluded: chain z residue 93 GLN Chi-restraints excluded: chain z residue 96 VAL Chi-restraints excluded: chain z residue 123 ILE Chi-restraints excluded: chain z residue 141 CYS Chi-restraints excluded: chain z residue 192 VAL Chi-restraints excluded: chain z residue 217 VAL Chi-restraints excluded: chain AA residue 96 VAL Chi-restraints excluded: chain AA residue 106 VAL Chi-restraints excluded: chain AA residue 119 ASN Chi-restraints excluded: chain AA residue 158 PHE Chi-restraints excluded: chain AA residue 193 ILE Chi-restraints excluded: chain AA residue 224 ILE Chi-restraints excluded: chain AB residue 32 MET Chi-restraints excluded: chain AB residue 47 SER Chi-restraints excluded: chain AB residue 96 VAL Chi-restraints excluded: chain AB residue 116 ILE Chi-restraints excluded: chain AB residue 160 THR Chi-restraints excluded: chain AB residue 176 LEU Chi-restraints excluded: chain AC residue 2 VAL Chi-restraints excluded: chain AC residue 57 ILE Chi-restraints excluded: chain AC residue 149 GLN Chi-restraints excluded: chain AC residue 159 ASN Chi-restraints excluded: chain AD residue 119 ASN Chi-restraints excluded: chain AD residue 217 VAL Chi-restraints excluded: chain AD residue 232 ASP Chi-restraints excluded: chain AE residue 27 SER Chi-restraints excluded: chain AE residue 61 HIS Chi-restraints excluded: chain AE residue 213 LEU Chi-restraints excluded: chain AF residue 36 MET Chi-restraints excluded: chain AF residue 135 GLU Chi-restraints excluded: chain AF residue 223 VAL Chi-restraints excluded: chain AF residue 231 CYS Chi-restraints excluded: chain AG residue 47 SER Chi-restraints excluded: chain AG residue 77 SER Chi-restraints excluded: chain AG residue 93 GLN Chi-restraints excluded: chain AG residue 106 VAL Chi-restraints excluded: chain AG residue 109 ASP Chi-restraints excluded: chain AG residue 161 VAL Chi-restraints excluded: chain AG residue 213 LEU Chi-restraints excluded: chain AG residue 217 VAL Chi-restraints excluded: chain AH residue 96 VAL Chi-restraints excluded: chain AH residue 200 GLU Chi-restraints excluded: chain AH residue 213 LEU Chi-restraints excluded: chain AH residue 222 ASP Chi-restraints excluded: chain AH residue 223 VAL Chi-restraints excluded: chain AH residue 232 ASP Chi-restraints excluded: chain AI residue 93 GLN Chi-restraints excluded: chain AI residue 96 VAL Chi-restraints excluded: chain AI residue 193 ILE Chi-restraints excluded: chain AI residue 196 LEU Chi-restraints excluded: chain AJ residue 29 SER Chi-restraints excluded: chain AJ residue 96 VAL Chi-restraints excluded: chain AJ residue 103 ASN Chi-restraints excluded: chain AJ residue 119 ASN Chi-restraints excluded: chain AJ residue 165 SER Chi-restraints excluded: chain AK residue 32 MET Chi-restraints excluded: chain AK residue 57 ILE Chi-restraints excluded: chain AK residue 82 LEU Chi-restraints excluded: chain AK residue 96 VAL Chi-restraints excluded: chain AK residue 196 LEU Chi-restraints excluded: chain AK residue 223 VAL Chi-restraints excluded: chain AL residue 2 VAL Chi-restraints excluded: chain AL residue 103 ASN Chi-restraints excluded: chain AL residue 109 ASP Chi-restraints excluded: chain AL residue 160 THR Chi-restraints excluded: chain AM residue 3 THR Chi-restraints excluded: chain AM residue 29 SER Chi-restraints excluded: chain AM residue 35 ASP Chi-restraints excluded: chain AM residue 56 SER Chi-restraints excluded: chain AM residue 107 ASN Chi-restraints excluded: chain AM residue 119 ASN Chi-restraints excluded: chain AM residue 178 ASP Chi-restraints excluded: chain AM residue 232 ASP Chi-restraints excluded: chain AN residue 213 LEU Chi-restraints excluded: chain AN residue 221 SER Chi-restraints excluded: chain AN residue 228 VAL Chi-restraints excluded: chain AO residue 108 ILE Chi-restraints excluded: chain AO residue 114 LEU Chi-restraints excluded: chain AO residue 175 ARG Chi-restraints excluded: chain AO residue 178 ASP Chi-restraints excluded: chain AO residue 196 LEU Chi-restraints excluded: chain AO residue 206 CYS Chi-restraints excluded: chain AP residue 29 SER Chi-restraints excluded: chain AP residue 96 VAL Chi-restraints excluded: chain AP residue 103 ASN Chi-restraints excluded: chain AP residue 119 ASN Chi-restraints excluded: chain AP residue 122 THR Chi-restraints excluded: chain AP residue 217 VAL Chi-restraints excluded: chain AQ residue 119 ASN Chi-restraints excluded: chain AQ residue 176 LEU Chi-restraints excluded: chain AQ residue 210 ILE Chi-restraints excluded: chain AQ residue 213 LEU Chi-restraints excluded: chain AQ residue 223 VAL Chi-restraints excluded: chain AQ residue 232 ASP Chi-restraints excluded: chain AR residue 53 LEU Chi-restraints excluded: chain AR residue 93 GLN Chi-restraints excluded: chain AR residue 96 VAL Chi-restraints excluded: chain AR residue 217 VAL Chi-restraints excluded: chain AS residue 96 VAL Chi-restraints excluded: chain AS residue 103 ASN Chi-restraints excluded: chain AS residue 122 THR Chi-restraints excluded: chain AS residue 150 ASP Chi-restraints excluded: chain AS residue 187 GLU Chi-restraints excluded: chain AT residue 114 LEU Chi-restraints excluded: chain AT residue 140 ILE Chi-restraints excluded: chain AT residue 160 THR Chi-restraints excluded: chain AT residue 196 LEU Chi-restraints excluded: chain AT residue 223 VAL Chi-restraints excluded: chain AU residue 2 VAL Chi-restraints excluded: chain AU residue 96 VAL Chi-restraints excluded: chain AU residue 112 GLN Chi-restraints excluded: chain AU residue 114 LEU Chi-restraints excluded: chain AU residue 157 SER Chi-restraints excluded: chain AU residue 210 ILE Chi-restraints excluded: chain AV residue 32 MET Chi-restraints excluded: chain AV residue 57 ILE Chi-restraints excluded: chain AV residue 178 ASP Chi-restraints excluded: chain AV residue 234 ILE Chi-restraints excluded: chain AW residue 69 GLU Chi-restraints excluded: chain AW residue 74 SER Chi-restraints excluded: chain AW residue 103 ASN Chi-restraints excluded: chain AW residue 106 VAL Chi-restraints excluded: chain AW residue 119 ASN Chi-restraints excluded: chain AW residue 128 LEU Chi-restraints excluded: chain AW residue 213 LEU Chi-restraints excluded: chain AW residue 221 SER Chi-restraints excluded: chain AX residue 74 SER Chi-restraints excluded: chain AX residue 114 LEU Chi-restraints excluded: chain AX residue 128 LEU Chi-restraints excluded: chain AX residue 160 THR Chi-restraints excluded: chain AY residue 26 LYS Chi-restraints excluded: chain AY residue 93 GLN Chi-restraints excluded: chain AY residue 96 VAL Chi-restraints excluded: chain AY residue 106 VAL Chi-restraints excluded: chain AY residue 107 ASN Chi-restraints excluded: chain AY residue 119 ASN Chi-restraints excluded: chain AY residue 150 ASP Chi-restraints excluded: chain AY residue 217 VAL Chi-restraints excluded: chain AZ residue 119 ASN Chi-restraints excluded: chain AZ residue 217 VAL Chi-restraints excluded: chain AZ residue 223 VAL Chi-restraints excluded: chain A0 residue 42 GLN Chi-restraints excluded: chain A0 residue 96 VAL Chi-restraints excluded: chain A0 residue 103 ASN Chi-restraints excluded: chain A0 residue 140 ILE Chi-restraints excluded: chain A0 residue 178 ASP Chi-restraints excluded: chain A0 residue 211 LYS Chi-restraints excluded: chain A0 residue 213 LEU Chi-restraints excluded: chain A0 residue 217 VAL Chi-restraints excluded: chain A1 residue 64 ILE Chi-restraints excluded: chain A1 residue 75 SER Chi-restraints excluded: chain A1 residue 103 ASN Chi-restraints excluded: chain A1 residue 161 VAL Chi-restraints excluded: chain A1 residue 187 GLU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1970 random chunks: chunk 1727 optimal weight: 0.1980 chunk 1819 optimal weight: 0.6980 chunk 1659 optimal weight: 0.8980 chunk 1769 optimal weight: 5.9990 chunk 1818 optimal weight: 1.9990 chunk 1064 optimal weight: 3.9990 chunk 770 optimal weight: 1.9990 chunk 1389 optimal weight: 2.9990 chunk 542 optimal weight: 1.9990 chunk 1598 optimal weight: 10.0000 chunk 1673 optimal weight: 8.9990 overall best weight: 1.1584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 93 GLN G 103 ASN ** G 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 119 ASN ** I 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 99 ASN ** P 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 201 ASN T 149 GLN U 203 ASN U 207 GLN ** W 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 42 GLN 0 95 GLN ** 1 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 119 ASN ** 2 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 103 ASN ** 7 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 93 GLN b 119 ASN c 119 ASN ** f 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 46 ASN ** i 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 149 GLN ** j 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** s 125 GLN ** s 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 163 GLN t 119 ASN ** t 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 118 GLN y 149 GLN z 46 ASN ** z 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AA 46 ASN ** AA 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 149 GLN AC 203 ASN AD 95 GLN AD 136 GLN AD 203 ASN ** AE 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AH 159 ASN AI 42 GLN ** AI 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AJ 181 GLN ** AK 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AL 149 GLN AN 59 HIS ** AO 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AQ 159 ASN ** AQ 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AR 130 GLN ** AR 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AS 61 HIS ** AS 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AT 181 GLN ** AU 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A0 130 GLN A1 46 ASN Total number of N/Q/H flips: 40 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8256 moved from start: 1.2197 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.060 159190 Z= 0.210 Angle : 0.615 13.468 215450 Z= 0.315 Chirality : 0.043 0.230 23340 Planarity : 0.005 0.060 28100 Dihedral : 3.996 30.870 21336 Min Nonbonded Distance : 2.137 Molprobity Statistics. All-atom Clashscore : 8.95 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.75 % Favored : 97.25 % Rotamer: Outliers : 2.34 % Allowed : 23.70 % Favored : 73.96 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.44 % 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: -0.53 (0.06), residues: 19500 helix: 0.47 (0.05), residues: 12530 sheet: 0.61 (0.23), residues: 570 loop : -2.07 (0.07), residues: 6400 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.055 0.001 TRPA1 120 HIS 0.003 0.000 HIS N 61 PHE 0.022 0.001 PHE c 158 TYR 0.028 0.001 TYRAU 199 ARG 0.015 0.001 ARGAD 98 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 39000 Ramachandran restraints generated. 