Starting phenix.real_space_refine on Thu Mar 14 11:05:52 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7bcv_12144/03_2024/7bcv_12144.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7bcv_12144/03_2024/7bcv_12144.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.28 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7bcv_12144/03_2024/7bcv_12144.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7bcv_12144/03_2024/7bcv_12144.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7bcv_12144/03_2024/7bcv_12144.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7bcv_12144/03_2024/7bcv_12144.pdb" } resolution = 2.28 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.009 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 60 5.16 5 C 75720 2.51 5 N 20820 2.21 5 O 24360 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ARG 6": "NH1" <-> "NH2" Residue "A GLU 7": "OE1" <-> "OE2" Residue "A ARG 25": "NH1" <-> "NH2" Residue "A ARG 56": "NH1" <-> "NH2" Residue "A GLU 61": "OE1" <-> "OE2" Residue "A ARG 79": "NH1" <-> "NH2" Residue "A ARG 86": "NH1" <-> "NH2" Residue "A GLU 147": "OE1" <-> "OE2" Residue "A ASP 151": "OD1" <-> "OD2" Residue "A ARG 192": "NH1" <-> "NH2" Residue "A GLU 193": "OE1" <-> "OE2" Residue "A ARG 219": "NH1" <-> "NH2" Residue "B ARG 6": "NH1" <-> "NH2" Residue "B GLU 7": "OE1" <-> "OE2" Residue "B ARG 25": "NH1" <-> "NH2" Residue "B ARG 56": "NH1" <-> "NH2" Residue "B GLU 61": "OE1" <-> "OE2" Residue "B ARG 79": "NH1" <-> "NH2" Residue "B ARG 86": "NH1" <-> "NH2" Residue "B GLU 147": "OE1" <-> "OE2" Residue "B ASP 151": "OD1" <-> "OD2" Residue "B ARG 192": "NH1" <-> "NH2" Residue "B GLU 193": "OE1" <-> "OE2" Residue "B ARG 219": "NH1" <-> "NH2" Residue "C ARG 6": "NH1" <-> "NH2" Residue "C GLU 7": "OE1" <-> "OE2" Residue "C ARG 25": "NH1" <-> "NH2" Residue "C ARG 56": "NH1" <-> "NH2" Residue "C GLU 61": "OE1" <-> "OE2" Residue "C ARG 79": "NH1" <-> "NH2" Residue "C ARG 86": "NH1" <-> "NH2" Residue "C GLU 147": "OE1" <-> "OE2" Residue "C ASP 151": "OD1" <-> "OD2" Residue "C ARG 192": "NH1" <-> "NH2" Residue "C GLU 193": "OE1" <-> "OE2" Residue "C ARG 219": "NH1" <-> "NH2" Residue "D ARG 6": "NH1" <-> "NH2" Residue "D GLU 7": "OE1" <-> "OE2" Residue "D ARG 25": "NH1" <-> "NH2" Residue "D ARG 56": "NH1" <-> "NH2" Residue "D GLU 61": "OE1" <-> "OE2" Residue "D ARG 79": "NH1" <-> "NH2" Residue "D ARG 86": "NH1" <-> "NH2" Residue "D GLU 147": "OE1" <-> "OE2" Residue "D ASP 151": "OD1" <-> "OD2" Residue "D ARG 192": "NH1" <-> "NH2" Residue "D GLU 193": "OE1" <-> "OE2" Residue "D ARG 219": "NH1" <-> "NH2" Residue "E ARG 6": "NH1" <-> "NH2" Residue "E GLU 7": "OE1" <-> "OE2" Residue "E ARG 25": "NH1" <-> "NH2" Residue "E ARG 56": "NH1" <-> "NH2" Residue "E GLU 61": "OE1" <-> "OE2" Residue "E ARG 79": "NH1" <-> "NH2" Residue "E ARG 86": "NH1" <-> "NH2" Residue "E GLU 147": "OE1" <-> "OE2" Residue "E ASP 151": "OD1" <-> "OD2" Residue "E ARG 192": "NH1" <-> "NH2" Residue "E GLU 193": "OE1" <-> "OE2" Residue "E ARG 219": "NH1" <-> "NH2" Residue "F ARG 6": "NH1" <-> "NH2" Residue "F GLU 7": "OE1" <-> "OE2" Residue "F ARG 25": "NH1" <-> "NH2" Residue "F ARG 56": "NH1" <-> "NH2" Residue "F GLU 61": "OE1" <-> "OE2" Residue "F ARG 79": "NH1" <-> "NH2" Residue "F ARG 86": "NH1" <-> "NH2" Residue "F GLU 147": "OE1" <-> "OE2" Residue "F ASP 151": "OD1" <-> "OD2" Residue "F ARG 192": "NH1" <-> "NH2" Residue "F GLU 193": "OE1" <-> "OE2" Residue "F ARG 219": "NH1" <-> "NH2" Residue "G ARG 6": "NH1" <-> "NH2" Residue "G GLU 7": "OE1" <-> "OE2" Residue "G ARG 25": "NH1" <-> "NH2" Residue "G ARG 56": "NH1" <-> "NH2" Residue "G GLU 61": "OE1" <-> "OE2" Residue "G ARG 79": "NH1" <-> "NH2" Residue "G ARG 86": "NH1" <-> "NH2" Residue "G GLU 147": "OE1" <-> "OE2" Residue "G ASP 151": "OD1" <-> "OD2" Residue "G ARG 192": "NH1" <-> "NH2" Residue "G GLU 193": "OE1" <-> "OE2" Residue "G ARG 219": "NH1" <-> "NH2" Residue "H ARG 6": "NH1" <-> "NH2" Residue "H GLU 7": "OE1" <-> "OE2" Residue "H ARG 25": "NH1" <-> "NH2" Residue "H ARG 56": "NH1" <-> "NH2" Residue "H GLU 61": "OE1" <-> "OE2" Residue "H ARG 79": "NH1" <-> "NH2" Residue "H ARG 86": "NH1" <-> "NH2" Residue "H GLU 147": "OE1" <-> "OE2" Residue "H ASP 151": "OD1" <-> "OD2" Residue "H ARG 192": "NH1" <-> "NH2" Residue "H GLU 193": "OE1" <-> "OE2" Residue "H ARG 219": "NH1" <-> "NH2" Residue "I ARG 6": "NH1" <-> "NH2" Residue "I GLU 7": "OE1" <-> "OE2" Residue "I ARG 25": "NH1" <-> "NH2" Residue "I ARG 56": "NH1" <-> "NH2" Residue "I GLU 61": "OE1" <-> "OE2" Residue "I ARG 79": "NH1" <-> "NH2" Residue "I ARG 86": "NH1" <-> "NH2" Residue "I GLU 147": "OE1" <-> "OE2" Residue "I ASP 151": "OD1" <-> "OD2" Residue "I ARG 192": "NH1" <-> "NH2" Residue "I GLU 193": "OE1" <-> "OE2" Residue "I ARG 219": "NH1" <-> "NH2" Residue "J ARG 6": "NH1" <-> "NH2" Residue "J GLU 7": "OE1" <-> "OE2" Residue "J ARG 25": "NH1" <-> "NH2" Residue "J ARG 56": "NH1" <-> "NH2" Residue "J GLU 61": "OE1" <-> "OE2" Residue "J ARG 79": "NH1" <-> "NH2" Residue "J ARG 86": "NH1" <-> "NH2" Residue "J GLU 147": "OE1" <-> "OE2" Residue "J ASP 151": "OD1" <-> "OD2" Residue "J ARG 192": "NH1" <-> "NH2" Residue "J GLU 193": "OE1" <-> "OE2" Residue "J ARG 219": "NH1" <-> "NH2" Residue "K ARG 6": "NH1" <-> "NH2" Residue "K GLU 7": "OE1" <-> "OE2" Residue "K ARG 25": "NH1" <-> "NH2" Residue "K ARG 56": "NH1" <-> "NH2" Residue "K GLU 61": "OE1" <-> "OE2" Residue "K ARG 79": "NH1" <-> "NH2" Residue "K ARG 86": "NH1" <-> "NH2" Residue "K GLU 147": "OE1" <-> "OE2" Residue "K ASP 151": "OD1" <-> "OD2" Residue "K ARG 192": "NH1" <-> "NH2" Residue "K GLU 193": "OE1" <-> "OE2" Residue "K ARG 219": "NH1" <-> "NH2" Residue "L ARG 6": "NH1" <-> "NH2" Residue "L GLU 7": "OE1" <-> "OE2" Residue "L ARG 25": "NH1" <-> "NH2" Residue "L ARG 56": "NH1" <-> "NH2" Residue "L GLU 61": "OE1" <-> "OE2" Residue "L ARG 79": "NH1" <-> "NH2" Residue "L ARG 86": "NH1" <-> "NH2" Residue "L GLU 147": "OE1" <-> "OE2" Residue "L ASP 151": "OD1" <-> "OD2" Residue "L ARG 192": "NH1" <-> "NH2" Residue "L GLU 193": "OE1" <-> "OE2" Residue "L ARG 219": "NH1" <-> "NH2" Residue "M ARG 6": "NH1" <-> "NH2" Residue "M GLU 7": "OE1" <-> "OE2" Residue "M ARG 25": "NH1" <-> "NH2" Residue "M ARG 56": "NH1" <-> "NH2" Residue "M GLU 61": "OE1" <-> "OE2" Residue "M ARG 79": "NH1" <-> "NH2" Residue "M ARG 86": "NH1" <-> "NH2" Residue "M GLU 147": "OE1" <-> "OE2" Residue "M ASP 151": "OD1" <-> "OD2" Residue "M ARG 192": "NH1" <-> "NH2" Residue "M GLU 193": "OE1" <-> "OE2" Residue "M ARG 219": "NH1" <-> "NH2" Residue "N ARG 6": "NH1" <-> "NH2" Residue "N GLU 7": "OE1" <-> "OE2" Residue "N ARG 25": "NH1" <-> "NH2" Residue "N ARG 56": "NH1" <-> "NH2" Residue "N GLU 61": "OE1" <-> "OE2" Residue "N ARG 79": "NH1" <-> "NH2" Residue "N ARG 86": "NH1" <-> "NH2" Residue "N GLU 147": "OE1" <-> "OE2" Residue "N ASP 151": "OD1" <-> "OD2" Residue "N ARG 192": "NH1" <-> "NH2" Residue "N GLU 193": "OE1" <-> "OE2" Residue "N ARG 219": "NH1" <-> "NH2" Residue "O ARG 6": "NH1" <-> "NH2" Residue "O GLU 7": "OE1" <-> "OE2" Residue "O ARG 25": "NH1" <-> "NH2" Residue "O ARG 56": "NH1" <-> "NH2" Residue "O GLU 61": "OE1" <-> "OE2" Residue "O ARG 79": "NH1" <-> "NH2" Residue "O ARG 86": "NH1" <-> "NH2" Residue "O GLU 147": "OE1" <-> "OE2" Residue "O ASP 151": "OD1" <-> "OD2" Residue "O ARG 192": "NH1" <-> "NH2" Residue "O GLU 193": "OE1" <-> "OE2" Residue "O ARG 219": "NH1" <-> "NH2" Residue "P ARG 6": "NH1" <-> "NH2" Residue "P GLU 7": "OE1" <-> "OE2" Residue "P ARG 25": "NH1" <-> "NH2" Residue "P ARG 56": "NH1" <-> "NH2" Residue "P GLU 61": "OE1" <-> "OE2" Residue "P ARG 79": "NH1" <-> "NH2" Residue "P ARG 86": "NH1" <-> "NH2" Residue "P GLU 147": "OE1" <-> "OE2" Residue "P ASP 151": "OD1" <-> "OD2" Residue "P ARG 192": "NH1" <-> "NH2" Residue "P GLU 193": "OE1" <-> "OE2" Residue "P ARG 219": "NH1" <-> "NH2" Residue "Q ARG 6": "NH1" <-> "NH2" Residue "Q GLU 7": "OE1" <-> "OE2" Residue "Q ARG 25": "NH1" <-> "NH2" Residue "Q ARG 56": "NH1" <-> "NH2" Residue "Q GLU 61": "OE1" <-> "OE2" Residue "Q ARG 79": "NH1" <-> "NH2" Residue "Q ARG 86": "NH1" <-> "NH2" Residue "Q GLU 147": "OE1" <-> "OE2" Residue "Q ASP 151": "OD1" <-> "OD2" Residue "Q ARG 192": "NH1" <-> "NH2" Residue "Q GLU 193": "OE1" <-> "OE2" Residue "Q ARG 219": "NH1" <-> "NH2" Residue "R ARG 6": "NH1" <-> "NH2" Residue "R GLU 7": "OE1" <-> "OE2" Residue "R ARG 25": "NH1" <-> "NH2" Residue "R ARG 56": "NH1" <-> "NH2" Residue "R GLU 61": "OE1" <-> "OE2" Residue "R ARG 79": "NH1" <-> "NH2" Residue "R ARG 86": "NH1" <-> "NH2" Residue "R GLU 147": "OE1" <-> "OE2" Residue "R ASP 151": "OD1" <-> "OD2" Residue "R ARG 192": "NH1" <-> "NH2" Residue "R GLU 193": "OE1" <-> "OE2" Residue "R ARG 219": "NH1" <-> "NH2" Residue "S ARG 6": "NH1" <-> "NH2" Residue "S GLU 7": "OE1" <-> "OE2" Residue "S ARG 25": "NH1" <-> "NH2" Residue "S ARG 56": "NH1" <-> "NH2" Residue "S GLU 61": "OE1" <-> "OE2" Residue "S ARG 79": "NH1" <-> "NH2" Residue "S ARG 86": "NH1" <-> "NH2" Residue "S GLU 147": "OE1" <-> "OE2" Residue "S ASP 151": "OD1" <-> "OD2" Residue "S ARG 192": "NH1" <-> "NH2" Residue "S GLU 193": "OE1" <-> "OE2" Residue "S ARG 219": "NH1" <-> "NH2" Residue "T ARG 6": "NH1" <-> "NH2" Residue "T GLU 7": "OE1" <-> "OE2" Residue "T ARG 25": "NH1" <-> "NH2" Residue "T ARG 56": "NH1" <-> "NH2" Residue "T GLU 61": "OE1" <-> "OE2" Residue "T ARG 79": "NH1" <-> "NH2" Residue "T ARG 86": "NH1" <-> "NH2" Residue "T GLU 147": "OE1" <-> "OE2" Residue "T ASP 151": "OD1" <-> "OD2" Residue "T ARG 192": "NH1" <-> "NH2" Residue "T GLU 193": "OE1" <-> "OE2" Residue "T ARG 219": "NH1" <-> "NH2" Residue "U ARG 