19500 Oldfield, 0 Emsley, 19500 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 39000 Ramachandran restraints generated. 19500 Oldfield, 0 Emsley, 19500 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4069 residues out of total 16940 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 395 poor density : 3674 time to evaluate : 12.021 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: A 197 MET cc_start: 0.8563 (mmt) cc_final: 0.8086 (mmt) REVERT: A 199 TYR cc_start: 0.8959 (t80) cc_final: 0.8607 (t80) REVERT: B 24 ARG cc_start: 0.7286 (mtm110) cc_final: 0.6831 (mtm180) REVERT: B 35 ASP cc_start: 0.8221 (p0) cc_final: 0.7957 (p0) REVERT: B 90 ASP cc_start: 0.8681 (t0) cc_final: 0.8207 (t0) REVERT: B 118 GLN cc_start: 0.8476 (tp40) cc_final: 0.8134 (tp-100) REVERT: C 55 ASP cc_start: 0.8579 (t0) cc_final: 0.8175 (t0) REVERT: C 111 ASP cc_start: 0.8164 (m-30) cc_final: 0.7674 (t0) REVERT: D 51 ARG cc_start: 0.8460 (mmm160) cc_final: 0.8140 (mtp85) REVERT: D 135 GLU cc_start: 0.8171 (OUTLIER) cc_final: 0.7547 (mp0) REVERT: E 55 ASP cc_start: 0.8145 (m-30) cc_final: 0.7713 (m-30) REVERT: E 109 ASP cc_start: 0.8090 (p0) cc_final: 0.7732 (p0) REVERT: E 135 GLU cc_start: 0.7734 (OUTLIER) cc_final: 0.7063 (mp0) REVERT: E 234 ILE cc_start: 0.8710 (mm) cc_final: 0.8308 (mm) REVERT: F 135 GLU cc_start: 0.8036 (tm-30) cc_final: 0.7678 (tm-30) REVERT: G 90 ASP cc_start: 0.8701 (t0) cc_final: 0.8402 (t0) REVERT: G 97 ARG cc_start: 0.8521 (mtm110) cc_final: 0.8151 (ttp-110) REVERT: H 111 ASP cc_start: 0.7943 (m-30) cc_final: 0.7535 (t0) REVERT: H 197 MET cc_start: 0.8191 (mmm) cc_final: 0.7770 (mtp) REVERT: H 224 ILE cc_start: 0.8887 (mt) cc_final: 0.8640 (mm) REVERT: I 98 ARG cc_start: 0.8068 (mtm-85) cc_final: 0.7602 (mtm110) REVERT: J 197 MET cc_start: 0.8579 (mmt) cc_final: 0.8224 (mmt) REVERT: J 199 TYR cc_start: 0.8866 (t80) cc_final: 0.8258 (t80) REVERT: K 94 GLU cc_start: 0.7419 (tm-30) cc_final: 0.7177 (tm-30) REVERT: K 97 ARG cc_start: 0.7931 (ttm-80) cc_final: 0.7620 (ttm170) REVERT: L 55 ASP cc_start: 0.8478 (t0) cc_final: 0.8104 (t0) REVERT: L 158 PHE cc_start: 0.7617 (t80) cc_final: 0.7131 (t80) REVERT: L 182 LYS cc_start: 0.8141 (ttpp) cc_final: 0.7812 (ttmm) REVERT: L 196 LEU cc_start: 0.8635 (tp) cc_final: 0.8414 (tp) REVERT: L 226 GLU cc_start: 0.7909 (mp0) cc_final: 0.7189 (mp0) REVERT: M 94 GLU cc_start: 0.7918 (tm-30) cc_final: 0.7537 (tp30) REVERT: M 135 GLU cc_start: 0.8050 (OUTLIER) cc_final: 0.7468 (mp0) REVERT: M 222 ASP cc_start: 0.7774 (p0) cc_final: 0.7550 (p0) REVERT: N 55 ASP cc_start: 0.7911 (m-30) cc_final: 0.7676 (m-30) REVERT: N 93 GLN cc_start: 0.8384 (mm-40) cc_final: 0.8174 (mt0) REVERT: O 99 ASN cc_start: 0.8220 (OUTLIER) cc_final: 0.7905 (t0) REVERT: O 136 GLN cc_start: 0.7959 (mm-40) cc_final: 0.7689 (mt0) REVERT: P 90 ASP cc_start: 0.8752 (t0) cc_final: 0.8400 (t0) REVERT: Q 69 GLU cc_start: 0.8140 (tt0) cc_final: 0.7739 (tt0) REVERT: Q 132 GLU cc_start: 0.8042 (tp30) cc_final: 0.7695 (tp30) REVERT: Q 200 GLU cc_start: 0.7780 (OUTLIER) cc_final: 0.7417 (mp0) REVERT: Q 213 LEU cc_start: 0.8876 (pt) cc_final: 0.8357 (tt) REVERT: Q 226 GLU cc_start: 0.8594 (mp0) cc_final: 0.8323 (mp0) REVERT: R 69 GLU cc_start: 0.8227 (tp30) cc_final: 0.7941 (tp30) REVERT: R 178 ASP cc_start: 0.8451 (t0) cc_final: 0.8238 (t0) REVERT: S 149 GLN cc_start: 0.7796 (mt0) cc_final: 0.7553 (mt0) REVERT: S 191 LYS cc_start: 0.8546 (ptmt) cc_final: 0.8322 (ttmm) REVERT: S 206 CYS cc_start: 0.6025 (m) cc_final: 0.5483 (m) REVERT: T 7 MET cc_start: 0.6876 (tmm) cc_final: 0.6191 (tpp) REVERT: T 35 ASP cc_start: 0.8094 (p0) cc_final: 0.7769 (p0) REVERT: T 100 ARG cc_start: 0.7667 (tpp80) cc_final: 0.6998 (mtm-85) REVERT: T 226 GLU cc_start: 0.7775 (mp0) cc_final: 0.7522 (mp0) REVERT: U 98 ARG cc_start: 0.6982 (ttp80) cc_final: 0.6774 (ttm110) REVERT: U 213 LEU cc_start: 0.8377 (mt) cc_final: 0.8017 (mp) REVERT: U 226 GLU cc_start: 0.8229 (mp0) cc_final: 0.7805 (mp0) REVERT: V 135 GLU cc_start: 0.8182 (mp0) cc_final: 0.7646 (mp0) REVERT: V 205 GLU cc_start: 0.8328 (mp0) cc_final: 0.8106 (mp0) REVERT: V 227 TYR cc_start: 0.8940 (m-10) cc_final: 0.8574 (m-10) REVERT: W 213 LEU cc_start: 0.9304 (OUTLIER) cc_final: 0.8984 (tt) REVERT: W 226 GLU cc_start: 0.8450 (mp0) cc_final: 0.8182 (mp0) REVERT: X 90 ASP cc_start: 0.8578 (t70) cc_final: 0.8369 (t0) REVERT: X 111 ASP cc_start: 0.8139 (m-30) cc_final: 0.7828 (p0) REVERT: Z 97 ARG cc_start: 0.7690 (ttp-110) cc_final: 0.7313 (ttp-110) REVERT: Z 135 GLU cc_start: 0.8025 (mt-10) cc_final: 0.7699 (mp0) REVERT: Z 197 MET cc_start: 0.8372 (tpp) cc_final: 0.8160 (mmm) REVERT: Z 226 GLU cc_start: 0.8578 (mp0) cc_final: 0.8301 (mp0) REVERT: 0 46 ASN cc_start: 0.8781 (m-40) cc_final: 0.8542 (m-40) REVERT: 0 61 HIS cc_start: 0.8348 (m90) cc_final: 0.8053 (m90) REVERT: 0 66 TYR cc_start: 0.9173 (t80) cc_final: 0.8846 (t80) REVERT: 0 143 ARG cc_start: 0.8958 (OUTLIER) cc_final: 0.8561 (tpt170) REVERT: 2 94 GLU cc_start: 0.7543 (tm-30) cc_final: 0.7264 (tm-30) REVERT: 2 97 ARG cc_start: 0.7523 (ttm-80) cc_final: 0.7256 (ttm170) REVERT: 2 100 ARG cc_start: 0.7778 (mmp80) cc_final: 0.7224 (mtt90) REVERT: 4 90 ASP cc_start: 0.8711 (t70) cc_final: 0.8464 (t0) REVERT: 4 222 ASP cc_start: 0.7608 (p0) cc_final: 0.7071 (p0) REVERT: 4 226 GLU cc_start: 0.7962 (mp0) cc_final: 0.7215 (mp0) REVERT: 5 93 GLN cc_start: 0.8325 (mm110) cc_final: 0.7984 (mt0) REVERT: 5 94 GLU cc_start: 0.7251 (OUTLIER) cc_final: 0.6359 (mp0) REVERT: 5 135 GLU cc_start: 0.7850 (OUTLIER) cc_final: 0.7564 (mp0) REVERT: 5 166 LYS cc_start: 0.8464 (pttt) cc_final: 0.8251 (ptpp) REVERT: 6 61 HIS cc_start: 0.8500 (m90) cc_final: 0.8210 (m170) REVERT: 7 26 LYS cc_start: 0.8112 (OUTLIER) cc_final: 0.7760 (ttpp) REVERT: 7 100 ARG cc_start: 0.7986 (mtt90) cc_final: 0.7584 (mmp-170) REVERT: 7 135 GLU cc_start: 0.7788 (OUTLIER) cc_final: 0.7579 (mp0) REVERT: 8 66 TYR cc_start: 0.8768 (t80) cc_final: 0.8546 (t80) REVERT: 8 97 ARG cc_start: 0.8077 (ttp80) cc_final: 0.7763 (ttp-110) REVERT: 8 130 GLN cc_start: 0.7323 (tp-100) cc_final: 0.7074 (tp-100) REVERT: 9 94 GLU cc_start: 0.8147 (tp30) cc_final: 0.7830 (tp30) REVERT: 9 98 ARG cc_start: 0.8114 (ttm-80) cc_final: 0.7503 (mtm110) REVERT: 9 166 LYS cc_start: 0.8932 (mmtt) cc_final: 0.8615 (mmtm) REVERT: 9 206 CYS cc_start: 0.7178 (m) cc_final: 0.6608 (m) REVERT: a 32 MET cc_start: 0.7997 (ttm) cc_final: 0.7792 (ttm) REVERT: c 226 GLU cc_start: 0.8215 (mp0) cc_final: 0.7659 (mp0) REVERT: d 90 ASP cc_start: 0.8493 (t70) cc_final: 0.7816 (t0) REVERT: d 135 GLU cc_start: 0.8086 (OUTLIER) cc_final: 0.7676 (mp0) REVERT: d 211 LYS cc_start: 0.8865 (tptm) cc_final: 0.8555 (tttm) REVERT: e 226 GLU cc_start: 0.8443 (mm-30) cc_final: 0.8146 (mp0) REVERT: f 25 TYR cc_start: 0.7443 (t80) cc_final: 0.6952 (t80) REVERT: f 69 GLU cc_start: 0.8381 (tt0) cc_final: 0.8153 (tt0) REVERT: g 32 MET cc_start: 0.8042 (ttm) cc_final: 0.7818 (ttm) REVERT: g 203 ASN cc_start: 0.8491 (p0) cc_final: 0.8127 (p0) REVERT: h 66 TYR cc_start: 0.8995 (t80) cc_final: 0.8684 (t80) REVERT: h 94 GLU cc_start: 0.7985 (tm-30) cc_final: 0.7552 (tm-30) REVERT: h 143 ARG cc_start: 0.8938 (mmm160) cc_final: 0.8616 (tpt170) REVERT: h 167 GLU cc_start: 0.8489 (OUTLIER) cc_final: 0.7910 (tt0) REVERT: i 51 ARG cc_start: 0.8534 (mmm160) cc_final: 0.8207 (mmm160) REVERT: i 55 ASP cc_start: 0.8837 (m-30) cc_final: 0.8409 (m-30) REVERT: i 166 LYS cc_start: 0.8871 (mmtt) cc_final: 0.8500 (mmtm) REVERT: j 90 ASP cc_start: 0.8308 (t0) cc_final: 0.7981 (t0) REVERT: j 109 ASP cc_start: 0.8347 (p0) cc_final: 0.8083 (p0) REVERT: j 111 ASP cc_start: 0.7937 (m-30) cc_final: 0.7532 (m-30) REVERT: k 34 LYS cc_start: 0.8873 (tttt) cc_final: 0.8622 (ttmt) REVERT: k 89 ILE cc_start: 0.8811 (mm) cc_final: 0.8516 (mt) REVERT: k 226 GLU cc_start: 0.8332 (mp0) cc_final: 0.7555 (mp0) REVERT: l 55 ASP cc_start: 0.8479 (t0) cc_final: 0.8155 (t0) REVERT: m 162 ARG cc_start: 0.8603 (mtp85) cc_final: 0.8342 (mtp85) REVERT: m 205 GLU cc_start: 0.8230 (mp0) cc_final: 0.7881 (mp0) REVERT: m 226 GLU cc_start: 0.7917 (mp0) cc_final: 0.7580 (mp0) REVERT: n 55 ASP cc_start: 0.8164 (m-30) cc_final: 0.7869 (m-30) REVERT: n 222 ASP cc_start: 0.7736 (t0) cc_final: 0.7171 (p0) REVERT: o 118 GLN cc_start: 0.7023 (pp30) cc_final: 0.6537 (tm-30) REVERT: o 226 GLU cc_start: 0.8238 (mm-30) cc_final: 0.7718 (mm-30) REVERT: p 93 GLN cc_start: 0.8574 (mm110) cc_final: 0.8153 (mt0) REVERT: p 205 GLU cc_start: 0.7816 (pm20) cc_final: 0.7595 (pm20) REVERT: q 135 GLU cc_start: 