6": "NH1" <-> "NH2" Residue "U GLU 7": "OE1" <-> "OE2" Residue "U ARG 25": "NH1" <-> "NH2" Residue "U ARG 56": "NH1" <-> "NH2" Residue "U GLU 61": "OE1" <-> "OE2" Residue "U ARG 79": "NH1" <-> "NH2" Residue "U ARG 86": "NH1" <-> "NH2" Residue "U GLU 147": "OE1" <-> "OE2" Residue "U ASP 151": "OD1" <-> "OD2" Residue "U ARG 192": "NH1" <-> "NH2" Residue "U GLU 193": "OE1" <-> "OE2" Residue "U ARG 219": "NH1" <-> "NH2" Residue "V ARG 6": "NH1" <-> "NH2" Residue "V GLU 7": "OE1" <-> "OE2" Residue "V ARG 25": "NH1" <-> "NH2" Residue "V ARG 56": "NH1" <-> "NH2" Residue "V GLU 61": "OE1" <-> "OE2" Residue "V ARG 79": "NH1" <-> "NH2" Residue "V ARG 86": "NH1" <-> "NH2" Residue "V GLU 147": "OE1" <-> "OE2" Residue "V ASP 151": "OD1" <-> "OD2" Residue "V ARG 192": "NH1" <-> "NH2" Residue "V GLU 193": "OE1" <-> "OE2" Residue "V ARG 219": "NH1" <-> "NH2" Residue "W ARG 6": "NH1" <-> "NH2" Residue "W GLU 7": "OE1" <-> "OE2" Residue "W ARG 25": "NH1" <-> "NH2" Residue "W ARG 56": "NH1" <-> "NH2" Residue "W GLU 61": "OE1" <-> "OE2" Residue "W ARG 79": "NH1" <-> "NH2" Residue "W ARG 86": "NH1" <-> "NH2" Residue "W GLU 147": "OE1" <-> "OE2" Residue "W ASP 151": "OD1" <-> "OD2" Residue "W ARG 192": "NH1" <-> "NH2" Residue "W GLU 193": "OE1" <-> "OE2" Residue "W ARG 219": "NH1" <-> "NH2" Residue "X ARG 6": "NH1" <-> "NH2" Residue "X GLU 7": "OE1" <-> "OE2" Residue "X ARG 25": "NH1" <-> "NH2" Residue "X ARG 56": "NH1" <-> "NH2" Residue "X GLU 61": "OE1" <-> "OE2" Residue "X ARG 79": "NH1" <-> "NH2" Residue "X ARG 86": "NH1" <-> "NH2" Residue "X GLU 147": "OE1" <-> "OE2" Residue "X ASP 151": "OD1" <-> "OD2" Residue "X ARG 192": "NH1" <-> "NH2" Residue "X GLU 193": "OE1" <-> "OE2" Residue "X ARG 219": "NH1" <-> "NH2" Residue "Y ARG 6": "NH1" <-> "NH2" Residue "Y GLU 7": "OE1" <-> "OE2" Residue "Y ARG 25": "NH1" <-> "NH2" Residue "Y ARG 56": "NH1" <-> "NH2" Residue "Y GLU 61": "OE1" <-> "OE2" Residue "Y ARG 79": "NH1" <-> "NH2" Residue "Y ARG 86": "NH1" <-> "NH2" Residue "Y GLU 147": "OE1" <-> "OE2" Residue "Y ASP 151": "OD1" <-> "OD2" Residue "Y ARG 192": "NH1" <-> "NH2" Residue "Y GLU 193": "OE1" <-> "OE2" Residue "Y ARG 219": "NH1" <-> "NH2" Residue "Z ARG 6": "NH1" <-> "NH2" Residue "Z GLU 7": "OE1" <-> "OE2" Residue "Z ARG 25": "NH1" <-> "NH2" Residue "Z ARG 56": "NH1" <-> "NH2" Residue "Z GLU 61": "OE1" <-> "OE2" Residue "Z ARG 79": "NH1" <-> "NH2" Residue "Z ARG 86": "NH1" <-> "NH2" Residue "Z GLU 147": "OE1" <-> "OE2" Residue "Z ASP 151": "OD1" <-> "OD2" Residue "Z ARG 192": "NH1" <-> "NH2" Residue "Z GLU 193": "OE1" <-> "OE2" Residue "Z ARG 219": "NH1" <-> "NH2" Residue "0 ARG 6": "NH1" <-> "NH2" Residue "0 GLU 7": "OE1" <-> "OE2" Residue "0 ARG 25": "NH1" <-> "NH2" Residue "0 ARG 56": "NH1" <-> "NH2" Residue "0 GLU 61": "OE1" <-> "OE2" Residue "0 ARG 79": "NH1" <-> "NH2" Residue "0 ARG 86": "NH1" <-> "NH2" Residue "0 GLU 147": "OE1" <-> "OE2" Residue "0 ASP 151": "OD1" <-> "OD2" Residue "0 ARG 192": "NH1" <-> "NH2" Residue "0 GLU 193": "OE1" <-> "OE2" Residue "0 ARG 219": "NH1" <-> "NH2" Residue "1 ARG 6": "NH1" <-> "NH2" Residue "1 GLU 7": "OE1" <-> "OE2" Residue "1 ARG 25": "NH1" <-> "NH2" Residue "1 ARG 56": "NH1" <-> "NH2" Residue "1 GLU 61": "OE1" <-> "OE2" Residue "1 ARG 79": "NH1" <-> "NH2" Residue "1 ARG 86": "NH1" <-> "NH2" Residue "1 GLU 147": "OE1" <-> "OE2" Residue "1 ASP 151": "OD1" <-> "OD2" Residue "1 ARG 192": "NH1" <-> "NH2" Residue "1 GLU 193": "OE1" <-> "OE2" Residue "1 ARG 219": "NH1" <-> "NH2" Residue "2 ARG 6": "NH1" <-> "NH2" Residue "2 GLU 7": "OE1" <-> "OE2" Residue "2 ARG 25": "NH1" <-> "NH2" Residue "2 ARG 56": "NH1" <-> "NH2" Residue "2 GLU 61": "OE1" <-> "OE2" Residue "2 ARG 79": "NH1" <-> "NH2" Residue "2 ARG 86": "NH1" <-> "NH2" Residue "2 GLU 147": "OE1" <-> "OE2" Residue "2 ASP 151": "OD1" <-> "OD2" Residue "2 ARG 192": "NH1" <-> "NH2" Residue "2 GLU 193": "OE1" <-> "OE2" Residue "2 ARG 219": "NH1" <-> "NH2" Residue "3 ARG 6": "NH1" <-> "NH2" Residue "3 GLU 7": "OE1" <-> "OE2" Residue "3 ARG 25": "NH1" <-> "NH2" Residue "3 ARG 56": "NH1" <-> "NH2" Residue "3 GLU 61": "OE1" <-> "OE2" Residue "3 ARG 79": "NH1" <-> "NH2" Residue "3 ARG 86": "NH1" <-> "NH2" Residue "3 GLU 147": "OE1" <-> "OE2" Residue "3 ASP 151": "OD1" <-> "OD2" Residue "3 ARG 192": "NH1" <-> "NH2" Residue "3 GLU 193": "OE1" <-> "OE2" Residue "3 ARG 219": "NH1" <-> "NH2" Residue "4 ARG 6": "NH1" <-> "NH2" Residue "4 GLU 7": "OE1" <-> "OE2" Residue "4 ARG 25": "NH1" <-> "NH2" Residue "4 ARG 56": "NH1" <-> "NH2" Residue "4 GLU 61": "OE1" <-> "OE2" Residue "4 ARG 79": "NH1" <-> "NH2" Residue "4 ARG 86": "NH1" <-> "NH2" Residue "4 GLU 147": "OE1" <-> "OE2" Residue "4 ASP 151": "OD1" <-> "OD2" Residue "4 ARG 192": "NH1" <-> "NH2" Residue "4 GLU 193": "OE1" <-> "OE2" Residue "4 ARG 219": "NH1" <-> "NH2" Residue "5 ARG 6": "NH1" <-> "NH2" Residue "5 GLU 7": "OE1" <-> "OE2" Residue "5 ARG 25": "NH1" <-> "NH2" Residue "5 ARG 56": "NH1" <-> "NH2" Residue "5 GLU 61": "OE1" <-> "OE2" Residue "5 ARG 79": "NH1" <-> "NH2" Residue "5 ARG 86": "NH1" <-> "NH2" Residue "5 GLU 147": "OE1" <-> "OE2" Residue "5 ASP 151": "OD1" <-> "OD2" Residue "5 ARG 192": "NH1" <-> "NH2" Residue "5 GLU 193": "OE1" <-> "OE2" Residue "5 ARG 219": "NH1" <-> "NH2" Residue "6 ARG 6": "NH1" <-> "NH2" Residue "6 GLU 7": "OE1" <-> "OE2" Residue "6 ARG 25": "NH1" <-> "NH2" Residue "6 ARG 56": "NH1" <-> "NH2" Residue "6 GLU 61": "OE1" <-> "OE2" Residue "6 ARG 79": "NH1" <-> "NH2" Residue "6 ARG 86": "NH1" <-> "NH2" Residue "6 GLU 147": "OE1" <-> "OE2" Residue "6 ASP 151": "OD1" <-> "OD2" Residue "6 ARG 192": "NH1" <-> "NH2" Residue "6 GLU 193": "OE1" <-> "OE2" Residue "6 ARG 219": "NH1" <-> "NH2" Residue "7 ARG 6": "NH1" <-> "NH2" Residue "7 GLU 7": "OE1" <-> "OE2" Residue "7 ARG 25": "NH1" <-> "NH2" Residue "7 ARG 56": "NH1" <-> "NH2" Residue "7 GLU 61": "OE1" <-> "OE2" Residue "7 ARG 79": "NH1" <-> "NH2" Residue "7 ARG 86": "NH1" <-> "NH2" Residue "7 GLU 147": "OE1" <-> "OE2" Residue "7 ASP 151": "OD1" <-> "OD2" Residue "7 ARG 192": "NH1" <-> "NH2" Residue "7 GLU 193": "OE1" <-> "OE2" Residue "7 ARG 219": "NH1" <-> "NH2" Residue "8 ARG 6": "NH1" <-> "NH2" Residue "8 GLU 7": "OE1" <-> "OE2" Residue "8 ARG 25": "NH1" <-> "NH2" Residue "8 ARG 56": "NH1" <-> "NH2" Residue "8 GLU 61": "OE1" <-> "OE2" Residue "8 ARG 79": "NH1" <-> "NH2" Residue "8 ARG 86": "NH1" <-> "NH2" Residue "8 GLU 147": "OE1" <-> "OE2" Residue "8 ASP 151": "OD1" <-> "OD2" Residue "8 ARG 192": "NH1" <-> "NH2" Residue "8 GLU 193": "OE1" <-> "OE2" Residue "8 ARG 219": "NH1" <-> "NH2" Residue "9 ARG 6": "NH1" <-> "NH2" Residue "9 GLU 7": "OE1" <-> "OE2" Residue "9 ARG 25": "NH1" <-> "NH2" Residue "9 ARG 56": "NH1" <-> "NH2" Residue "9 GLU 61": "OE1" <-> "OE2" Residue "9 ARG 79": "NH1" <-> "NH2" Residue "9 ARG 86": "NH1" <-> "NH2" Residue "9 GLU 147": "OE1" <-> "OE2" Residue "9 ASP 151": "OD1" <-> "OD2" Residue "9 ARG 192": "NH1" <-> "NH2" Residue "9 GLU 193": "OE1" <-> "OE2" Residue "9 ARG 219": "NH1" <-> "NH2" Residue "a ARG 6": "NH1" <-> "NH2" Residue "a GLU 7": "OE1" <-> "OE2" Residue "a ARG 25": "NH1" <-> "NH2" Residue "a ARG 56": "NH1" <-> "NH2" Residue "a GLU 61": "OE1" <-> "OE2" Residue "a ARG 79": "NH1" <-> "NH2" Residue "a ARG 86": "NH1" <-> "NH2" Residue "a GLU 147": "OE1" <-> "OE2" Residue "a ASP 151": "OD1" <-> "OD2" Residue "a ARG 192": "NH1" <-> "NH2" Residue "a GLU 193": "OE1" <-> "OE2" Residue "a ARG 219": "NH1" <-> "NH2" Residue "b ARG 6": "NH1" <-> "NH2" Residue "b GLU 7": "OE1" <-> "OE2" Residue "b ARG 25": "NH1" <-> "NH2" Residue "b ARG 56": "NH1" <-> "NH2" Residue "b GLU 61": "OE1" <-> "OE2" Residue "b ARG 79": "NH1" <-> "NH2" Residue "b ARG 86": "NH1" <-> "NH2" Residue "b GLU 147": "OE1" <-> "OE2" Residue "b ASP 151": "OD1" <-> "OD2" Residue "b ARG 192": "NH1" <-> "NH2" Residue "b GLU 193": "OE1" <-> "OE2" Residue "b ARG 219": "NH1" <-> "NH2" Residue "c ARG 6": "NH1" <-> "NH2" Residue "c GLU 7": "OE1" <-> "OE2" Residue "c ARG 25": "NH1" <-> "NH2" Residue "c ARG 56": "NH1" <-> "NH2" Residue "c GLU 61": "OE1" <-> "OE2" Residue "c ARG 79": "NH1" <-> "NH2" Residue "c ARG 86": "NH1" <-> "NH2" Residue "c GLU 147": "OE1" <-> "OE2" Residue "c ASP 151": "OD1" <-> "OD2" Residue "c ARG 192": "NH1" <-> "NH2" Residue "c GLU 193": "OE1" <-> "OE2" Residue "c ARG 219": "NH1" <-> "NH2" Residue "d ARG 6": "NH1" <-> "NH2" Residue "d GLU 7": "OE1" <-> "OE2" Residue "d ARG 25": "NH1" <-> "NH2" Residue "d ARG 56": "NH1" <-> "NH2" Residue "d GLU 61": "OE1" <-> "OE2" Residue "d ARG 79": "NH1" <-> "NH2" Residue "d ARG 86": "NH1" <-> "NH2" Residue "d GLU 147": "OE1" <-> "OE2" Residue "d ASP 151": "OD1" <-> "OD2" Residue "d ARG 192": "NH1" <-> "NH2" Residue "d GLU 193": "OE1" <-> "OE2" Residue "d ARG 219": "NH1" <-> "NH2" Residue "e ARG 6": "NH1" <-> "NH2" Residue "e GLU 7": "OE1" <-> "OE2" Residue "e ARG 25": "NH1" <-> "NH2" Residue "e ARG 56": "NH1" <-> "NH2" Residue "e GLU 61": "OE1" <-> "OE2" Residue "e ARG 79": "NH1" <-> "NH2" Residue "e ARG 86": "NH1" <-> "NH2" Residue "e GLU 147": "OE1" <-> "OE2" Residue "e ASP 151": "OD1" <-> "OD2" Residue "e ARG 192": "NH1" <-> "NH2" Residue "e GLU 193": "OE1" <-> "OE2" Residue "e ARG 219": "NH1" <-> "NH2" Residue "f ARG 6": "NH1" <-> "NH2" Residue "f GLU 7": "OE1" <-> "OE2" Residue "f ARG 25": "NH1" <-> "NH2" Residue "f ARG 56": "NH1" <-> "NH2" Residue "f GLU 61": "OE1" <-> "OE2" Residue "f ARG 79": "NH1" <-> "NH2" Residue "f ARG 86": "NH1" <-> "NH2" Residue "f GLU 147": "OE1" <-> "OE2" Residue "f ASP 151": "OD1" <-> "OD2" Residue "f ARG 192": "NH1" <-> "NH2" Residue "f GLU 193": "OE1" <-> "OE2" Residue "f ARG 219": "NH1" <-> "NH2" Residue "g ARG 6": "NH1" <-> "NH2" Residue "g GLU 7": "OE1" <-> "OE2" Residue "g ARG 25": "NH1" <-> "NH2" Residue "g ARG 56": "NH1" <-> "NH2" Residue "g GLU 61": "OE1" <-> "OE2" Residue "g ARG 79": "NH1" <-> "NH2" Residue "g ARG 86": "NH1" <-> "NH2" Residue "g GLU 147": "OE1" <-> "OE2" Residue "g ASP 151": "OD1" <-> "OD2" Residue "g ARG 192": "NH1" <-> "NH2" Residue "g GLU 193": "OE1" <-> "OE2" Residue "g ARG 219": "NH1" <-> "NH2" Residue "h ARG 6": "NH1" <-> "NH2" Residue "h GLU 7": "OE1" <-> "OE2" Residue "h ARG 25": "NH1" <-> "NH2" Residue "h ARG 56": "NH1" <-> "NH2" Residue "h GLU 61": "OE1" <-> "OE2" Residue "h ARG 79": "NH1" <-> "NH2" Residue "h ARG 86": "NH1" <-> "NH2" Residue "h GLU 147": "OE1" <-> "OE2" Residue "h ASP 151": "OD1" <-> "OD2" Residue "h ARG 192": "NH1" <-> "NH2" Residue "h GLU 193": "OE1" <-> "OE2" Residue "h ARG 219": "NH1" <-> "NH2" Residue "i ARG 6": "NH1" <-> "NH2" Residue "i GLU 7": "OE1" <-> "OE2" Residue "i ARG 25": "NH1" <-> "NH2" Residue "i ARG 56": "NH1" <-> "NH2" Residue "i GLU 61": "OE1" <-> "OE2" Residue "i ARG 79": "NH1" <-> "NH2" Residue "i ARG 86": "NH1" <-> "NH2" Residue "i GLU 147": "OE1" <-> "OE2" Residue "i ASP 151": "OD1" <-> "OD2" Residue "i ARG 192": "NH1" <-> "NH2" Residue "i GLU 193": "OE1" <-> "OE2" Residue "i ARG 219": "NH1" <-> "NH2" Residue "j ARG 6": "NH1" <-> "NH2" Residue "j GLU 7": "OE1" <-> "OE2" Residue "j ARG 25": "NH1" <-> "NH2" Residue "j ARG 56": "NH1" <-> "NH2" Residue "j GLU 61": "OE1" <-> "OE2" Residue "j ARG 79": "NH1" <-> "NH2" Residue "j ARG 86": "NH1" <-> "NH2" Residue "j GLU 147": "OE1" <-> "OE2" Residue "j ASP 151": "OD1" <-> "OD2" Residue "j ARG 192": "NH1" <-> "NH2" Residue "j GLU 193": "OE1" <-> "OE2" Residue "j ARG 219": "NH1" <-> "NH2" Residue "k ARG 6": "NH1" <-> "NH2" Residue "k GLU 7": "OE1" <-> "OE2" Residue "k ARG 25": "NH1" <-> "NH2" Residue "k ARG 56": "NH1" <-> "NH2" Residue "k GLU 61": "OE1" <-> "OE2" Residue "k ARG 79": "NH1" <-> "NH2" Residue "k ARG 86": "NH1" <-> "NH2" Residue "k GLU 147": "OE1" <-> "OE2" Residue "k ASP 151": "OD1" <-> "OD2" Residue "k ARG 192": "NH1" <-> "NH2" Residue "k GLU 193": "OE1" <-> "OE2" Residue "k ARG 219": "NH1" <-> "NH2" Residue "l ARG 6": "NH1" <-> "NH2" Residue "l GLU 7": "OE1" <-> "OE2" Residue "l ARG 25": "NH1" <-> "NH2" Residue "l ARG 56": "NH1" <-> "NH2" Residue "l GLU 61": "OE1" <-> "OE2" Residue "l ARG 79": "NH1" <-> "NH2" Residue "l ARG 86": "NH1" <-> "NH2" Residue "l GLU 147": "OE1" <-> "OE2" Residue "l ASP 151": "OD1" <-> "OD2" Residue "l ARG 192": "NH1" <-> "NH2" Residue "l GLU 193": "OE1" <-> "OE2" Residue "l ARG 219": "NH1" <-> "NH2" Residue "m ARG 6": "NH1" <-> "NH2" Residue "m GLU 7": "OE1" <-> "OE2" Residue "m ARG 25": "NH1" <-> "NH2" Residue "m ARG 56": "NH1" <-> "NH2" Residue "m GLU 61": "OE1" <-> "OE2" Residue "m ARG 79": "NH1" <-> "NH2" Residue "m ARG 86": "NH1" <-> "NH2" Residue "m GLU 147": "OE1" <-> "OE2" Residue "m ASP 151": "OD1" <-> "OD2" Residue "m ARG 192": "NH1" <-> "NH2" Residue "m GLU 193": "OE1" <-> "OE2" Residue "m ARG 219": "NH1" <-> "NH2" Residue "n ARG 6": "NH1" <-> "NH2" Residue "n GLU 7": "OE1" <-> "OE2" Residue "n ARG 25": "NH1" <-> "NH2" Residue "n ARG 56": "NH1" <-> "NH2" Residue "n GLU 61": "OE1" <-> "OE2" Residue "n ARG 79": "NH1" <-> "NH2" Residue "n ARG 86": "NH1" <-> "NH2" Residue "n GLU 147": "OE1" <-> "OE2" Residue "n ASP 151": "OD1" <-> "OD2" Residue "n ARG 192": "NH1" <-> "NH2" Residue "n GLU 193": "OE1" <-> "OE2" Residue "n ARG 219": "NH1" <-> "NH2" Residue "o ARG 6": "NH1" <-> "NH2" Residue "o GLU 7": "OE1" <-> "OE2" Residue "o ARG 25": "NH1" <-> "NH2" Residue "o ARG 56": "NH1" <-> "NH2" Residue "o GLU 61": "OE1" <-> "OE2" Residue "o ARG 79": "NH1" <-> "NH2" Residue "o ARG 86": "NH1" <-> "NH2" Residue "o GLU 147": "OE1" <-> "OE2" Residue "o ASP 151": "OD1" <-> "OD2" Residue "o ARG 192": "NH1" <-> "NH2" Residue "o GLU 193": "OE1" <-> "OE2" Residue "o ARG 219": "NH1" <-> "NH2" Residue "p ARG 6": "NH1" <-> "NH2" Residue "p GLU 7": "OE1" <-> "OE2" Residue "p ARG 25": "NH1" <-> "NH2" Residue "p ARG 56": "NH1" <-> "NH2" Residue "p GLU 61": "OE1" <-> "OE2" Residue "p ARG 79": "NH1" <-> "NH2" Residue "p ARG 86": "NH1" <-> "NH2" Residue "p GLU 147": "OE1" <-> "OE2" Residue "p ASP 151": "OD1" <-> "OD2" Residue "p ARG 192": "NH1" <-> "NH2" Residue "p GLU 193": "OE1" <-> "OE2" Residue "p ARG 219": "NH1" <-> "NH2" Residue "q ARG 6": "NH1" <-> "NH2" Residue "q GLU 7": "OE1" <-> "OE2" Residue "q ARG 25": "NH1" <-> "NH2" Residue "q ARG 56": "NH1" <-> "NH2" Residue "q GLU 61": "OE1" <-> "OE2" Residue "q ARG 79": "NH1" <-> "NH2" Residue "q ARG 86": "NH1" <-> "NH2" Residue "q GLU 147": "OE1" <-> "OE2" Residue "q ASP 151": "OD1" <-> "OD2" Residue "q ARG 192": "NH1" <-> "NH2" Residue "q GLU 193": "OE1" <-> "OE2" Residue "q ARG 219": "NH1" <-> "NH2" Residue "r ARG 6": "NH1" <-> "NH2" Residue "r GLU 7": "OE1" <-> "OE2" Residue "r ARG 25": "NH1" <-> "NH2" Residue "r ARG 56": "NH1" <-> "NH2" Residue "r GLU 61": "OE1" <-> "OE2" Residue "r ARG 79": "NH1" <-> "NH2" Residue "r ARG 86": "NH1" <-> "NH2" Residue "r GLU 147": "OE1" <-> "OE2" Residue "r ASP 151": "OD1" <-> "OD2" Residue "r ARG 192": "NH1" <-> "NH2" Residue "r GLU 193": "OE1" <-> "OE2" Residue "r ARG 219": "NH1" <-> "NH2" Residue "s ARG 6": "NH1" <-> "NH2" Residue "s GLU 7": "OE1" <-> "OE2" Residue "s ARG 25": "NH1" <-> "NH2" Residue "s ARG 56": "NH1" <-> "NH2" Residue "s GLU 61": "OE1" <-> "OE2" Residue "s ARG 79": "NH1" <-> "NH2" Residue "s ARG 86": "NH1" <-> "NH2" Residue "s GLU 147": "OE1" <-> "OE2" Residue "s ASP 151": "OD1" <-> "OD2" Residue "s ARG 192": "NH1" <-> "NH2" Residue "s GLU 193": "OE1" <-> "OE2" Residue "s ARG 219": "NH1" <-> "NH2" Residue "t ARG 6": "NH1" <-> "NH2" Residue "t GLU 7": "OE1" <-> "OE2" Residue "t ARG 25": "NH1" <-> "NH2" Residue "t ARG 56": "NH1" <-> "NH2" Residue "t GLU 61": "OE1" <-> "OE2" Residue "t ARG 79": "NH1" <-> "NH2" Residue "t ARG 86": "NH1" <-> "NH2" Residue "t GLU 147": "OE1" <-> "OE2" Residue "t ASP 151": "OD1" <-> "OD2" Residue "t ARG 192": "NH1" <-> "NH2" Residue "t GLU 193": "OE1" <-> "OE2" Residue "t ARG 219": "NH1" <-> "NH2" Residue "u ARG 6": "NH1" <-> "NH2" Residue "u GLU 7": "OE1" <-> "OE2" Residue "u ARG 25": "NH1" <-> "NH2" Residue "u ARG 56": "NH1" <-> "NH2" Residue "u GLU 61": "OE1" <-> "OE2" Residue "u ARG 79": "NH1" <-> "NH2" Residue "u ARG 86": "NH1" <-> "NH2" Residue "u GLU 147": "OE1" <-> "OE2" Residue "u ASP 151": "OD1" <-> "OD2" Residue "u ARG 192": "NH1" <-> "NH2" Residue "u GLU 193": "OE1" <-> "OE2" Residue "u ARG 219": "NH1" <-> "NH2" Residue "v ARG 6": "NH1" <-> "NH2" Residue "v GLU 7": "OE1" <-> "OE2" Residue "v ARG 25": "NH1" <-> "NH2" Residue "v ARG 56": "NH1" <-> "NH2" Residue "v GLU 61": "OE1" <-> "OE2" Residue "v ARG 79": "NH1" <-> "NH2" Residue "v ARG 86": "NH1" <-> "NH2" Residue "v GLU 147": "OE1" <-> "OE2" Residue "v ASP 151": "OD1" <-> "OD2" Residue "v ARG 192": "NH1" <-> "NH2" Residue "v GLU 193": "OE1" <-> "OE2" Residue "v ARG 219": "NH1" <-> "NH2" Residue "w ARG 6": "NH1" <-> "NH2" Residue "w GLU 7": "OE1" <-> "OE2" Residue "w ARG 25": "NH1" <-> "NH2" Residue "w ARG 56": "NH1" <-> "NH2" Residue "w GLU 61": "OE1" <-> "OE2" Residue "w ARG 79": "NH1" <-> "NH2" Residue "w ARG 86": "NH1" <-> "NH2" Residue "w GLU 147": "OE1" <-> "OE2" Residue "w ASP 151": "OD1" <-> "OD2" Residue "w ARG 192": "NH1" <-> "NH2" Residue "w GLU 193": "OE1" <-> "OE2" Residue "w ARG 219": "NH1" <-> "NH2" Residue "x ARG 6": "NH1" <-> "NH2" Residue "x GLU 7": "OE1" <-> "OE2" Residue "x ARG 25": "NH1" <-> "NH2" Residue "x ARG 56": "NH1" <-> "NH2" Residue "x GLU 61": "OE1" <-> "OE2" Residue "x ARG 79": "NH1" <-> "NH2" Residue "x ARG 86": "NH1" <-> "NH2" Residue "x GLU 147": "OE1" <-> "OE2" Residue "x ASP 151": "OD1" <-> "OD2" Residue "x ARG 192": "NH1" <-> "NH2" Residue "x GLU 193": "OE1" <-> "OE2" Residue "x ARG 219": "NH1" <-> "NH2" Time to flip residues: 0.30s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 120960 Number of models: 1 Model: "" Number of chains: 60 Chain: "A" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Chain: "B" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Chain: "C" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Chain: "D" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Chain: "E" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Chain: "F" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Chain: "G" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Chain: "H" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Chain: "I" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Chain: "J" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Chain: "K" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Chain: "L" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Chain: "M" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Chain: "N" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Chain: "O" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Chain: "P" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Chain: "Q" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Chain: "R" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Chain: "S" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Chain: "T" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Chain: "U" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Chain: "V" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Chain: "W" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Chain: "X" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Chain: "Y" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Chain: "Z" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Chain: "0" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Chain: "1" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Chain: "2" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Chain: "3" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Chain: "4" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Chain: "5" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Chain: "6" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Chain: "7" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Chain: "8" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Chain: "9" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Chain: "a" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Chain: "b" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Chain: "c" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Chain: "d" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Chain: "e" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Chain: "f" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Chain: "g" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Chain: "h" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Chain: "i" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Chain: "j" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Chain: "k" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Chain: "l" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Chain: "m" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Chain: "n" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Chain: "o" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Chain: "p" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Chain: "q" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Chain: "r" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Chain: "s" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Chain: "t" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Chain: "u" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Chain: "v" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Chain: "w" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Chain: "x" Number of atoms: 2016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2016 Classifications: {'peptide': 266} Link IDs: {'PTRANS': 12, 'TRANS': 253} Time building chain proxies: 44.29, per 1000 atoms: 0.37 Number of scatterers: 120960 At special positions: 0 Unit cell: (246.045, 246.045, 246.045, 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 60 16.00 O 24360 8.00 N 20820 7.00 C 75720 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 32.10 Conformation dependent library (CDL) restraints added in 15.8 seconds 31680 Ramachandran restraints generated. 15840 Oldfield, 0 Emsley, 15840 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 29040 Finding SS restraints... Secondary structure from input PDB file: 540 helices and 180 sheets defined 37.6% alpha, 26.3% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 9.41 Creating SS restraints... Processing helix chain 'A' and resid 5 through 9 Processing helix chain 'A' and resid 12 through 31 Processing helix chain 'A' and resid 32 through 36 Processing helix chain 'A' and resid 86 through 93 removed outlier: 4.164A pdb=" N ALA A 93 " --> pdb=" O ILE A 89 " (cutoff:3.500A) Processing helix chain 'A' and resid 101 through 122 Processing helix chain 'A' and resid 145 through 147 No H-bonds generated for 'chain 'A' and resid 145 through 147' Processing helix chain 'A' and resid 148 through 163 Processing helix chain 'A' and resid 174 through 183 Processing helix chain 'A' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG A 197 " --> pdb=" O GLU A 193 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N GLN A 198 " --> pdb=" O HIS A 194 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU A 199 " --> pdb=" O LEU A 195 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N GLY A 200 " --> pdb=" O SER A 196 " (cutoff:3.500A) Processing helix chain 'B' and resid 5 through 9 Processing helix chain 'B' and resid 12 through 31 Processing helix chain 'B' and resid 32 through 36 Processing helix chain 'B' and resid 86 through 93 removed outlier: 4.164A pdb=" N ALA B 93 " --> pdb=" O ILE B 89 " (cutoff:3.500A) Processing helix chain 'B' and resid 101 through 122 Processing helix chain 'B' and resid 145 through 147 No H-bonds generated for 'chain 'B' and resid 145 through 147' Processing helix chain 'B' and resid 148 through 163 Processing helix chain 'B' and resid 174 through 183 Processing helix chain 'B' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG B 197 " --> pdb=" O GLU B 193 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N GLN B 198 " --> pdb=" O HIS B 194 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU B 199 " --> pdb=" O LEU B 195 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N GLY B 200 " --> pdb=" O SER B 196 " (cutoff:3.500A) Processing helix chain 'C' and resid 5 through 9 Processing helix chain 'C' and resid 12 through 31 Processing helix chain 'C' and resid 32 through 36 Processing helix chain 'C' and resid 86 through 93 removed outlier: 4.163A pdb=" N ALA C 93 " --> pdb=" O ILE C 89 " (cutoff:3.500A) Processing helix chain 'C' and resid 101 through 122 Processing helix chain 'C' and resid 145 through 147 No H-bonds generated for 'chain 'C' and resid 145 through 147' Processing helix chain 'C' and resid 148 through 163 Processing helix chain 'C' and resid 174 through 183 Processing helix chain 'C' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG C 197 " --> pdb=" O GLU C 193 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N GLN C 198 " --> pdb=" O HIS C 194 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU C 199 " --> pdb=" O LEU C 195 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N GLY C 200 " --> pdb=" O SER C 196 " (cutoff:3.500A) Processing helix chain 'D' and resid 5 through 9 Processing helix chain 'D' and resid 12 through 31 Processing helix chain 'D' and resid 32 through 36 Processing helix chain 'D' and resid 86 through 93 removed outlier: 4.164A pdb=" N ALA D 93 " --> pdb=" O ILE D 89 " (cutoff:3.500A) Processing helix chain 'D' and resid 101 through 122 Processing helix chain 'D' and resid 145 through 147 No H-bonds generated for 'chain 'D' and resid 145 through 147' Processing helix chain 'D' and resid 148 through 163 Processing helix chain 'D' and resid 174 through 183 Processing helix chain 'D' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG D 197 " --> pdb=" O GLU D 193 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N GLN D 198 " --> pdb=" O HIS D 194 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LEU D 199 " --> pdb=" O LEU D 195 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N GLY D 200 " --> pdb=" O SER D 196 " (cutoff:3.500A) Processing helix chain 'E' and resid 5 through 9 Processing helix chain 'E' and resid 12 through 31 Processing helix chain 'E' and resid 32 through 36 Processing helix chain 'E' and resid 86 through 93 removed outlier: 4.164A pdb=" N ALA E 93 " --> pdb=" O ILE E 89 " (cutoff:3.500A) Processing helix chain 'E' and resid 101 through 122 Processing helix chain 'E' and resid 145 through 147 No H-bonds generated for 'chain 'E' and resid 145 through 147' Processing helix chain 'E' and resid 148 through 163 Processing helix chain 'E' and resid 174 through 183 Processing helix chain 'E' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG E 197 " --> pdb=" O GLU E 193 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N GLN E 198 " --> pdb=" O HIS E 194 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LEU E 199 " --> pdb=" O LEU E 195 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N GLY E 200 " --> pdb=" O SER E 196 " (cutoff:3.500A) Processing helix chain 'F' and resid 5 through 9 Processing helix chain 'F' and resid 12 through 31 Processing helix chain 'F' and resid 32 through 36 Processing helix chain 'F' and resid 86 through 93 removed outlier: 4.164A pdb=" N ALA F 93 " --> pdb=" O ILE F 89 " (cutoff:3.500A) Processing helix chain 'F' and resid 101 through 122 Processing helix chain 'F' and resid 145 through 147 No H-bonds generated for 'chain 'F' and resid 145 through 147' Processing helix chain 'F' and resid 148 through 163 Processing helix chain 'F' and resid 174 through 183 Processing helix chain 'F' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG F 197 " --> pdb=" O GLU F 193 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N GLN F 198 " --> pdb=" O HIS F 194 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LEU F 199 " --> pdb=" O LEU F 195 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N GLY F 200 " --> pdb=" O SER F 196 " (cutoff:3.500A) Processing helix chain 'G' and resid 5 through 9 Processing helix chain 'G' and resid 12 through 31 Processing helix chain 'G' and resid 32 through 36 Processing helix chain 'G' and resid 86 through 93 removed outlier: 4.164A pdb=" N ALA G 93 " --> pdb=" O ILE G 89 " (cutoff:3.500A) Processing helix chain 'G' and resid 101 through 122 Processing helix chain 'G' and resid 145 through 147 No H-bonds generated for 'chain 'G' and resid 145 through 147' Processing helix chain 'G' and resid 148 through 163 Processing helix chain 'G' and resid 174 through 183 Processing helix chain 'G' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG G 197 " --> pdb=" O GLU G 193 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N GLN G 198 " --> pdb=" O HIS G 194 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU G 199 " --> pdb=" O LEU G 195 