0.8221 (mm-30) cc_final: 0.7925 (mp0) REVERT: q 226 GLU cc_start: 0.8381 (mp0) cc_final: 0.8122 (mp0) REVERT: r 47 SER cc_start: 0.8976 (OUTLIER) cc_final: 0.8700 (p) REVERT: r 56 SER cc_start: 0.9255 (m) cc_final: 0.8999 (p) REVERT: r 69 GLU cc_start: 0.8193 (tp30) cc_final: 0.7645 (tp30) REVERT: r 120 TRP cc_start: 0.7057 (m100) cc_final: 0.6560 (m100) REVERT: r 135 GLU cc_start: 0.8440 (tm-30) cc_final: 0.8034 (tt0) REVERT: r 158 PHE cc_start: 0.9016 (OUTLIER) cc_final: 0.8660 (t80) REVERT: r 206 CYS cc_start: 0.6732 (m) cc_final: 0.6065 (m) REVERT: s 24 ARG cc_start: 0.7397 (mtt-85) cc_final: 0.7049 (mmt90) REVERT: s 187 GLU cc_start: 0.7507 (mp0) cc_final: 0.7262 (mp0) REVERT: t 167 GLU cc_start: 0.8435 (tm-30) cc_final: 0.8159 (tm-30) REVERT: t 197 MET cc_start: 0.8845 (mmt) cc_final: 0.8500 (mmm) REVERT: t 226 GLU cc_start: 0.8006 (mp0) cc_final: 0.7631 (mp0) REVERT: u 226 GLU cc_start: 0.7879 (mp0) cc_final: 0.7354 (mp0) REVERT: v 197 MET cc_start: 0.8814 (mmm) cc_final: 0.8462 (mmm) REVERT: w 35 ASP cc_start: 0.8090 (m-30) cc_final: 0.7885 (m-30) REVERT: w 69 GLU cc_start: 0.8352 (tt0) cc_final: 0.8092 (tt0) REVERT: x 31 LYS cc_start: 0.7938 (OUTLIER) cc_final: 0.6874 (ttpt) REVERT: x 32 MET cc_start: 0.7752 (tpp) cc_final: 0.7493 (ttm) REVERT: x 35 ASP cc_start: 0.8109 (m-30) cc_final: 0.7704 (m-30) REVERT: x 167 GLU cc_start: 0.8171 (tm-30) cc_final: 0.7914 (tm-30) REVERT: x 178 ASP cc_start: 0.7712 (t70) cc_final: 0.7507 (t70) REVERT: x 205 GLU cc_start: 0.8257 (mp0) cc_final: 0.7967 (mp0) REVERT: y 226 GLU cc_start: 0.8657 (mp0) cc_final: 0.8134 (mp0) REVERT: z 94 GLU cc_start: 0.7985 (tm-30) cc_final: 0.7544 (tp30) REVERT: z 197 MET cc_start: 0.8350 (mmm) cc_final: 0.8097 (tpt) REVERT: z 226 GLU cc_start: 0.8627 (mp0) cc_final: 0.8242 (mp0) REVERT: AA 93 GLN cc_start: 0.8187 (tm-30) cc_final: 0.7903 (pt0) REVERT: AA 135 GLU cc_start: 0.8118 (tm-30) cc_final: 0.7909 (tt0) REVERT: AA 199 TYR cc_start: 0.8704 (t80) cc_final: 0.7934 (t80) REVERT: AA 207 GLN cc_start: 0.8453 (tt0) cc_final: 0.8164 (tp-100) REVERT: AB 100 ARG cc_start: 0.7650 (tpp80) cc_final: 0.7273 (mtm-85) REVERT: AB 196 LEU cc_start: 0.9017 (OUTLIER) cc_final: 0.8813 (tp) REVERT: AB 199 TYR cc_start: 0.8336 (t80) cc_final: 0.7377 (t80) REVERT: AC 26 LYS cc_start: 0.8534 (tttp) cc_final: 0.8232 (ttmm) REVERT: AC 226 GLU cc_start: 0.8379 (mp0) cc_final: 0.8101 (mp0) REVERT: AD 55 ASP cc_start: 0.8619 (t0) cc_final: 0.8054 (t0) REVERT: AD 90 ASP cc_start: 0.8590 (t0) cc_final: 0.8377 (t0) REVERT: AD 135 GLU cc_start: 0.7541 (mp0) cc_final: 0.7307 (mp0) REVERT: AE 50 MET cc_start: 0.8620 (tpp) cc_final: 0.8218 (tpp) REVERT: AE 51 ARG cc_start: 0.8579 (tpp80) cc_final: 0.8187 (mtp85) REVERT: AE 62 ARG cc_start: 0.8179 (ttm-80) cc_final: 0.7841 (ptm160) REVERT: AE 100 ARG cc_start: 0.7572 (mtm110) cc_final: 0.7359 (mtm110) REVERT: AG 35 ASP cc_start: 0.7870 (m-30) cc_final: 0.7554 (m-30) REVERT: AG 178 ASP cc_start: 0.7938 (t70) cc_final: 0.7690 (t70) REVERT: AH 90 ASP cc_start: 0.8673 (t0) cc_final: 0.8409 (t0) REVERT: AH 98 ARG cc_start: 0.8348 (mtm110) cc_final: 0.8136 (mtm110) REVERT: AH 196 LEU cc_start: 0.9114 (tt) cc_final: 0.8014 (mm) REVERT: AH 200 GLU cc_start: 0.8424 (OUTLIER) cc_final: 0.8176 (mp0) REVERT: AJ 55 ASP cc_start: 0.8807 (m-30) cc_final: 0.8413 (m-30) REVERT: AL 107 ASN cc_start: 0.8154 (p0) cc_final: 0.7932 (p0) REVERT: AL 226 GLU cc_start: 0.8163 (mp0) cc_final: 0.7761 (mp0) REVERT: AM 29 SER cc_start: 0.8826 (OUTLIER) cc_final: 0.8577 (p) REVERT: AM 55 ASP cc_start: 0.8082 (t0) cc_final: 0.7748 (t0) REVERT: AM 93 GLN cc_start: 0.7800 (mm-40) cc_final: 0.7531 (mt0) REVERT: AM 100 ARG cc_start: 0.7811 (mmm-85) cc_final: 0.7433 (mtt180) REVERT: AN 135 GLU cc_start: 0.7982 (mm-30) cc_final: 0.7571 (mp0) REVERT: AN 149 GLN cc_start: 0.8467 (mt0) cc_final: 0.8174 (mt0) REVERT: AO 175 ARG cc_start: 0.8882 (OUTLIER) cc_final: 0.7824 (ttp80) REVERT: AO 226 GLU cc_start: 0.8395 (mm-30) cc_final: 0.8112 (mp0) REVERT: AP 35 ASP cc_start: 0.8005 (m-30) cc_final: 0.7617 (m-30) REVERT: AQ 90 ASP cc_start: 0.8806 (t70) cc_final: 0.8506 (t0) REVERT: AR 62 ARG cc_start: 0.6997 (ttm-80) cc_final: 0.6598 (ttm-80) REVERT: AR 94 GLU cc_start: 0.8072 (tm-30) cc_final: 0.7778 (tm-30) REVERT: AR 200 GLU cc_start: 0.8174 (mp0) cc_final: 0.7924 (mp0) REVERT: AR 226 GLU cc_start: 0.8474 (mp0) cc_final: 0.8180 (mp0) REVERT: AS 51 ARG cc_start: 0.8366 (mmm160) cc_final: 0.8018 (mmm160) REVERT: AS 55 ASP cc_start: 0.8740 (m-30) cc_final: 0.8375 (m-30) REVERT: AS 61 HIS cc_start: 0.7863 (OUTLIER) cc_final: 0.7208 (m90) REVERT: AS 69 GLU cc_start: 0.8330 (tp30) cc_final: 0.8037 (tp30) REVERT: AS 97 ARG cc_start: 0.7424 (ttp-110) cc_final: 0.7154 (ttp-110) REVERT: AS 129 MET cc_start: 0.6975 (tpp) cc_final: 0.6071 (mtp) REVERT: AT 146 GLU cc_start: 0.7936 (tt0) cc_final: 0.7571 (mt-10) REVERT: AT 150 ASP cc_start: 0.8064 (m-30) cc_final: 0.7780 (m-30) REVERT: AU 24 ARG cc_start: 0.7683 (mtm110) cc_final: 0.7345 (mtm110) REVERT: AU 89 ILE cc_start: 0.8805 (mm) cc_final: 0.8582 (mt) REVERT: AU 112 GLN cc_start: 0.9108 (OUTLIER) cc_final: 0.8864 (tp40) REVERT: AV 181 GLN cc_start: 0.8185 (tm-30) cc_final: 0.7979 (tp40) REVERT: AV 226 GLU cc_start: 0.8328 (mm-30) cc_final: 0.7753 (mp0) REVERT: AV 232 ASP cc_start: 0.8712 (t0) cc_final: 0.8464 (t0) REVERT: AW 97 ARG cc_start: 0.7749 (tpp80) cc_final: 0.7532 (ttm170) REVERT: AX 103 ASN cc_start: 0.8571 (p0) cc_final: 0.8332 (p0) REVERT: AX 226 GLU cc_start: 0.8308 (mm-30) cc_final: 0.7999 (mp0) REVERT: AY 150 ASP cc_start: 0.7497 (OUTLIER) cc_final: 0.7233 (t70) REVERT: AY 226 GLU cc_start: 0.8156 (mm-30) cc_final: 0.7802 (mm-30) REVERT: A0 32 MET cc_start: 0.7882 (tpp) cc_final: 0.7679 (tpp) REVERT: A0 42 GLN cc_start: 0.8634 (tt0) cc_final: 0.8398 (mt0) REVERT: A0 146 GLU cc_start: 0.8113 (tt0) cc_final: 0.7710 (tt0) REVERT: A0 226 GLU cc_start: 0.8361 (mp0) cc_final: 0.7979 (mp0) REVERT: A1 166 LYS cc_start: 0.8860 (mmtt) cc_final: 0.8597 (mmtm) outliers start: 395 outliers final: 310 residues processed: 3898 average time/residue: 1.1294 time to fit residues: 7754.5781 Evaluate side-chains 3804 residues out of total 16940 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 333 poor density : 3471 time to evaluate : 11.172 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 77 SER Chi-restraints excluded: chain A residue 160 THR Chi-restraints excluded: chain A residue 178 ASP Chi-restraints excluded: chain A residue 228 VAL Chi-restraints excluded: chain B residue 75 SER Chi-restraints excluded: chain B residue 160 THR Chi-restraints excluded: chain C residue 24 ARG Chi-restraints excluded: chain C residue 195 GLU Chi-restraints excluded: chain D residue 119 ASN Chi-restraints excluded: chain D residue 122 THR Chi-restraints excluded: chain D residue 135 GLU Chi-restraints excluded: chain E residue 119 ASN Chi-restraints excluded: chain E residue 135 GLU Chi-restraints excluded: chain E residue 160 THR Chi-restraints excluded: chain F residue 111 ASP Chi-restraints excluded: chain F residue 119 ASN Chi-restraints excluded: chain F residue 178 ASP Chi-restraints excluded: chain F residue 217 VAL Chi-restraints excluded: chain G residue 103 ASN Chi-restraints excluded: chain G residue 119 ASN Chi-restraints excluded: chain G residue 222 ASP Chi-restraints excluded: chain H residue 103 ASN Chi-restraints excluded: chain H residue 119 ASN Chi-restraints excluded: chain H residue 217 VAL Chi-restraints excluded: chain I residue 183 SER Chi-restraints excluded: chain J residue 93 GLN Chi-restraints excluded: chain J residue 160 THR Chi-restraints excluded: chain J residue 200 GLU Chi-restraints excluded: chain J residue 223 VAL Chi-restraints excluded: chain J residue 232 ASP Chi-restraints excluded: chain K residue 32 MET Chi-restraints excluded: chain K residue 57 ILE Chi-restraints excluded: chain K residue 96 VAL Chi-restraints excluded: chain K residue 159 ASN Chi-restraints excluded: chain K residue 160 THR Chi-restraints excluded: chain K residue 210 ILE Chi-restraints excluded: chain L residue 27 SER Chi-restraints excluded: chain L residue 56 SER Chi-restraints excluded: chain L residue 96 VAL Chi-restraints excluded: chain L residue 107 ASN Chi-restraints excluded: chain L residue 206 CYS Chi-restraints excluded: chain L residue 213 LEU Chi-restraints excluded: chain L residue 217 VAL Chi-restraints excluded: chain M residue 64 ILE Chi-restraints excluded: chain M residue 128 LEU Chi-restraints excluded: chain M residue 134 ILE Chi-restraints excluded: chain M residue 135 GLU Chi-restraints excluded: chain M residue 213 LEU Chi-restraints excluded: chain M residue 221 SER Chi-restraints excluded: chain M residue 224 ILE Chi-restraints excluded: chain N residue 96 VAL Chi-restraints excluded: chain N residue 213 LEU Chi-restraints excluded: chain O residue 93 GLN Chi-restraints excluded: chain O residue 96 VAL Chi-restraints excluded: chain O residue 99 ASN Chi-restraints excluded: chain O residue 192 VAL Chi-restraints excluded: chain O residue 217 VAL Chi-restraints excluded: chain P residue 106 VAL Chi-restraints excluded: chain P residue 222 ASP Chi-restraints excluded: chain Q residue 96 VAL Chi-restraints excluded: chain Q residue 119 ASN Chi-restraints excluded: chain Q residue 135 GLU Chi-restraints excluded: chain Q residue 193 ILE Chi-restraints excluded: chain Q residue 200 GLU Chi-restraints excluded: chain Q residue 201 ASN Chi-restraints excluded: chain Q residue 214 LYS Chi-restraints excluded: chain R residue 119 ASN Chi-restraints excluded: chain R residue 208 SER Chi-restraints excluded: chain S residue 3 THR Chi-restraints excluded: chain S residue 47 SER