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N GLY G 200 " --> pdb=" O SER G 196 " (cutoff:3.500A) Processing helix chain 'H' and resid 5 through 9 Processing helix chain 'H' and resid 12 through 31 Processing helix chain 'H' and resid 32 through 36 Processing helix chain 'H' and resid 86 through 93 removed outlier: 4.164A pdb=" N ALA H 93 " --> pdb=" O ILE H 89 " (cutoff:3.500A) Processing helix chain 'H' and resid 101 through 122 Processing helix chain 'H' and resid 145 through 147 No H-bonds generated for 'chain 'H' and resid 145 through 147' Processing helix chain 'H' and resid 148 through 163 Processing helix chain 'H' and resid 174 through 183 Processing helix chain 'H' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG H 197 " --> pdb=" O GLU H 193 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N GLN H 198 " --> pdb=" O HIS H 194 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU H 199 " --> pdb=" O LEU H 195 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N GLY H 200 " --> pdb=" O SER H 196 " (cutoff:3.500A) Processing helix chain 'I' and resid 5 through 9 Processing helix chain 'I' and resid 12 through 31 Processing helix chain 'I' and resid 32 through 36 Processing helix chain 'I' and resid 86 through 93 removed outlier: 4.163A pdb=" N ALA I 93 " --> pdb=" O ILE I 89 " (cutoff:3.500A) Processing helix chain 'I' and resid 101 through 122 Processing helix chain 'I' and resid 145 through 147 No H-bonds generated for 'chain 'I' and resid 145 through 147' Processing helix chain 'I' and resid 148 through 163 Processing helix chain 'I' and resid 174 through 183 Processing helix chain 'I' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG I 197 " --> pdb=" O GLU I 193 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N GLN I 198 " --> pdb=" O HIS I 194 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU I 199 " --> pdb=" O LEU I 195 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N GLY I 200 " --> pdb=" O SER I 196 " (cutoff:3.500A) Processing helix chain 'J' and resid 5 through 9 Processing helix chain 'J' and resid 12 through 31 Processing helix chain 'J' and resid 32 through 36 Processing helix chain 'J' and resid 86 through 93 removed outlier: 4.164A pdb=" N ALA J 93 " --> pdb=" O ILE J 89 " (cutoff:3.500A) Processing helix chain 'J' and resid 101 through 122 Processing helix chain 'J' and resid 145 through 147 No H-bonds generated for 'chain 'J' and resid 145 through 147' Processing helix chain 'J' and resid 148 through 163 Processing helix chain 'J' and resid 174 through 183 Processing helix chain 'J' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG J 197 " --> pdb=" O GLU J 193 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N GLN J 198 " --> pdb=" O HIS J 194 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LEU J 199 " --> pdb=" O LEU J 195 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N GLY J 200 " --> pdb=" O SER J 196 " (cutoff:3.500A) Processing helix chain 'K' and resid 5 through 9 Processing helix chain 'K' and resid 12 through 31 Processing helix chain 'K' and resid 32 through 36 Processing helix chain 'K' and resid 86 through 93 removed outlier: 4.164A pdb=" N ALA K 93 " --> pdb=" O ILE K 89 " (cutoff:3.500A) Processing helix chain 'K' and resid 101 through 122 Processing helix chain 'K' and resid 145 through 147 No H-bonds generated for 'chain 'K' and resid 145 through 147' Processing helix chain 'K' and resid 148 through 163 Processing helix chain 'K' and resid 174 through 183 Processing helix chain 'K' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG K 197 " --> pdb=" O GLU K 193 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N GLN K 198 " --> pdb=" O HIS K 194 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LEU K 199 " --> pdb=" O LEU K 195 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N GLY K 200 " --> pdb=" O SER K 196 " (cutoff:3.500A) Processing helix chain 'L' and resid 5 through 9 Processing helix chain 'L' and resid 12 through 31 Processing helix chain 'L' and resid 32 through 36 Processing helix chain 'L' and resid 86 through 93 removed outlier: 4.164A pdb=" N ALA L 93 " --> pdb=" O ILE L 89 " (cutoff:3.500A) Processing helix chain 'L' and resid 101 through 122 Processing helix chain 'L' and resid 145 through 147 No H-bonds generated for 'chain 'L' and resid 145 through 147' Processing helix chain 'L' and resid 148 through 163 Processing helix chain 'L' and resid 174 through 183 Processing helix chain 'L' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG L 197 " --> pdb=" O GLU L 193 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N GLN L 198 " --> pdb=" O HIS L 194 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LEU L 199 " --> pdb=" O LEU L 195 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N GLY L 200 " --> pdb=" O SER L 196 " (cutoff:3.500A) Processing helix chain 'M' and resid 5 through 9 Processing helix chain 'M' and resid 12 through 31 Processing helix chain 'M' and resid 32 through 36 Processing helix chain 'M' and resid 86 through 93 removed outlier: 4.164A pdb=" N ALA M 93 " --> pdb=" O ILE M 89 " (cutoff:3.500A) Processing helix chain 'M' and resid 101 through 122 Processing helix chain 'M' and resid 145 through 147 No H-bonds generated for 'chain 'M' and resid 145 through 147' Processing helix chain 'M' and resid 148 through 163 Processing helix chain 'M' and resid 174 through 183 Processing helix chain 'M' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG M 197 " --> pdb=" O GLU M 193 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N GLN M 198 " --> pdb=" O HIS M 194 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU M 199 " --> pdb=" O LEU M 195 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N GLY M 200 " --> pdb=" O SER M 196 " (cutoff:3.500A) Processing helix chain 'N' and resid 5 through 9 Processing helix chain 'N' and resid 12 through 31 Processing helix chain 'N' and resid 32 through 36 Processing helix chain 'N' and resid 86 through 93 removed outlier: 4.164A pdb=" N ALA N 93 " --> pdb=" O ILE N 89 " (cutoff:3.500A) Processing helix chain 'N' and resid 101 through 122 Processing helix chain 'N' and resid 145 through 147 No H-bonds generated for 'chain 'N' and resid 145 through 147' Processing helix chain 'N' and resid 148 through 163 Processing helix chain 'N' and resid 174 through 183 Processing helix chain 'N' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG N 197 " --> pdb=" O GLU N 193 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N GLN N 198 " --> pdb=" O HIS N 194 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU N 199 " --> pdb=" O LEU N 195 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N GLY N 200 " --> pdb=" O SER N 196 " (cutoff:3.500A) Processing helix chain 'O' and resid 5 through 9 Processing helix chain 'O' and resid 12 through 31 Processing helix chain 'O' and resid 32 through 36 Processing helix chain 'O' and resid 86 through 93 removed outlier: 4.163A pdb=" N ALA O 93 " --> pdb=" O ILE O 89 " (cutoff:3.500A) Processing helix chain 'O' and resid 101 through 122 Processing helix chain 'O' and resid 145 through 147 No H-bonds generated for 'chain 'O' and resid 145 through 147' Processing helix chain 'O' and resid 148 through 163 Processing helix chain 'O' and resid 174 through 183 Processing helix chain 'O' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG O 197 " --> pdb=" O GLU O 193 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N GLN O 198 " --> pdb=" O HIS O 194 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU O 199 " --> pdb=" O LEU O 195 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N GLY O 200 " --> pdb=" O SER O 196 " (cutoff:3.500A) Processing helix chain 'P' and resid 5 through 9 Processing helix chain 'P' and resid 12 through 31 Processing helix chain 'P' and resid 32 through 36 Processing helix chain 'P' and resid 86 through 93 removed outlier: 4.163A pdb=" N ALA P 93 " --> pdb=" O ILE P 89 " (cutoff:3.500A) Processing helix chain 'P' and resid 101 through 122 Processing helix chain 'P' and resid 145 through 147 No H-bonds generated for 'chain 'P' and resid 145 through 147' Processing helix chain 'P' and resid 148 through 163 Processing helix chain 'P' and resid 174 through 183 Processing helix chain 'P' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG P 197 " --> pdb=" O GLU P 193 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N GLN P 198 " --> pdb=" O HIS P 194 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU P 199 " --> pdb=" O LEU P 195 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N GLY P 200 " --> pdb=" O SER P 196 " (cutoff:3.500A) Processing helix chain 'Q' and resid 5 through 9 Processing helix chain 'Q' and resid 12 through 31 Processing helix chain 'Q' and resid 32 through 36 Processing helix chain 'Q' and resid 86 through 93 removed outlier: 4.164A pdb=" N ALA Q 93 " --> pdb=" O ILE Q 89 " (cutoff:3.500A) Processing helix chain 'Q' and resid 101 through 122 Processing helix chain 'Q' and resid 145 through 147 No H-bonds generated for 'chain 'Q' and resid 145 through 147' Processing helix chain 'Q' and resid 148 through 163 Processing helix chain 'Q' and resid 174 through 183 Processing helix chain 'Q' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG Q 197 " --> pdb=" O GLU Q 193 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N GLN Q 198 " --> pdb=" O HIS Q 194 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LEU Q 199 " --> pdb=" O LEU Q 195 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N