Chi-restraints excluded: chain S residue 234 ILE Chi-restraints excluded: chain T residue 3 THR Chi-restraints excluded: chain T residue 32 MET Chi-restraints excluded: chain T residue 57 ILE Chi-restraints excluded: chain T residue 96 VAL Chi-restraints excluded: chain T residue 159 ASN Chi-restraints excluded: chain T residue 178 ASP Chi-restraints excluded: chain T residue 203 ASN Chi-restraints excluded: chain U residue 106 VAL Chi-restraints excluded: chain U residue 122 THR Chi-restraints excluded: chain U residue 217 VAL Chi-restraints excluded: chain V residue 122 THR Chi-restraints excluded: chain V residue 213 LEU Chi-restraints excluded: chain W residue 135 GLU Chi-restraints excluded: chain W residue 208 SER Chi-restraints excluded: chain W residue 213 LEU Chi-restraints excluded: chain X residue 134 ILE Chi-restraints excluded: chain X residue 150 ASP Chi-restraints excluded: chain X residue 192 VAL Chi-restraints excluded: chain X residue 217 VAL Chi-restraints excluded: chain Z residue 165 SER Chi-restraints excluded: chain Z residue 201 ASN Chi-restraints excluded: chain Z residue 214 LYS Chi-restraints excluded: chain 0 residue 47 SER Chi-restraints excluded: chain 0 residue 57 ILE Chi-restraints excluded: chain 0 residue 96 VAL Chi-restraints excluded: chain 0 residue 106 VAL Chi-restraints excluded: chain 0 residue 143 ARG Chi-restraints excluded: chain 0 residue 161 VAL Chi-restraints excluded: chain 1 residue 3 THR Chi-restraints excluded: chain 1 residue 69 GLU Chi-restraints excluded: chain 1 residue 160 THR Chi-restraints excluded: chain 1 residue 166 LYS Chi-restraints excluded: chain 1 residue 178 ASP Chi-restraints excluded: chain 2 residue 2 VAL Chi-restraints excluded: chain 2 residue 32 MET Chi-restraints excluded: chain 2 residue 96 VAL Chi-restraints excluded: chain 3 residue 107 ASN Chi-restraints excluded: chain 3 residue 119 ASN Chi-restraints excluded: chain 3 residue 184 ILE Chi-restraints excluded: chain 3 residue 217 VAL Chi-restraints excluded: chain 4 residue 135 GLU Chi-restraints excluded: chain 4 residue 183 SER Chi-restraints excluded: chain 4 residue 213 LEU Chi-restraints excluded: chain 5 residue 94 GLU Chi-restraints excluded: chain 5 residue 135 GLU Chi-restraints excluded: chain 5 residue 213 LEU Chi-restraints excluded: chain 6 residue 192 VAL Chi-restraints excluded: chain 6 residue 217 VAL Chi-restraints excluded: chain 6 residue 221 SER Chi-restraints excluded: chain 7 residue 26 LYS Chi-restraints excluded: chain 7 residue 135 GLU Chi-restraints excluded: chain 7 residue 176 LEU Chi-restraints excluded: chain 7 residue 222 ASP Chi-restraints excluded: chain 8 residue 64 ILE Chi-restraints excluded: chain 8 residue 165 SER Chi-restraints excluded: chain 8 residue 217 VAL Chi-restraints excluded: chain 9 residue 92 VAL Chi-restraints excluded: chain 9 residue 96 VAL Chi-restraints excluded: chain 9 residue 128 LEU Chi-restraints excluded: chain 9 residue 217 VAL Chi-restraints excluded: chain 9 residue 232 ASP Chi-restraints excluded: chain a residue 3 THR Chi-restraints excluded: chain a residue 47 SER Chi-restraints excluded: chain b residue 2 VAL Chi-restraints excluded: chain b residue 75 SER Chi-restraints excluded: chain b residue 96 VAL Chi-restraints excluded: chain b residue 103 ASN Chi-restraints excluded: chain b residue 160 THR Chi-restraints excluded: chain b residue 193 ILE Chi-restraints excluded: chain c residue 3 THR Chi-restraints excluded: chain d residue 55 ASP Chi-restraints excluded: chain d residue 92 VAL Chi-restraints excluded: chain d residue 119 ASN Chi-restraints excluded: chain d residue 135 GLU Chi-restraints excluded: chain e residue 135 GLU Chi-restraints excluded: chain e residue 176 LEU Chi-restraints excluded: chain f residue 96 VAL Chi-restraints excluded: chain f residue 109 ASP Chi-restraints excluded: chain f residue 119 ASN Chi-restraints excluded: chain f residue 217 VAL Chi-restraints excluded: chain g residue 134 ILE Chi-restraints excluded: chain g residue 176 LEU Chi-restraints excluded: chain h residue 106 VAL Chi-restraints excluded: chain h residue 140 ILE Chi-restraints excluded: chain h residue 167 GLU Chi-restraints excluded: chain h residue 178 ASP Chi-restraints excluded: chain h residue 217 VAL Chi-restraints excluded: chain i residue 47 SER Chi-restraints excluded: chain i residue 119 ASN Chi-restraints excluded: chain i residue 128 LEU Chi-restraints excluded: chain j residue 114 LEU Chi-restraints excluded: chain j residue 116 ILE Chi-restraints excluded: chain j residue 160 THR Chi-restraints excluded: chain j residue 231 CYS Chi-restraints excluded: chain k residue 57 ILE Chi-restraints excluded: chain k residue 96 VAL Chi-restraints excluded: chain k residue 147 LYS Chi-restraints excluded: chain k residue 160 THR Chi-restraints excluded: chain k residue 206 CYS Chi-restraints excluded: chain k residue 223 VAL Chi-restraints excluded: chain l residue 32 MET Chi-restraints excluded: chain l residue 75 SER Chi-restraints excluded: chain l residue 119 ASN Chi-restraints excluded: chain l residue 206 CYS Chi-restraints excluded: chain m residue 119 ASN Chi-restraints excluded: chain m residue 135 GLU Chi-restraints excluded: chain n residue 74 SER Chi-restraints excluded: chain n residue 128 LEU Chi-restraints excluded: chain n residue 135 GLU Chi-restraints excluded: chain n residue 188 LYS Chi-restraints excluded: chain o residue 106 VAL Chi-restraints excluded: chain o residue 217 VAL Chi-restraints excluded: chain p residue 56 SER Chi-restraints excluded: chain p residue 119 ASN Chi-restraints excluded: chain p residue 176 LEU Chi-restraints excluded: chain r residue 47 SER Chi-restraints excluded: chain r residue 158 PHE Chi-restraints excluded: chain s residue 3 THR Chi-restraints excluded: chain s residue 32 MET Chi-restraints excluded: chain s residue 96 VAL Chi-restraints excluded: chain t residue 96 VAL Chi-restraints excluded: chain t residue 201 ASN Chi-restraints excluded: chain u residue 56 SER Chi-restraints excluded: chain u residue 119 ASN Chi-restraints excluded: chain u residue 184 ILE Chi-restraints excluded: chain u residue 234 ILE Chi-restraints excluded: chain v residue 213 LEU Chi-restraints excluded: chain v residue 221 SER Chi-restraints excluded: chain w residue 135 GLU Chi-restraints excluded: chain w residue 231 CYS Chi-restraints excluded: chain x residue 31 LYS Chi-restraints excluded: chain x residue 232 ASP Chi-restraints excluded: chain y residue 56 SER Chi-restraints excluded: chain y residue 149 GLN Chi-restraints excluded: chain y residue 232 ASP Chi-restraints excluded: chain z residue 93 GLN Chi-restraints excluded: chain z residue 96 VAL Chi-restraints excluded: chain z residue 123 ILE Chi-restraints excluded: chain z residue 141 CYS Chi-restraints excluded: chain z residue 217 VAL Chi-restraints excluded: chain AA residue 96 VAL Chi-restraints excluded: chain AA residue 106 VAL Chi-restraints excluded: chain AA residue 119 ASN Chi-restraints excluded: chain AB residue 32 MET Chi-restraints excluded: chain AB residue 47 SER Chi-restraints excluded: chain AB residue 77 SER Chi-restraints excluded: chain AB residue 96 VAL Chi-restraints excluded: chain AB residue 176 LEU Chi-restraints excluded: chain AB residue 196 LEU Chi-restraints excluded: chain AC residue 2 VAL Chi-restraints excluded: chain AC residue 57 ILE Chi-restraints excluded: chain AC residue 149 GLN Chi-restraints excluded: chain AC residue 203 ASN Chi-restraints excluded: chain AD residue 119 ASN Chi-restraints excluded: chain AD residue 217 VAL Chi-restraints excluded: chain AD residue 232 ASP Chi-restraints excluded: chain AE residue 213 LEU Chi-restraints excluded: chain AF residue 36 MET Chi-restraints excluded: chain AF residue 135 GLU Chi-restraints excluded: chain AF residue 223 VAL Chi-restraints excluded: chain AF residue 231 CYS Chi-restraints excluded: chain AG residue 47 SER Chi-restraints excluded: chain AG residue 77 SER Chi-restraints excluded: chain AG residue 93 GLN Chi-restraints excluded: chain AG residue 106 VAL Chi-restraints excluded: chain AG residue 161 VAL Chi-restraints excluded: chain AG residue 213 LEU Chi-restraints excluded: chain AG residue 217 VAL Chi-restraints excluded: chain AH residue 96 VAL Chi-restraints excluded: chain AH residue 200 GLU Chi-restraints excluded: chain AH residue 222 ASP Chi-restraints excluded: chain AH residue 223 VAL Chi-restraints excluded: chain AI residue 193 ILE Chi-restraints excluded: chain AJ residue 29 SER Chi-restraints excluded: chain AJ residue 93 GLN Chi-restraints excluded: chain AJ residue 96 VAL Chi-restraints excluded: chain AJ residue 103 ASN Chi-restraints excluded: chain AJ residue 165 SER Chi-restraints excluded: chain AJ residue 232 ASP Chi-restraints excluded: chain AK residue 57 ILE Chi-restraints excluded: chain AK residue 82 LEU Chi-restraints excluded: chain AK residue 96 VAL Chi-restraints excluded: chain AL residue 2 VAL Chi-restraints excluded: chain AL residue 103 ASN Chi-restraints excluded: chain AL residue 109 ASP Chi-restraints excluded: chain AM residue 3 THR Chi-restraints excluded: chain AM residue 29 SER Chi-restraints excluded: chain AM residue 35 ASP Chi-restraints excluded: chain AM residue 56 SER Chi-restraints excluded: chain AM residue 119 ASN Chi-restraints excluded: chain AM residue 178 ASP Chi-restraints excluded: chain AM residue 232 ASP Chi-restraints excluded: chain AM residue 234 ILE Chi-restraints excluded: chain AN residue 213 LEU Chi-restraints excluded: chain AN residue 221 SER Chi-restraints excluded: chain AN residue 228 VAL Chi-restraints excluded: chain AO residue 108 ILE Chi-restraints excluded: chain AO residue 114 LEU Chi-restraints excluded: chain AO residue 175 ARG Chi-restraints excluded: chain AO residue 178 ASP Chi-restraints excluded: chain AO residue 206 CYS Chi-restraints excluded: chain AP residue 29 SER Chi-restraints excluded: chain AP residue 96 VAL Chi-restraints excluded: chain AP residue 119 ASN Chi-restraints excluded: chain AP residue 150 ASP Chi-restraints excluded: chain AP residue 217 VAL Chi-restraints excluded: chain AQ residue 96 VAL Chi-restraints excluded: chain AQ residue 119 ASN Chi-restraints excluded: chain AQ residue 176 LEU Chi-restraints excluded: chain AQ residue 213 LEU Chi-restraints excluded: chain AQ residue 223 VAL Chi-restraints excluded: chain AR residue 93 GLN Chi-restraints excluded: chain AR residue 96 VAL Chi-restraints excluded: chain AR residue 217 VAL Chi-restraints excluded: chain AS residue 61 HIS Chi-restraints excluded: chain AS residue 96 VAL Chi-restraints excluded: chain AS residue 103 ASN Chi-restraints excluded: chain AS residue 122 THR Chi-restraints excluded: chain AT residue 140 ILE Chi-restraints excluded: chain AT residue 160 THR Chi-restraints excluded: chain AT residue 223 VAL Chi-restraints excluded: chain AU residue 96 VAL Chi-restraints excluded: chain AU residue 103 ASN Chi-restraints excluded: chain AU residue 112 GLN Chi-restraints excluded: chain AU residue 114 LEU Chi-restraints excluded: chain AU residue 210 ILE Chi-restraints excluded: chain AV residue 32 MET Chi-restraints excluded: chain AV residue 57 ILE Chi-restraints excluded: chain AV residue 234 ILE Chi-restraints excluded: chain AW residue 74 SER Chi-restraints excluded: chain AW residue 103 ASN Chi-restraints excluded: chain AW residue 106 VAL Chi-restraints excluded: chain AW residue 119 ASN Chi-restraints excluded: chain AW residue 128 LEU Chi-restraints excluded: chain AW residue 213 LEU Chi-restraints excluded: chain AW residue 221 SER Chi-restraints excluded: chain AX residue 74 SER Chi-restraints excluded: chain AX residue 114 LEU Chi-restraints excluded: chain AX residue 128 LEU Chi-restraints excluded: chain AX residue 160 THR Chi-restraints excluded: chain AX residue 196 LEU Chi-restraints excluded: chain AY residue 28 PHE Chi-restraints excluded: chain AY residue 93 GLN Chi-restraints excluded: chain AY residue 96 VAL Chi-restraints excluded: chain AY residue 107 ASN Chi-restraints excluded: chain AY residue 119 ASN Chi-restraints excluded: chain AY residue 150 ASP Chi-restraints excluded: chain AY residue 217 VAL Chi-restraints excluded: chain AZ residue 119 ASN Chi-restraints excluded: chain AZ residue 217 VAL Chi-restraints excluded: chain AZ residue 223 VAL Chi-restraints excluded: chain A0 residue 96 VAL Chi-restraints excluded: chain A0 residue 103 ASN Chi-restraints excluded: chain A0 residue 140 ILE Chi-restraints excluded: chain A0 residue 178 ASP Chi-restraints excluded: chain A0 residue 211 LYS Chi-restraints excluded: chain A0 residue 217 VAL Chi-restraints excluded: chain A1 residue 64 ILE Chi-restraints excluded: chain A1 residue 75 SER Chi-restraints excluded: chain A1 residue 103 ASN Chi-restraints excluded: chain A1 residue 161 VAL Chi-restraints excluded: chain A1 residue 187 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1970 random chunks: chunk 1763 optimal weight: 3.9990 chunk 1161 optimal weight: 2.9990 chunk 1871 optimal weight: 9.9990 chunk 1141 optimal weight: 0.9980 chunk 887 optimal weight: 1.9990 chunk 1300 optimal weight: 1.9990 chunk 1962 optimal weight: 0.0770 chunk 1806 optimal weight: 0.4980 chunk 1562 optimal weight: 6.9990 chunk 162 optimal weight: 0.5980 chunk 1207 optimal weight: 0.9980 overall best weight: 0.6338 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 93 GLN G 103 ASN ** I 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 103 ASN ** N 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 99 ASN ** P 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 46 ASN ** S 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 149 GLN U 207 GLN ** W 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 201 ASN 0 42 GLN ** 0 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 119 ASN ** 1 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 149 GLN 1 159 ASN 1 201 ASN 2 93 GLN 2 119 ASN ** 2 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 119 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 103 ASN 9 46 ASN ** 9 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 93 GLN b 201 ASN c 119 ASN ** d 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 46 ASN ** i 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 159 ASN t 93 GLN ** w 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 149 GLN ** z 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AA 99 ASN ** AC 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 203 ASN ** AD 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AD 201 ASN AD 203 ASN AE 61 HIS ** AE 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AF 112 GLN ** AF 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AH 46 ASN ** AH 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AL 119 ASN ** AO 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AW 159 ASN ** AW 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A0 130 GLN Total number of N/Q/H flips: 34 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8227 moved from start: 1.2277 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.051 159190 Z= 0.186 Angle : 0.612 14.158 215450 Z= 0.314 Chirality : 0.042 0.251 23340 Planarity : 0.005 0.061 28100 Dihedral : 3.875 30.397 21335 Min Nonbonded Distance : 2.140 Molprobity Statistics. All-atom Clashscore : 9.01 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.65 % Favored : 97.35 % Rotamer: Outliers : 1.89 % Allowed : 24.51 % Favored : 73.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.44 % 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: -0.31 (0.06), residues: 19500 helix: 0.64 (0.05), residues: 12550 sheet: 0.37 (0.21), residues: 650 loop : -1.97 (0.07), residues: 6300 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.044 0.001 TRPA1 120 HIS 0.015 0.000 HISAS 61 PHE 0.026 0.001 PHE c 158 TYR 0.043 0.001 TYR m 227 ARG 0.015 0.001 ARGAD 98 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 39000 Ramachandran restraints generated. 19500 Oldfield, 0 Emsley, 19500 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 39000 Ramachandran restraints generated. 19500 Oldfield, 0 Emsley, 19500 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3947 residues out of total 16940 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 318 poor density : 3629 time to evaluate : 11.238 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: A 197 MET cc_start: 0.8491 (mmt) cc_final: 0.8052 (mmt) REVERT: A 199 TYR cc_start: 0.8943 (t80) cc_final: 0.8590 (t80) REVERT: B 24 ARG cc_start: 0.7240 (mtm110) cc_final: 0.6728 (mtm180) REVERT: B 35 ASP cc_start: 0.8207 (p0) cc_final: 0.7931 (p0) REVERT: B 118 GLN cc_start: 0.8478 (tp40) cc_final: 0.8148 (tp-100) REVERT: C 24 ARG cc_start: 0.7264 (OUTLIER) cc_final: 0.7048 (mtt-85) REVERT: C 55 ASP cc_start: 0.8546 (t0) cc_final: 0.8148 (t0) REVERT: C 97 ARG cc_start: 0.7716 (ttm110) cc_final: 0.7420 (ttp80) REVERT: C 111 ASP cc_start: 0.8147 (m-30) cc_final: 0.7666 (t0) REVERT: D 51 ARG cc_start: 0.8443 (mmm160) cc_final: 0.8134 (mtp85) REVERT: D 135 GLU cc_start: 0.8162 (OUTLIER) cc_final: 0.7555 (mp0) REVERT: E 55 ASP cc_start: 0.8170 (m-30) cc_final: 0.7746 (m-30) REVERT: E 109 ASP cc_start: 0.7927 (p0) cc_final: 0.7302 (p0) REVERT: E 111 ASP cc_start: 0.7781 (p0) cc_final: 0.7560 (p0) REVERT: E 135 GLU cc_start: 0.7710 (OUTLIER) cc_final: 0.7049 (mp0) REVERT: E 234 ILE cc_start: 0.8685 (mm) cc_final: 0.8329 (mm) REVERT: F 135 GLU cc_start: 0.7994 (tm-30) cc_final: 0.7636 (tm-30) REVERT: F 213 LEU cc_start: 0.8593 (mp) cc_final: 0.8393 (mp) REVERT: G 90 ASP cc_start: 0.8689 (t0) cc_final: 0.8374 (t0) REVERT: G 97 ARG cc_start: 0.8498 (mtm110) cc_final: 0.8136 (ttp-110) REVERT: G 98 ARG cc_start: 0.8171 (mtm-85) cc_final: 0.7905 (mtm-85) REVERT: H 111 ASP cc_start: 0.7884 (m-30) cc_final: 0.7524 (t0) REVERT: H 197 MET cc_start: 0.8128 (mmm) cc_final: 0.7764 (mtp) REVERT: H 224 ILE cc_start: 0.8850 (mt) cc_final: 0.8640 (mm) REVERT: I 55 ASP cc_start: 0.8583 (m-30) cc_final: 0.8313 (m-30) REVERT: I 98 ARG cc_start: 0.8031 (mtm-85) cc_final: 0.7592 (mtm110) REVERT: I 206 CYS cc_start: 0.6123 (m) cc_final: 0.5336 (m) REVERT: J 197 MET cc_start: 0.8542 (mmt) cc_final: 0.8220 (mmt) REVERT: J 199 TYR cc_start: 0.8840 (t80) cc_final: 0.8209 (t80) REVERT: K 94 GLU cc_start: 0.7401 (tm-30) cc_final: 0.7183 (tm-30) REVERT: K 97 ARG cc_start: 0.7942 (ttm-80) cc_final: 0.7633 (ttm170) REVERT: L 55 ASP cc_start: 0.8416 (t0) cc_final: 0.8020 (t0) REVERT: L 158 PHE cc_start: 0.7718 (t80) cc_final: 0.7333 (t80) REVERT: L 182 LYS cc_start: 0.8069 (ttpp) cc_final: 0.7759 (ttmm) REVERT: L 226 GLU cc_start: 0.7856 (mp0) cc_final: 0.7169 (mp0) REVERT: M 90 ASP cc_start: 0.8472 (t0) cc_final: 0.8148 (t0) REVERT: M 94 GLU cc_start: 0.7907 (tm-30) cc_final: 0.7525 (tp30) REVERT: M 135 GLU cc_start: 0.8035 (OUTLIER) cc_final: 0.7454 (mp0) REVERT: M 222 ASP cc_start: 0.7754 (p0) cc_final: 0.7533 (p0) REVERT: N 51 ARG cc_start: 0.8173 (tpt90) cc_final: 0.7917 (mtp85) REVERT: O 69 GLU cc_start: 0.8388 (tt0) cc_final: 0.8099 (tt0) REVERT: O 99 ASN cc_start: 0.8270 (OUTLIER) cc_final: 0.7930 (t0) REVERT: O 111 ASP cc_start: 0.8150 (m-30) cc_final: 0.7895 (p0) REVERT: P 90 ASP cc_start: 0.8759 (t0) cc_final: 0.8404 (t0) REVERT: Q 69 GLU cc_start: 0.8137 (tt0) cc_final: 0.7745 (tt0) REVERT: Q 132 GLU