GLY Q 200 " --> pdb=" O SER Q 196 " (cutoff:3.500A) Processing helix chain 'R' and resid 5 through 9 Processing helix chain 'R' and resid 12 through 31 Processing helix chain 'R' and resid 32 through 36 Processing helix chain 'R' and resid 86 through 93 removed outlier: 4.164A pdb=" N ALA R 93 " --> pdb=" O ILE R 89 " (cutoff:3.500A) Processing helix chain 'R' and resid 101 through 122 Processing helix chain 'R' and resid 145 through 147 No H-bonds generated for 'chain 'R' and resid 145 through 147' Processing helix chain 'R' and resid 148 through 163 Processing helix chain 'R' and resid 174 through 183 Processing helix chain 'R' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG R 197 " --> pdb=" O GLU R 193 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N GLN R 198 " --> pdb=" O HIS R 194 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LEU R 199 " --> pdb=" O LEU R 195 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N GLY R 200 " --> pdb=" O SER R 196 " (cutoff:3.500A) Processing helix chain 'S' and resid 5 through 9 Processing helix chain 'S' and resid 12 through 31 Processing helix chain 'S' and resid 32 through 36 Processing helix chain 'S' and resid 86 through 93 removed outlier: 4.164A pdb=" N ALA S 93 " --> pdb=" O ILE S 89 " (cutoff:3.500A) Processing helix chain 'S' and resid 101 through 122 Processing helix chain 'S' and resid 145 through 147 No H-bonds generated for 'chain 'S' and resid 145 through 147' Processing helix chain 'S' and resid 148 through 163 Processing helix chain 'S' and resid 174 through 183 Processing helix chain 'S' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG S 197 " --> pdb=" O GLU S 193 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N GLN S 198 " --> pdb=" O HIS S 194 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU S 199 " --> pdb=" O LEU S 195 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N GLY S 200 " --> pdb=" O SER S 196 " (cutoff:3.500A) Processing helix chain 'T' and resid 5 through 9 Processing helix chain 'T' and resid 12 through 31 Processing helix chain 'T' and resid 32 through 36 Processing helix chain 'T' and resid 86 through 93 removed outlier: 4.164A pdb=" N ALA T 93 " --> pdb=" O ILE T 89 " (cutoff:3.500A) Processing helix chain 'T' and resid 101 through 122 Processing helix chain 'T' and resid 145 through 147 No H-bonds generated for 'chain 'T' and resid 145 through 147' Processing helix chain 'T' and resid 148 through 163 Processing helix chain 'T' and resid 174 through 183 Processing helix chain 'T' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG T 197 " --> pdb=" O GLU T 193 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N GLN T 198 " --> pdb=" O HIS T 194 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU T 199 " --> pdb=" O LEU T 195 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N GLY T 200 " --> pdb=" O SER T 196 " (cutoff:3.500A) Processing helix chain 'U' and resid 5 through 9 Processing helix chain 'U' and resid 12 through 31 Processing helix chain 'U' and resid 32 through 36 Processing helix chain 'U' and resid 86 through 93 removed outlier: 4.164A pdb=" N ALA U 93 " --> pdb=" O ILE U 89 " (cutoff:3.500A) Processing helix chain 'U' and resid 101 through 122 Processing helix chain 'U' and resid 145 through 147 No H-bonds generated for 'chain 'U' and resid 145 through 147' Processing helix chain 'U' and resid 148 through 163 Processing helix chain 'U' and resid 174 through 183 Processing helix chain 'U' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG U 197 " --> pdb=" O GLU U 193 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N GLN U 198 " --> pdb=" O HIS U 194 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LEU U 199 " --> pdb=" O LEU U 195 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N GLY U 200 " --> pdb=" O SER U 196 " (cutoff:3.500A) Processing helix chain 'V' and resid 5 through 9 Processing helix chain 'V' and resid 12 through 31 Processing helix chain 'V' and resid 32 through 36 Processing helix chain 'V' and resid 86 through 93 removed outlier: 4.164A pdb=" N ALA V 93 " --> pdb=" O ILE V 89 " (cutoff:3.500A) Processing helix chain 'V' and resid 101 through 122 Processing helix chain 'V' and resid 145 through 147 No H-bonds generated for 'chain 'V' and resid 145 through 147' Processing helix chain 'V' and resid 148 through 163 Processing helix chain 'V' and resid 174 through 183 Processing helix chain 'V' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG V 197 " --> pdb=" O GLU V 193 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N GLN V 198 " --> pdb=" O HIS V 194 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU V 199 " --> pdb=" O LEU V 195 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N GLY V 200 " --> pdb=" O SER V 196 " (cutoff:3.500A) Processing helix chain 'W' and resid 5 through 9 Processing helix chain 'W' and resid 12 through 31 Processing helix chain 'W' and resid 32 through 36 Processing helix chain 'W' and resid 86 through 93 removed outlier: 4.164A pdb=" N ALA W 93 " --> pdb=" O ILE W 89 " (cutoff:3.500A) Processing helix chain 'W' and resid 101 through 122 Processing helix chain 'W' and resid 145 through 147 No H-bonds generated for 'chain 'W' and resid 145 through 147' Processing helix chain 'W' and resid 148 through 163 Processing helix chain 'W' and resid 174 through 183 Processing helix chain 'W' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG W 197 " --> pdb=" O GLU W 193 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N GLN W 198 " --> pdb=" O HIS W 194 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU W 199 " --> pdb=" O LEU W 195 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N GLY W 200 " --> pdb=" O SER W 196 " (cutoff:3.500A) Processing helix chain 'X' and resid 5 through 9 Processing helix chain 'X' and resid 12 through 31 Processing helix chain 'X' and resid 32 through 36 Processing helix chain 'X' and resid 86 through 93 removed outlier: 4.163A pdb=" N ALA X 93 " --> pdb=" O ILE X 89 " (cutoff:3.500A) Processing helix chain 'X' and resid 101 through 122 Processing helix chain 'X' and resid 145 through 147 No H-bonds generated for 'chain 'X' and resid 145 through 147' Processing helix chain 'X' and resid 148 through 163 Processing helix chain 'X' and resid 174 through 183 Processing helix chain 'X' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG X 197 " --> pdb=" O GLU X 193 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N GLN X 198 " --> pdb=" O HIS X 194 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU X 199 " --> pdb=" O LEU X 195 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N GLY X 200 " --> pdb=" O SER X 196 " (cutoff:3.500A) Processing helix chain 'Y' and resid 5 through 9 Processing helix chain 'Y' and resid 12 through 31 Processing helix chain 'Y' and resid 32 through 36 Processing helix chain 'Y' and resid 86 through 93 removed outlier: 4.164A pdb=" N ALA Y 93 " --> pdb=" O ILE Y 89 " (cutoff:3.500A) Processing helix chain 'Y' and resid 101 through 122 Processing helix chain 'Y' and resid 145 through 147 No H-bonds generated for 'chain 'Y' and resid 145 through 147' Processing helix chain 'Y' and resid 148 through 163 Processing helix chain 'Y' and resid 174 through 183 Processing helix chain 'Y' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG Y 197 " --> pdb=" O GLU Y 193 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N GLN Y 198 " --> pdb=" O HIS Y 194 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LEU Y 199 " --> pdb=" O LEU Y 195 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N GLY Y 200 " --> pdb=" O SER Y 196 " (cutoff:3.500A) Processing helix chain 'Z' and resid 5 through 9 Processing helix chain 'Z' and resid 12 through 31 Processing helix chain 'Z' and resid 32 through 36 Processing helix chain 'Z' and resid 86 through 93 removed outlier: 4.164A pdb=" N ALA Z 93 " --> pdb=" O ILE Z 89 " (cutoff:3.500A) Processing helix chain 'Z' and resid 101 through 122 Processing helix chain 'Z' and resid 145 through 147 No H-bonds generated for 'chain 'Z' and resid 145 through 147' Processing helix chain 'Z' and resid 148 through 163 Processing helix chain 'Z' and resid 174 through 183 Processing helix chain 'Z' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG Z 197 " --> pdb=" O GLU Z 193 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N GLN Z 198 " --> pdb=" O HIS Z 194 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU Z 199 " --> pdb=" O LEU Z 195 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N GLY Z 200 " --> pdb=" O SER Z 196 " (cutoff:3.500A) Processing helix chain '0' and resid 5 through 9 Processing helix chain '0' and resid 12 through 31 Processing helix chain '0' and resid 32 through 36 Processing helix chain '0' and resid 86 through 93 removed outlier: 4.164A pdb=" N ALA 0 93 " --> pdb=" O ILE 0 89 " (cutoff:3.500A) Processing helix chain '0' and resid 101 through 122 Processing helix chain '0' and resid 145 through 147 No H-bonds generated for 'chain '0' and resid 145 through 147' Processing helix chain '0' and resid 148 through 163 Processing helix chain '0' and resid 174 through 183 Processing helix chain '0' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG 0 197 " --> pdb=" O GLU 0 193 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N GLN 0 198 " --> pdb=" O HIS 0 194 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU 0 199 " --> pdb=" O LEU 0 195 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N GLY 0 200 " --> pdb=" O SER 0 