cc_start: 0.8094 (tp30) cc_final: 0.7767 (tp30) REVERT: Q 200 GLU cc_start: 0.7740 (OUTLIER) cc_final: 0.7398 (mp0) REVERT: Q 213 LEU cc_start: 0.8885 (pt) cc_final: 0.8368 (tt) REVERT: Q 226 GLU cc_start: 0.8586 (mp0) cc_final: 0.8277 (mp0) REVERT: R 69 GLU cc_start: 0.8234 (tp30) cc_final: 0.7967 (tp30) REVERT: R 178 ASP cc_start: 0.8398 (t0) cc_final: 0.8194 (t0) REVERT: S 149 GLN cc_start: 0.7767 (mt0) cc_final: 0.7542 (mt0) REVERT: T 7 MET cc_start: 0.6865 (tmm) cc_final: 0.6234 (tpp) REVERT: T 36 MET cc_start: 0.8773 (tpp) cc_final: 0.8386 (tpt) REVERT: T 89 ILE cc_start: 0.8755 (mm) cc_final: 0.8437 (mt) REVERT: T 100 ARG cc_start: 0.7712 (tpp80) cc_final: 0.7015 (mtm-85) REVERT: T 226 GLU cc_start: 0.7752 (mp0) cc_final: 0.7536 (mp0) REVERT: U 205 GLU cc_start: 0.8633 (mp0) cc_final: 0.8418 (mp0) REVERT: U 213 LEU cc_start: 0.8334 (mt) cc_final: 0.7963 (mp) REVERT: U 226 GLU cc_start: 0.8185 (mp0) cc_final: 0.7830 (mp0) REVERT: V 135 GLU cc_start: 0.8180 (OUTLIER) cc_final: 0.7508 (mp0) REVERT: V 227 TYR cc_start: 0.8864 (m-10) cc_final: 0.8525 (m-10) REVERT: W 213 LEU cc_start: 0.9288 (OUTLIER) cc_final: 0.8996 (tt) REVERT: W 226 GLU cc_start: 0.8461 (mp0) cc_final: 0.8180 (mp0) REVERT: X 90 ASP cc_start: 0.8595 (t70) cc_final: 0.8382 (t0) REVERT: X 111 ASP cc_start: 0.8147 (m-30) cc_final: 0.7869 (p0) REVERT: Z 97 ARG cc_start: 0.7614 (ttp-110) cc_final: 0.7386 (ttp-110) REVERT: Z 135 GLU cc_start: 0.8007 (mt-10) cc_final: 0.7751 (mp0) REVERT: Z 197 MET cc_start: 0.8330 (tpp) cc_final: 0.8116 (mmm) REVERT: Z 226 GLU cc_start: 0.8612 (mp0) cc_final: 0.8323 (mp0) REVERT: 0 46 ASN cc_start: 0.8745 (m-40) cc_final: 0.8514 (m-40) REVERT: 0 61 HIS cc_start: 0.8282 (m90) cc_final: 0.7957 (m90) REVERT: 0 66 TYR cc_start: 0.9151 (t80) cc_final: 0.8807 (t80) REVERT: 0 143 ARG cc_start: 0.8933 (OUTLIER) cc_final: 0.8536 (tpt170) REVERT: 2 94 GLU cc_start: 0.7521 (tm-30) cc_final: 0.7264 (tm-30) REVERT: 2 97 ARG cc_start: 0.7537 (ttm-80) cc_final: 0.7308 (ttm170) REVERT: 2 100 ARG cc_start: 0.7744 (mmp80) cc_final: 0.7274 (mtm-85) REVERT: 3 226 GLU cc_start: 0.8239 (mp0) cc_final: 0.7960 (mp0) REVERT: 4 90 ASP cc_start: 0.8664 (t70) cc_final: 0.8372 (t0) REVERT: 4 222 ASP cc_start: 0.7499 (p0) cc_final: 0.7170 (p0) REVERT: 4 226 GLU cc_start: 0.7867 (mp0) cc_final: 0.7156 (mp0) REVERT: 5 93 GLN cc_start: 0.8277 (mm110) cc_final: 0.8030 (mt0) REVERT: 5 94 GLU cc_start: 0.7220 (OUTLIER) cc_final: 0.6373 (mp0) REVERT: 5 135 GLU cc_start: 0.7825 (OUTLIER) cc_final: 0.7544 (mp0) REVERT: 5 166 LYS cc_start: 0.8436 (pttt) cc_final: 0.8217 (ptpp) REVERT: 6 61 HIS cc_start: 0.8332 (m90) cc_final: 0.8052 (m170) REVERT: 6 135 GLU cc_start: 0.7928 (tm-30) cc_final: 0.7627 (tm-30) REVERT: 7 26 LYS cc_start: 0.8147 (OUTLIER) cc_final: 0.7794 (ttpp) REVERT: 7 135 GLU cc_start: 0.7777 (OUTLIER) cc_final: 0.7569 (mp0) REVERT: 8 97 ARG cc_start: 0.7998 (ttp80) cc_final: 0.7775 (ttp-110) REVERT: 8 130 GLN cc_start: 0.7317 (tp-100) cc_final: 0.7072 (tp-100) REVERT: 9 98 ARG cc_start: 0.8148 (ttm-80) cc_final: 0.7887 (mtm110) REVERT: 9 166 LYS cc_start: 0.8898 (mmtt) cc_final: 0.8573 (mmtm) REVERT: 9 211 LYS cc_start: 0.8556 (mmtt) cc_final: 0.8089 (mmmm) REVERT: a 197 MET cc_start: 0.8775 (mmp) cc_final: 0.8412 (mmt) REVERT: b 90 ASP cc_start: 0.8523 (t0) cc_final: 0.7935 (m-30) REVERT: c 226 GLU cc_start: 0.8180 (mp0) cc_final: 0.7664 (mp0) REVERT: d 90 ASP cc_start: 0.8451 (t70) cc_final: 0.7769 (t0) REVERT: d 135 GLU cc_start: 0.8068 (OUTLIER) cc_final: 0.7674 (mp0) REVERT: d 211 LYS cc_start: 0.8847 (tptm) cc_final: 0.8570 (tttm) REVERT: e 109 ASP cc_start: 0.8023 (p0) cc_final: 0.7383 (p0) REVERT: e 226 GLU cc_start: 0.8426 (mm-30) cc_final: 0.8140 (mp0) REVERT: f 69 GLU cc_start: 0.8376 (tt0) cc_final: 0.8120 (tt0) REVERT: g 203 ASN cc_start: 0.8451 (p0) cc_final: 0.8081 (p0) REVERT: h 46 ASN cc_start: 0.8632 (m-40) cc_final: 0.8420 (m-40) REVERT: h 66 TYR cc_start: 0.8914 (t80) cc_final: 0.8690 (t80) REVERT: h 94 GLU cc_start: 0.7906 (tm-30) cc_final: 0.7482 (tp30) REVERT: i 51 ARG cc_start: 0.8549 (mmm160) cc_final: 0.8238 (mmm160) REVERT: i 55 ASP cc_start: 0.8760 (m-30) cc_final: 0.8353 (m-30) REVERT: i 98 ARG cc_start: 0.7960 (mtm110) cc_final: 0.7709 (mtm110) REVERT: i 166 LYS cc_start: 0.8843 (mmtt) cc_final: 0.8484 (mmtm) REVERT: j 90 ASP cc_start: 0.8269 (t0) cc_final: 0.7934 (t0) REVERT: j 109 ASP cc_start: 0.8317 (p0) cc_final: 0.8080 (p0) REVERT: j 111 ASP cc_start: 0.7963 (m-30) cc_final: 0.7521 (m-30) REVERT: k 34 LYS cc_start: 0.8846 (tttt) cc_final: 0.8626 (ttmt) REVERT: k 89 ILE cc_start: 0.8776 (mm) cc_final: 0.8494 (mt) REVERT: k 197 MET cc_start: 0.8792 (tpp) cc_final: 0.8446 (mmt) REVERT: k 226 GLU cc_start: 0.8284 (mp0) cc_final: 0.7538 (mp0) REVERT: l 55 ASP cc_start: 0.8422 (t0) cc_final: 0.8147 (t0) REVERT: m 162 ARG cc_start: 0.8622 (mtp85) cc_final: 0.8359 (mtp85) REVERT: m 222 ASP cc_start: 0.7291 (p0) cc_final: 0.7061 (p0) REVERT: m 226 GLU cc_start: 0.8103 (mp0) cc_final: 0.7509 (mp0) REVERT: n 55 ASP cc_start: 0.8135 (m-30) cc_final: 0.7838 (m-30) REVERT: n 97 ARG cc_start: 0.7497 (tpp80) cc_final: 0.7250 (ttm170) REVERT: n 222 ASP cc_start: 0.7717 (t0) cc_final: 0.7057 (p0) REVERT: o 118 GLN cc_start: 0.7024 (pp30) cc_final: 0.6545 (tm-30) REVERT: p 93 GLN cc_start: 0.8541 (mm110) cc_final: 0.8147 (mt0) REVERT: p 205 GLU cc_start: 0.7781 (pm20) cc_final: 0.7570 (pm20) REVERT: q 42 GLN cc_start: 0.8698 (mt0) cc_final: 0.8357 (mt0) REVERT: q 135 GLU cc_start: 0.8187 (mm-30) cc_final: 0.7898 (mp0) REVERT: q 226 GLU cc_start: 0.8393 (mp0) cc_final: 0.8150 (mp0) REVERT: r 47 SER cc_start: 0.8982 (OUTLIER) cc_final: 0.8689 (p) REVERT: r 56 SER cc_start: 0.9230 (m) cc_final: 0.8988 (p) REVERT: r 69 GLU cc_start: 0.8145 (tp30) cc_final: 0.7615 (tp30) REVERT: r 120 TRP cc_start: 0.6966 (m100) cc_final: 0.5558 (m100) REVERT: r 135 GLU cc_start: 0.8419 (tm-30) cc_final: 0.8002 (tt0) REVERT: r 158 PHE cc_start: 0.8992 (OUTLIER) cc_final: 0.8678 (t80) REVERT: s 24 ARG cc_start: 0.7386 (mtt-85) cc_final: 0.7048 (mmt90) REVERT: s 187 GLU cc_start: 0.7410 (mp0) cc_final: 0.7192 (mp0) REVERT: t 100 ARG cc_start: 0.7186 (mmm160) cc_final: 0.6495 (mmt90) REVERT: t 167 GLU cc_start: 0.8415 (tm-30) cc_final: 0.8152 (tm-30) REVERT: t 206 CYS cc_start: 0.7100 (m) cc_final: 0.6574 (m) REVERT: t 226 GLU cc_start: 0.8011 (mp0) cc_final: 0.7592 (mp0) REVERT: u 24 ARG cc_start: 0.6947 (mpt-90) cc_final: 0.6690 (mpt-90) REVERT: u 226 GLU cc_start: 0.7797 (mp0) cc_final: 0.7271 (mp0) REVERT: v 167 GLU cc_start: 0.8466 (tm-30) cc_final: 0.8258 (tm-30) REVERT: w 69 GLU cc_start: 0.8271 (tt0) cc_final: 0.8042 (tt0) REVERT: w 222 ASP cc_start: 0.7380 (t0) cc_final: 0.7002 (p0) REVERT: x 31 LYS cc_start: 0.7859 (OUTLIER) cc_final: 0.6578 (ttpt) REVERT: x 32 MET cc_start: 0.7653 (tpp) cc_final: 0.7408 (ttm) REVERT: x 35 ASP cc_start: 0.8107 (m-30) cc_final: 0.7639 (m-30) REVERT: x 167 GLU cc_start: 0.8132 (tm-30) cc_final: 0.7861 (tm-30) REVERT: x 201 ASN cc_start: 0.8687 (m110) cc_final: 0.8206 (m110) REVERT: x 205 GLU cc_start: 0.8277 (mp0) cc_final: 0.8052 (mp0) REVERT: y 100 ARG cc_start: 0.8136 (mtt-85) cc_final: 0.7840 (mtt90) REVERT: z 94 GLU cc_start: 0.7916 (tm-30) cc_final: 0.7560 (tp30) REVERT: z 132 GLU cc_start: 0.8173 (tp30) cc_final: 0.7970 (tp30) REVERT: z 211 LYS cc_start: 0.8368 (ttpt) cc_final: 0.8140 (ptmt) REVERT: z 226 GLU cc_start: 0.8550 (mp0) cc_final: 0.8267 (mp0) REVERT: AA 55 ASP cc_start: 0.8538 (m-30) cc_final: 0.8332 (m-30) REVERT: AA 93 GLN cc_start: 0.8175 (tm-30) cc_final: 0.7918 (pt0) REVERT: AA 199 TYR cc_start: 0.8691 (t80) cc_final: 0.7953 (t80) REVERT: AA 207 GLN cc_start: 0.8388 (tt0) cc_final: 0.8128 (tp-100) REVERT: AB 100 ARG cc_start: 0.7664 (tpp80) cc_final: 0.7353 (mtm-85) REVERT: AB 196 LEU cc_start: 0.8913 (mm) cc_final: 0.8713 (tp) REVERT: AB 199 TYR cc_start: 0.8300 (t80) cc_final: 0.7387 (t80) REVERT: AC 222 ASP cc_start: 0.7776 (t0) cc_final: 0.7362 (t0) REVERT: AC 226 GLU cc_start: 0.8332 (mp0) cc_final: 0.8050 (mp0) REVERT: AD 55 ASP cc_start: 0.8596 (t0) cc_final: 0.8298 (t0) REVERT: AD 90 ASP cc_start: 0.8569 (t0) cc_final: 0.8345 (t0) REVERT: AD 135 GLU cc_start: 0.7540 (mp0) cc_final: 0.7327 (mp0) REVERT: AD 188 LYS cc_start: 0.8729 (mmmt) cc_final: 0.8166 (mmtm) REVERT: AE 50 MET cc_start: 0.8608 (tpp) cc_final: 0.8247 (tpp) REVERT: AE 51 ARG cc_start: 0.8511 (tpp80) cc_final: 0.8258 (mtp85) REVERT: AF 55 ASP cc_start: 0.8180 (m-30) cc_final: 0.7536 (m-30) REVERT: AG 178 ASP cc_start: 0.7874 (t70) cc_final: 0.7641 (t70) REVERT: AH 93 GLN cc_start: 0.8383 (mm110) cc_final: 0.8076 (mt0) REVERT: AH 97 ARG cc_start: 0.8360 (mtm110) cc_final: 0.7927 (mtm-85) REVERT: AH 98 ARG cc_start: 0.8320 (mtm110) cc_final: 0.8111 (mtm110) REVERT: AH 196 LEU cc_start: 0.9115 (tt) cc_final: 0.8016 (mm) REVERT: AH 200 GLU cc_start: 0.8437 (OUTLIER) cc_final: 0.8198 (mp0) REVERT: AI 226 GLU cc_start: 0.8567 (mp0) cc_final: 0.8248 (mp0) REVERT: AJ 90 ASP cc_start: 0.8643 (t0) cc_final: 0.8387 (t0) REVERT: AL 226 GLU cc_start: 0.8221 (mp0) cc_final: 0.7880 (mp0) REVERT: AM 93 GLN cc_start: 0.7741 (mm-40) cc_final: 0.7485 (mt0) REVERT: AM 100 ARG cc_start: 0.7799 (mmm-85) cc_final: 0.7474 (mtt180) REVERT: AN 135 GLU cc_start: 0.7971 (mm-30) cc_final: 0.7542 (mp0) REVERT: AN 149 GLN cc_start: 0.8396 (mt0) cc_final: 0.8182 (mt0) REVERT: AO 226 GLU cc_start: 0.8379 (mm-30) cc_final: 0.8131 (mp0) REVERT: AP 35 ASP cc_start: 0.7990 (m-30) cc_final: 0.7597 (m-30) REVERT: AQ 90 ASP cc_start: 0.8852 (t70) cc_final: 0.8555 (t0) REVERT: AQ 138 ARG cc_start: 0.7814 (ttm170) cc_final: 0.7476 (ttm170) REVERT: AR 94 GLU cc_start: 0.7896 (tm-30) cc_final: 0.7639 (tm-30) REVERT: AR 135 GLU cc_start: 