196 " (cutoff:3.500A) Processing helix chain '1' and resid 5 through 9 Processing helix chain '1' and resid 12 through 31 Processing helix chain '1' and resid 32 through 36 Processing helix chain '1' and resid 86 through 93 removed outlier: 4.163A pdb=" N ALA 1 93 " --> pdb=" O ILE 1 89 " (cutoff:3.500A) Processing helix chain '1' and resid 101 through 122 Processing helix chain '1' and resid 145 through 147 No H-bonds generated for 'chain '1' and resid 145 through 147' Processing helix chain '1' and resid 148 through 163 Processing helix chain '1' and resid 174 through 183 Processing helix chain '1' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG 1 197 " --> pdb=" O GLU 1 193 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N GLN 1 198 " --> pdb=" O HIS 1 194 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU 1 199 " --> pdb=" O LEU 1 195 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N GLY 1 200 " --> pdb=" O SER 1 196 " (cutoff:3.500A) Processing helix chain '2' and resid 5 through 9 Processing helix chain '2' and resid 12 through 31 Processing helix chain '2' and resid 32 through 36 Processing helix chain '2' and resid 86 through 93 removed outlier: 4.164A pdb=" N ALA 2 93 " --> pdb=" O ILE 2 89 " (cutoff:3.500A) Processing helix chain '2' and resid 101 through 122 Processing helix chain '2' and resid 145 through 147 No H-bonds generated for 'chain '2' and resid 145 through 147' Processing helix chain '2' and resid 148 through 163 Processing helix chain '2' and resid 174 through 183 Processing helix chain '2' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG 2 197 " --> pdb=" O GLU 2 193 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N GLN 2 198 " --> pdb=" O HIS 2 194 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LEU 2 199 " --> pdb=" O LEU 2 195 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N GLY 2 200 " --> pdb=" O SER 2 196 " (cutoff:3.500A) Processing helix chain '3' and resid 5 through 9 Processing helix chain '3' and resid 12 through 31 Processing helix chain '3' and resid 32 through 36 Processing helix chain '3' and resid 86 through 93 removed outlier: 4.164A pdb=" N ALA 3 93 " --> pdb=" O ILE 3 89 " (cutoff:3.500A) Processing helix chain '3' and resid 101 through 122 Processing helix chain '3' and resid 145 through 147 No H-bonds generated for 'chain '3' and resid 145 through 147' Processing helix chain '3' and resid 148 through 163 Processing helix chain '3' and resid 174 through 183 Processing helix chain '3' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG 3 197 " --> pdb=" O GLU 3 193 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N GLN 3 198 " --> pdb=" O HIS 3 194 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LEU 3 199 " --> pdb=" O LEU 3 195 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N GLY 3 200 " --> pdb=" O SER 3 196 " (cutoff:3.500A) Processing helix chain '4' and resid 5 through 9 Processing helix chain '4' and resid 12 through 31 Processing helix chain '4' and resid 32 through 36 Processing helix chain '4' and resid 86 through 93 removed outlier: 4.163A pdb=" N ALA 4 93 " --> pdb=" O ILE 4 89 " (cutoff:3.500A) Processing helix chain '4' and resid 101 through 122 Processing helix chain '4' and resid 145 through 147 No H-bonds generated for 'chain '4' and resid 145 through 147' Processing helix chain '4' and resid 148 through 163 Processing helix chain '4' and resid 174 through 183 Processing helix chain '4' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG 4 197 " --> pdb=" O GLU 4 193 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N GLN 4 198 " --> pdb=" O HIS 4 194 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU 4 199 " --> pdb=" O LEU 4 195 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N GLY 4 200 " --> pdb=" O SER 4 196 " (cutoff:3.500A) Processing helix chain '5' and resid 5 through 9 Processing helix chain '5' and resid 12 through 31 Processing helix chain '5' and resid 32 through 36 Processing helix chain '5' and resid 86 through 93 removed outlier: 4.164A pdb=" N ALA 5 93 " --> pdb=" O ILE 5 89 " (cutoff:3.500A) Processing helix chain '5' and resid 101 through 122 Processing helix chain '5' and resid 145 through 147 No H-bonds generated for 'chain '5' and resid 145 through 147' Processing helix chain '5' and resid 148 through 163 Processing helix chain '5' and resid 174 through 183 Processing helix chain '5' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG 5 197 " --> pdb=" O GLU 5 193 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N GLN 5 198 " --> pdb=" O HIS 5 194 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LEU 5 199 " --> pdb=" O LEU 5 195 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N GLY 5 200 " --> pdb=" O SER 5 196 " (cutoff:3.500A) Processing helix chain '6' and resid 5 through 9 Processing helix chain '6' and resid 12 through 31 Processing helix chain '6' and resid 32 through 36 Processing helix chain '6' and resid 86 through 93 removed outlier: 4.164A pdb=" N ALA 6 93 " --> pdb=" O ILE 6 89 " (cutoff:3.500A) Processing helix chain '6' and resid 101 through 122 Processing helix chain '6' and resid 145 through 147 No H-bonds generated for 'chain '6' and resid 145 through 147' Processing helix chain '6' and resid 148 through 163 Processing helix chain '6' and resid 174 through 183 Processing helix chain '6' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG 6 197 " --> pdb=" O GLU 6 193 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N GLN 6 198 " --> pdb=" O HIS 6 194 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LEU 6 199 " --> pdb=" O LEU 6 195 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N GLY 6 200 " --> pdb=" O SER 6 196 " (cutoff:3.500A) Processing helix chain '7' and resid 5 through 9 Processing helix chain '7' and resid 12 through 31 Processing helix chain '7' and resid 32 through 36 Processing helix chain '7' and resid 86 through 93 removed outlier: 4.164A pdb=" N ALA 7 93 " --> pdb=" O ILE 7 89 " (cutoff:3.500A) Processing helix chain '7' and resid 101 through 122 Processing helix chain '7' and resid 145 through 147 No H-bonds generated for 'chain '7' and resid 145 through 147' Processing helix chain '7' and resid 148 through 163 Processing helix chain '7' and resid 174 through 183 Processing helix chain '7' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG 7 197 " --> pdb=" O GLU 7 193 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N GLN 7 198 " --> pdb=" O HIS 7 194 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU 7 199 " --> pdb=" O LEU 7 195 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N GLY 7 200 " --> pdb=" O SER 7 196 " (cutoff:3.500A) Processing helix chain '8' and resid 5 through 9 Processing helix chain '8' and resid 12 through 31 Processing helix chain '8' and resid 32 through 36 Processing helix chain '8' and resid 86 through 93 removed outlier: 4.164A pdb=" N ALA 8 93 " --> pdb=" O ILE 8 89 " (cutoff:3.500A) Processing helix chain '8' and resid 101 through 122 Processing helix chain '8' and resid 145 through 147 No H-bonds generated for 'chain '8' and resid 145 through 147' Processing helix chain '8' and resid 148 through 163 Processing helix chain '8' and resid 174 through 183 Processing helix chain '8' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG 8 197 " --> pdb=" O GLU 8 193 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N GLN 8 198 " --> pdb=" O HIS 8 194 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU 8 199 " --> pdb=" O LEU 8 195 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N GLY 8 200 " --> pdb=" O SER 8 196 " (cutoff:3.500A) Processing helix chain '9' and resid 5 through 9 Processing helix chain '9' and resid 12 through 31 Processing helix chain '9' and resid 32 through 36 Processing helix chain '9' and resid 86 through 93 removed outlier: 4.164A pdb=" N ALA 9 93 " --> pdb=" O ILE 9 89 " (cutoff:3.500A) Processing helix chain '9' and resid 101 through 122 Processing helix chain '9' and resid 145 through 147 No H-bonds generated for 'chain '9' and resid 145 through 147' Processing helix chain '9' and resid 148 through 163 Processing helix chain '9' and resid 174 through 183 Processing helix chain '9' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG 9 197 " --> pdb=" O GLU 9 193 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N GLN 9 198 " --> pdb=" O HIS 9 194 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LEU 9 199 " --> pdb=" O LEU 9 195 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N GLY 9 200 " --> pdb=" O SER 9 196 " (cutoff:3.500A) Processing helix chain 'a' and resid 5 through 9 Processing helix chain 'a' and resid 12 through 31 Processing helix chain 'a' and resid 32 through 36 Processing helix chain 'a' and resid 86 through 93 removed outlier: 4.164A pdb=" N ALA a 93 " --> pdb=" O ILE a 89 " (cutoff:3.500A) Processing helix chain 'a' and resid 101 through 122 Processing helix chain 'a' and resid 145 through 147 No H-bonds generated for 'chain 'a' and resid 145 through 147' Processing helix chain 'a' and resid 148 through 163 Processing helix chain 'a' and resid 174 through 183 Processing helix chain 'a' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG a 197 " --> pdb=" O GLU a 193 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N GLN a 198 " --> pdb=" O HIS a 194 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LEU a 199 " --> pdb=" O LEU a 195 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N GLY a 200 " --> pdb=" O SER a 196 " (cutoff:3.500A) Processing helix