0.8335 (tm-30) cc_final: 0.8135 (mt-10) REVERT: AR 226 GLU cc_start: 0.8509 (mp0) cc_final: 0.8200 (mp0) REVERT: AS 51 ARG cc_start: 0.8339 (mmm160) cc_final: 0.8006 (mmm160) REVERT: AS 55 ASP cc_start: 0.8683 (m-30) cc_final: 0.8369 (m-30) REVERT: AS 69 GLU cc_start: 0.8324 (tp30) cc_final: 0.8004 (tp30) REVERT: AS 97 ARG cc_start: 0.7435 (ttp-110) cc_final: 0.7181 (ttp-110) REVERT: AS 129 MET cc_start: 0.6929 (tpp) cc_final: 0.6119 (mtp) REVERT: AT 146 GLU cc_start: 0.7865 (tt0) cc_final: 0.7479 (mt-10) REVERT: AT 150 ASP cc_start: 0.7946 (m-30) cc_final: 0.7691 (m-30) REVERT: AU 24 ARG cc_start: 0.7731 (mtm110) cc_final: 0.7407 (mtm110) REVERT: AU 89 ILE cc_start: 0.8814 (mm) cc_final: 0.8540 (mt) REVERT: AU 112 GLN cc_start: 0.9086 (OUTLIER) cc_final: 0.8866 (tp40) REVERT: AV 94 GLU cc_start: 0.7361 (tp30) cc_final: 0.7026 (tp30) REVERT: AV 226 GLU cc_start: 0.8330 (mm-30) cc_final: 0.7756 (mp0) REVERT: AV 232 ASP cc_start: 0.8698 (t0) cc_final: 0.8410 (t0) REVERT: AV 234 ILE cc_start: 0.7240 (OUTLIER) cc_final: 0.6966 (tp) REVERT: AW 97 ARG cc_start: 0.7737 (tpp80) cc_final: 0.7530 (ttm170) REVERT: AW 135 GLU cc_start: 0.7880 (mp0) cc_final: 0.7521 (mp0) REVERT: AX 226 GLU cc_start: 0.8361 (mm-30) cc_final: 0.8052 (mp0) REVERT: AY 146 GLU cc_start: 0.7937 (tt0) cc_final: 0.7729 (mt-10) REVERT: AY 150 ASP cc_start: 0.7382 (OUTLIER) cc_final: 0.6984 (t0) REVERT: AY 226 GLU cc_start: 0.8175 (mm-30) cc_final: 0.7794 (mm-30) REVERT: A0 32 MET cc_start: 0.7864 (tpp) cc_final: 0.7656 (tpp) REVERT: A0 146 GLU cc_start: 0.8096 (tt0) cc_final: 0.7680 (tt0) REVERT: A0 226 GLU cc_start: 0.8367 (mp0) cc_final: 0.7986 (mp0) outliers start: 318 outliers final: 257 residues processed: 3802 average time/residue: 1.0929 time to fit residues: 7305.4099 Evaluate side-chains 3760 residues out of total 16940 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 278 poor density : 3482 time to evaluate : 11.678 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 77 SER Chi-restraints excluded: chain A residue 178 ASP Chi-restraints excluded: chain A residue 228 VAL Chi-restraints excluded: chain B residue 160 THR Chi-restraints excluded: chain C residue 24 ARG Chi-restraints excluded: chain C residue 195 GLU Chi-restraints excluded: chain D residue 119 ASN Chi-restraints excluded: chain D residue 122 THR Chi-restraints excluded: chain D residue 135 GLU Chi-restraints excluded: chain E residue 119 ASN Chi-restraints excluded: chain E residue 135 GLU Chi-restraints excluded: chain E residue 160 THR Chi-restraints excluded: chain F residue 119 ASN Chi-restraints excluded: chain F residue 178 ASP Chi-restraints excluded: chain F residue 217 VAL Chi-restraints excluded: chain G residue 100 ARG Chi-restraints excluded: chain G residue 103 ASN Chi-restraints excluded: chain G residue 119 ASN Chi-restraints excluded: chain G residue 222 ASP Chi-restraints excluded: chain H residue 103 ASN Chi-restraints excluded: chain H residue 119 ASN Chi-restraints excluded: chain H residue 217 VAL Chi-restraints excluded: chain I residue 183 SER Chi-restraints excluded: chain J residue 93 GLN Chi-restraints excluded: chain J residue 160 THR Chi-restraints excluded: chain J residue 200 GLU Chi-restraints excluded: chain J residue 232 ASP Chi-restraints excluded: chain K residue 32 MET Chi-restraints excluded: chain K residue 57 ILE Chi-restraints excluded: chain K residue 96 VAL Chi-restraints excluded: chain K residue 210 ILE Chi-restraints excluded: chain L residue 56 SER Chi-restraints excluded: chain L residue 96 VAL Chi-restraints excluded: chain L residue 103 ASN Chi-restraints excluded: chain L residue 107 ASN Chi-restraints excluded: chain L residue 119 ASN Chi-restraints excluded: chain L residue 213 LEU Chi-restraints excluded: chain L residue 217 VAL Chi-restraints excluded: chain M residue 64 ILE Chi-restraints excluded: chain M residue 135 GLU Chi-restraints excluded: chain M residue 213 LEU Chi-restraints excluded: chain M residue 221 SER Chi-restraints excluded: chain M residue 224 ILE Chi-restraints excluded: chain N residue 213 LEU Chi-restraints excluded: chain O residue 93 GLN Chi-restraints excluded: chain O residue 99 ASN Chi-restraints excluded: chain O residue 192 VAL Chi-restraints excluded: chain O residue 217 VAL Chi-restraints excluded: chain O residue 224 ILE Chi-restraints excluded: chain P residue 222 ASP Chi-restraints excluded: chain Q residue 119 ASN Chi-restraints excluded: chain Q residue 200 GLU Chi-restraints excluded: chain Q residue 214 LYS Chi-restraints excluded: chain R residue 208 SER Chi-restraints excluded: chain S residue 3 THR Chi-restraints excluded: chain S residue 47 SER Chi-restraints excluded: chain S residue 234 ILE Chi-restraints excluded: chain T residue 32 MET Chi-restraints excluded: chain T residue 57 ILE Chi-restraints excluded: chain T residue 96 VAL Chi-restraints excluded: chain T residue 159 ASN Chi-restraints excluded: chain T residue 178 ASP Chi-restraints excluded: chain T residue 203 ASN Chi-restraints excluded: chain U residue 106 VAL Chi-restraints excluded: chain U residue 122 THR Chi-restraints excluded: chain U residue 217 VAL Chi-restraints excluded: chain V residue 122 THR Chi-restraints excluded: chain V residue 135 GLU Chi-restraints excluded: chain V residue 213 LEU Chi-restraints excluded: chain W residue 135 GLU Chi-restraints excluded: chain W residue 160 THR Chi-restraints excluded: chain W residue 208 SER Chi-restraints excluded: chain W residue 213 LEU Chi-restraints excluded: chain X residue 134 ILE Chi-restraints excluded: chain X residue 150 ASP Chi-restraints excluded: chain X residue 192 VAL Chi-restraints excluded: chain X residue 217 VAL Chi-restraints excluded: chain Z residue 165 SER Chi-restraints excluded: chain Z residue 201 ASN Chi-restraints excluded: chain Z residue 214 LYS Chi-restraints excluded: chain 0 residue 33 LEU Chi-restraints excluded: chain 0 residue 57 ILE Chi-restraints excluded: chain 0 residue 96 VAL Chi-restraints excluded: chain 0 residue 106 VAL Chi-restraints excluded: chain 0 residue 143 ARG Chi-restraints excluded: chain 0 residue 161 VAL Chi-restraints excluded: chain 1 residue 3 THR Chi-restraints excluded: chain 1 residue 69 GLU Chi-restraints excluded: chain 1 residue 71 LEU Chi-restraints excluded: chain 1 residue 166 LYS Chi-restraints excluded: chain 1 residue 178 ASP Chi-restraints excluded: chain 2 residue 2 VAL Chi-restraints excluded: chain 2 residue 32 MET Chi-restraints excluded: chain 3 residue 107 ASN Chi-restraints excluded: chain 3 residue 119 ASN Chi-restraints excluded: chain 3 residue 184 ILE Chi-restraints excluded: chain 3 residue 217 VAL Chi-restraints excluded: chain 4 residue 135 GLU Chi-restraints excluded: chain 4 residue 183 SER Chi-restraints excluded: chain 4 residue 213 LEU Chi-restraints excluded: chain 5 residue 94 GLU Chi-restraints excluded: chain 5 residue 135 GLU Chi-restraints excluded: chain 6 residue 217 VAL Chi-restraints excluded: chain 7 residue 26 LYS Chi-restraints excluded: chain 7 residue 135 GLU Chi-restraints excluded: chain 7 residue 176 LEU Chi-restraints excluded: chain 7 residue 222 ASP Chi-restraints excluded: chain 8 residue 165 SER Chi-restraints excluded: chain 8 residue 217 VAL Chi-restraints excluded: chain 9 residue 92 VAL Chi-restraints excluded: chain 9 residue 128 LEU Chi-restraints excluded: chain 9 residue 217 VAL Chi-restraints excluded: chain 9 residue 232 ASP Chi-restraints excluded: chain a residue 3 THR Chi-restraints excluded: chain a residue 47 SER Chi-restraints excluded: chain b residue 2 VAL Chi-restraints excluded: chain b residue 75 SER Chi-restraints excluded: chain b residue 96 VAL Chi-restraints excluded: chain b residue 103 ASN Chi-restraints excluded: chain b residue 196 LEU Chi-restraints excluded: chain c residue 3 THR Chi-restraints excluded: chain d residue 55 ASP Chi-restraints excluded: chain d residue 92 VAL Chi-restraints excluded: chain d residue 119 ASN Chi-restraints excluded: chain d residue 135 GLU Chi-restraints excluded: chain e residue 92 VAL Chi-restraints excluded: chain e residue 135 GLU Chi-restraints excluded: chain e residue 176 LEU Chi-restraints excluded: chain f residue 217 VAL Chi-restraints excluded: chain g residue 134 ILE Chi-restraints excluded: chain g residue 176 LEU Chi-restraints excluded: chain h residue 140 ILE Chi-restraints excluded: chain h residue 217 VAL Chi-restraints excluded: chain i residue 47 SER Chi-restraints excluded: chain i residue 119 ASN Chi-restraints excluded: chain i residue 128 LEU Chi-restraints excluded: chain j residue 114 LEU Chi-restraints excluded: chain j residue 160 THR Chi-restraints excluded: chain j residue 231 CYS Chi-restraints excluded: chain k residue 32 MET Chi-restraints excluded: chain k residue 57 ILE Chi-restraints excluded: chain k residue 96 VAL Chi-restraints excluded: chain k residue 160 THR Chi-restraints excluded: chain k residue 206 CYS Chi-restraints excluded: chain k residue 223 VAL Chi-restraints excluded: chain l residue 32 MET Chi-restraints excluded: chain l residue 119 ASN Chi-restraints excluded: chain l residue 122 THR Chi-restraints excluded: chain l residue 206 CYS Chi-restraints excluded: chain m residue 119 ASN Chi-restraints excluded: chain m residue 135 GLU Chi-restraints excluded: chain n residue 74 SER Chi-restraints excluded: chain n residue 128 LEU Chi-restraints excluded: chain n residue 135 GLU Chi-restraints excluded: chain n residue 188 LYS Chi-restraints excluded: chain o residue 93 GLN Chi-restraints excluded: chain o residue 217 VAL Chi-restraints excluded: chain p residue 56 SER Chi-restraints excluded: chain p residue 119 ASN Chi-restraints excluded: chain p residue 176 LEU Chi-restraints excluded: chain r residue 47 SER Chi-restraints excluded: chain r residue 158 PHE Chi-restraints excluded: chain r residue 167 GLU Chi-restraints excluded: chain s residue 3 THR Chi-restraints excluded: chain s residue 32 MET Chi-restraints excluded: chain s residue 96 VAL Chi-restraints excluded: chain t residue 159 ASN Chi-restraints excluded: chain u residue 119 ASN Chi-restraints excluded: chain u residue 184 ILE Chi-restraints excluded: chain u residue 234 ILE Chi-restraints excluded: chain v residue 213 LEU Chi-restraints excluded: chain v residue 221 SER Chi-restraints excluded: chain w residue 134 ILE Chi-restraints excluded: chain w residue 135 GLU Chi-restraints excluded: chain w residue 176 LEU Chi-restraints excluded: chain w residue 231 CYS Chi-restraints excluded: chain x residue 31 LYS Chi-restraints excluded: chain x residue 232 ASP Chi-restraints excluded: chain y residue 32 MET Chi-restraints excluded: chain y residue 149 GLN Chi-restraints excluded: chain y residue 232 ASP Chi-restraints excluded: chain z residue 96 VAL Chi-restraints excluded: chain z residue 123 ILE Chi-restraints excluded: chain z residue 135 GLU Chi-restraints excluded: chain z residue 141 CYS Chi-restraints excluded: chain z residue 217 VAL Chi-restraints excluded: chain AA residue 96 VAL Chi-restraints excluded: chain AA residue 106 VAL Chi-restraints excluded: chain AA residue 119 ASN Chi-restraints excluded: chain AB residue 32 MET Chi-restraints excluded: chain AB residue 47 SER Chi-restraints excluded: chain AB residue 77 SER Chi-restraints excluded: chain AB residue 96 VAL Chi-restraints excluded: chain AB residue 176 LEU Chi-restraints excluded: chain AC residue 57 ILE Chi-restraints excluded: chain AD residue 119 ASN Chi-restraints excluded: chain AD residue 217 VAL Chi-restraints excluded: chain AD residue 232 ASP Chi-restraints excluded: chain AE residue 213 LEU Chi-restraints excluded: chain AF residue 36 MET Chi-restraints excluded: chain AF residue 114 LEU Chi-restraints excluded: chain AF residue 135 GLU Chi-restraints excluded: chain AF residue 223 VAL Chi-restraints excluded: chain AF residue 231 CYS Chi-restraints excluded: chain AG residue 47 SER Chi-restraints excluded: chain AG residue 77 SER Chi-restraints excluded: chain AG residue 106 VAL Chi-restraints excluded: chain AG residue 161 VAL Chi-restraints excluded: chain AG residue 213 LEU Chi-restraints excluded: chain AG residue 217 VAL Chi-restraints excluded: chain AH residue 96 VAL Chi-restraints excluded: chain AH residue 200 GLU Chi-restraints excluded: chain AH residue 222 ASP Chi-restraints excluded: chain AH residue 223 VAL Chi-restraints excluded: chain AI residue 193 ILE Chi-restraints excluded: chain AJ residue 29 SER Chi-restraints excluded: chain AJ residue 103 ASN Chi-restraints excluded: chain AJ residue 167 GLU Chi-restraints excluded: chain AJ residue 232 ASP Chi-restraints excluded: chain AK residue 96 VAL Chi-restraints excluded: chain AL residue 2 VAL Chi-restraints excluded: chain AL residue 103 ASN Chi-restraints excluded: chain AM residue 35 ASP Chi-restraints excluded: chain AM residue 56 SER Chi-restraints excluded: chain AM residue 119 ASN Chi-restraints excluded: chain AM residue 232 ASP Chi-restraints excluded: chain AM residue 234 ILE Chi-restraints excluded: chain AN residue 213 LEU Chi-restraints excluded: chain AN residue 221 SER Chi-restraints excluded: chain AN residue 228 VAL Chi-restraints excluded: chain AO residue 108 ILE Chi-restraints excluded: chain AO residue 114 LEU Chi-restraints excluded: chain AO residue 178 ASP Chi-restraints excluded: chain AO residue 206 CYS Chi-restraints excluded: chain AP residue 217 VAL Chi-restraints excluded: chain AQ residue 119 ASN Chi-restraints excluded: chain AQ residue 176 LEU Chi-restraints excluded: chain AQ residue 213 LEU Chi-restraints excluded: chain AQ residue 223 VAL Chi-restraints excluded: chain AR residue 93 GLN Chi-restraints excluded: chain AR residue 96 VAL Chi-restraints excluded: chain AR residue 217 VAL Chi-restraints excluded: chain AS residue 96 VAL Chi-restraints excluded: chain AS residue 103 ASN Chi-restraints excluded: chain AS residue 122 THR Chi-restraints excluded: chain AT residue 223 VAL Chi-restraints excluded: chain AU residue 96 VAL Chi-restraints excluded: chain AU residue 112 GLN Chi-restraints excluded: chain AU residue 114 LEU Chi-restraints excluded: chain AU residue 210 ILE Chi-restraints excluded: chain AV residue 32 MET Chi-restraints excluded: chain AV residue 57 ILE Chi-restraints excluded: chain AV residue 234 ILE Chi-restraints excluded: chain AW residue 74 SER Chi-restraints excluded: chain AW residue 103 ASN Chi-restraints excluded: chain AW residue 106 VAL Chi-restraints excluded: chain AW residue 119 ASN Chi-restraints excluded: chain AW residue 128 LEU Chi-restraints excluded: chain AW residue 213 LEU Chi-restraints excluded: chain AX residue 74 SER Chi-restraints excluded: chain AX residue 114 LEU Chi-restraints excluded: chain AX residue 128 LEU Chi-restraints excluded: chain AY residue 28 PHE Chi-restraints excluded: chain AY residue 93 GLN Chi-restraints excluded: chain AY residue 96 VAL Chi-restraints excluded: chain AY residue 119 ASN Chi-restraints excluded: chain AY residue 150 ASP Chi-restraints excluded: chain AY residue 217 VAL Chi-restraints excluded: chain AZ residue 119 ASN Chi-restraints excluded: chain AZ residue 217 VAL Chi-restraints excluded: chain AZ residue 223 VAL Chi-restraints excluded: chain A0 residue 96 VAL Chi-restraints excluded: chain A0 residue 140 ILE Chi-restraints excluded: chain A0 residue 211 LYS Chi-restraints excluded: chain A0 residue 217 VAL Chi-restraints excluded: chain A1 residue 103 ASN Chi-restraints excluded: chain A1 residue 161 VAL Chi-restraints excluded: chain A1 residue 187 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1970 random chunks: chunk 958 optimal weight: 2.9990 chunk 1241 optimal weight: 0.5980 chunk 1664 optimal weight: 6.9990 chunk 478 optimal weight: 0.9990 chunk 1441 optimal weight: 3.9990 chunk 230 optimal weight: 0.8980 chunk 434 optimal weight: 0.5980 chunk 1565 optimal weight: 10.0000 chunk 655 optimal weight: 4.9990 chunk 1607 optimal weight: 3.9990 chunk 198 optimal weight: 0.8980 overall best weight: 0.7982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 93 GLN G 103 ASN G 130 GLN ** G 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 119 ASN ** I 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 103 ASN ** N 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 119 ASN Y 118 GLN 0 42 GLN ** 0 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 119 ASN ** 2 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 119 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 103 ASN 9 46 ASN ** 9 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 93 GLN c 119 ASN ** d 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 149 GLN ** k 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 125 GLN ** s 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 93 GLN ** w 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 177 GLN y 118 GLN y 149 GLN ** z 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AA 99 ASN AA 201 ASN AC 201 ASN ** AD 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AD 203 ASN ** AE 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AH 201 ASN ** AI 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AS 61 HIS ** AS 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 163 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AZ 42 GLN ** AZ 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A0 42 GLN A0 103 ASN A0 130 GLN ** A0 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 29 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3734 r_free = 0.3734 target = 0.142156 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3230 r_free = 0.3230 target = 0.103097 restraints weight = 314553.357| |-----------------------------------------------------------------------------| r_work (start): 0.3199 rms_B_bonded: 3.39 r_work: 0.3044 rms_B_bonded: 3.94 restraints_weight: 0.5000 r_work (final): 0.3044 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3019 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3019 r_free = 0.3019 target_work(ls_wunit_k1) = 0.091 | | occupancies: max = 1.00 min = 0.50 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3019 r_free = 0.3019 target_work(ls_wunit_k1) = 0.091 | | occupancies: max = 1.00 min = 0.42 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3019 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8408 moved from start: 1.2312 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.052 159190 Z= 0.192 Angle : 0.612 15.029 215450 Z= 0.313 Chirality : 0.042 0.245 23340 Planarity : 0.005 0.070 28100 Dihedral : 3.850 29.521 21335 Min Nonbonded Distance : 2.108 Molprobity Statistics. All-atom Clashscore : 8.95 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.61 % Favored : 97.39 % Rotamer: Outliers : 1.93 % Allowed : 24.71 % Favored : 73.36 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.44 % 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: -0.22 (0.06), residues: 19500 helix: 0.70 (0.05), residues: 12610 sheet: 0.78 (0.23), residues: 570 loop : -1.95 (0.07), residues: 6320 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.001 TRPA1 120 HIS 0.003 0.000 HIS N 61 PHE 0.024 0.001 PHE c 158 TYR 0.031 0.001 TYR 4 227 ARG 0.015 0.001 ARGAE 98 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 104698.10 seconds wall clock time: 1789 minutes 3.34 seconds (107343.34 seconds total)