chain 'b' and resid 5 through 9 Processing helix chain 'b' and resid 12 through 31 Processing helix chain 'b' and resid 32 through 36 Processing helix chain 'b' and resid 86 through 93 removed outlier: 4.164A pdb=" N ALA b 93 " --> pdb=" O ILE b 89 " (cutoff:3.500A) Processing helix chain 'b' and resid 101 through 122 Processing helix chain 'b' and resid 145 through 147 No H-bonds generated for 'chain 'b' and resid 145 through 147' Processing helix chain 'b' and resid 148 through 163 Processing helix chain 'b' and resid 174 through 183 Processing helix chain 'b' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG b 197 " --> pdb=" O GLU b 193 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N GLN b 198 " --> pdb=" O HIS b 194 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU b 199 " --> pdb=" O LEU b 195 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N GLY b 200 " --> pdb=" O SER b 196 " (cutoff:3.500A) Processing helix chain 'c' and resid 5 through 9 Processing helix chain 'c' and resid 12 through 31 Processing helix chain 'c' and resid 32 through 36 Processing helix chain 'c' and resid 86 through 93 removed outlier: 4.164A pdb=" N ALA c 93 " --> pdb=" O ILE c 89 " (cutoff:3.500A) Processing helix chain 'c' and resid 101 through 122 Processing helix chain 'c' and resid 145 through 147 No H-bonds generated for 'chain 'c' and resid 145 through 147' Processing helix chain 'c' and resid 148 through 163 Processing helix chain 'c' and resid 174 through 183 Processing helix chain 'c' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG c 197 " --> pdb=" O GLU c 193 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N GLN c 198 " --> pdb=" O HIS c 194 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU c 199 " --> pdb=" O LEU c 195 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N GLY c 200 " --> pdb=" O SER c 196 " (cutoff:3.500A) Processing helix chain 'd' and resid 5 through 9 Processing helix chain 'd' and resid 12 through 31 Processing helix chain 'd' and resid 32 through 36 Processing helix chain 'd' and resid 86 through 93 removed outlier: 4.163A pdb=" N ALA d 93 " --> pdb=" O ILE d 89 " (cutoff:3.500A) Processing helix chain 'd' and resid 101 through 122 Processing helix chain 'd' and resid 145 through 147 No H-bonds generated for 'chain 'd' and resid 145 through 147' Processing helix chain 'd' and resid 148 through 163 Processing helix chain 'd' and resid 174 through 183 Processing helix chain 'd' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG d 197 " --> pdb=" O GLU d 193 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N GLN d 198 " --> pdb=" O HIS d 194 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU d 199 " --> pdb=" O LEU d 195 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N GLY d 200 " --> pdb=" O SER d 196 " (cutoff:3.500A) Processing helix chain 'e' and resid 5 through 9 Processing helix chain 'e' and resid 12 through 31 Processing helix chain 'e' and resid 32 through 36 Processing helix chain 'e' and resid 86 through 93 removed outlier: 4.163A pdb=" N ALA e 93 " --> pdb=" O ILE e 89 " (cutoff:3.500A) Processing helix chain 'e' and resid 101 through 122 Processing helix chain 'e' and resid 145 through 147 No H-bonds generated for 'chain 'e' and resid 145 through 147' Processing helix chain 'e' and resid 148 through 163 Processing helix chain 'e' and resid 174 through 183 Processing helix chain 'e' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG e 197 " --> pdb=" O GLU e 193 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N GLN e 198 " --> pdb=" O HIS e 194 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU e 199 " --> pdb=" O LEU e 195 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N GLY e 200 " --> pdb=" O SER e 196 " (cutoff:3.500A) Processing helix chain 'f' and resid 5 through 9 Processing helix chain 'f' and resid 12 through 31 Processing helix chain 'f' and resid 32 through 36 Processing helix chain 'f' and resid 86 through 93 removed outlier: 4.164A pdb=" N ALA f 93 " --> pdb=" O ILE f 89 " (cutoff:3.500A) Processing helix chain 'f' and resid 101 through 122 Processing helix chain 'f' and resid 145 through 147 No H-bonds generated for 'chain 'f' and resid 145 through 147' Processing helix chain 'f' and resid 148 through 163 Processing helix chain 'f' and resid 174 through 183 Processing helix chain 'f' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG f 197 " --> pdb=" O GLU f 193 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N GLN f 198 " --> pdb=" O HIS f 194 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LEU f 199 " --> pdb=" O LEU f 195 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N GLY f 200 " --> pdb=" O SER f 196 " (cutoff:3.500A) Processing helix chain 'g' and resid 5 through 9 Processing helix chain 'g' and resid 12 through 31 Processing helix chain 'g' and resid 32 through 36 Processing helix chain 'g' and resid 86 through 93 removed outlier: 4.164A pdb=" N ALA g 93 " --> pdb=" O ILE g 89 " (cutoff:3.500A) Processing helix chain 'g' and resid 101 through 122 Processing helix chain 'g' and resid 145 through 147 No H-bonds generated for 'chain 'g' and resid 145 through 147' Processing helix chain 'g' and resid 148 through 163 Processing helix chain 'g' and resid 174 through 183 Processing helix chain 'g' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG g 197 " --> pdb=" O GLU g 193 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N GLN g 198 " --> pdb=" O HIS g 194 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LEU g 199 " --> pdb=" O LEU g 195 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N GLY g 200 " --> pdb=" O SER g 196 " (cutoff:3.500A) Processing helix chain 'h' and resid 5 through 9 Processing helix chain 'h' and resid 12 through 31 Processing helix chain 'h' and resid 32 through 36 Processing helix chain 'h' and resid 86 through 93 removed outlier: 4.164A pdb=" N ALA h 93 " --> pdb=" O ILE h 89 " (cutoff:3.500A) Processing helix chain 'h' and resid 101 through 122 Processing helix chain 'h' and resid 145 through 147 No H-bonds generated for 'chain 'h' and resid 145 through 147' Processing helix chain 'h' and resid 148 through 163 Processing helix chain 'h' and resid 174 through 183 Processing helix chain 'h' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG h 197 " --> pdb=" O GLU h 193 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N GLN h 198 " --> pdb=" O HIS h 194 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU h 199 " --> pdb=" O LEU h 195 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N GLY h 200 " --> pdb=" O SER h 196 " (cutoff:3.500A) Processing helix chain 'i' and resid 5 through 9 Processing helix chain 'i' and resid 12 through 31 Processing helix chain 'i' and resid 32 through 36 Processing helix chain 'i' and resid 86 through 93 removed outlier: 4.164A pdb=" N ALA i 93 " --> pdb=" O ILE i 89 " (cutoff:3.500A) Processing helix chain 'i' and resid 101 through 122 Processing helix chain 'i' and resid 145 through 147 No H-bonds generated for 'chain 'i' and resid 145 through 147' Processing helix chain 'i' and resid 148 through 163 Processing helix chain 'i' and resid 174 through 183 Processing helix chain 'i' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG i 197 " --> pdb=" O GLU i 193 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N GLN i 198 " --> pdb=" O HIS i 194 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU i 199 " --> pdb=" O LEU i 195 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N GLY i 200 " --> pdb=" O SER i 196 " (cutoff:3.500A) Processing helix chain 'j' and resid 5 through 9 Processing helix chain 'j' and resid 12 through 31 Processing helix chain 'j' and resid 32 through 36 Processing helix chain 'j' and resid 86 through 93 removed outlier: 4.164A pdb=" N ALA j 93 " --> pdb=" O ILE j 89 " (cutoff:3.500A) Processing helix chain 'j' and resid 101 through 122 Processing helix chain 'j' and resid 145 through 147 No H-bonds generated for 'chain 'j' and resid 145 through 147' Processing helix chain 'j' and resid 148 through 163 Processing helix chain 'j' and resid 174 through 183 Processing helix chain 'j' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG j 197 " --> pdb=" O GLU j 193 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N GLN j 198 " --> pdb=" O HIS j 194 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LEU j 199 " --> pdb=" O LEU j 195 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N GLY j 200 " --> pdb=" O SER j 196 " (cutoff:3.500A) Processing helix chain 'k' and resid 5 through 9 Processing helix chain 'k' and resid 12 through 31 Processing helix chain 'k' and resid 32 through 36 Processing helix chain 'k' and resid 86 through 93 removed outlier: 4.164A pdb=" N ALA k 93 " --> pdb=" O ILE k 89 " (cutoff:3.500A) Processing helix chain 'k' and resid 101 through 122 Processing helix chain 'k' and resid 145 through 147 No H-bonds generated for 'chain 'k' and resid 145 through 147' Processing helix chain 'k' and resid 148 through 163 Processing helix chain 'k' and resid 174 through 183 Processing helix chain 'k' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG k 197 " --> pdb=" O GLU k 193 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N GLN k 198 " --> pdb=" O HIS k 194 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LEU k 199 " --> pdb=" O LEU k 195 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N GLY k 200 " --> pdb=" O SER k 196 " (cutoff:3.500A) Processing helix chain 'l' and resid 5 through 9 Processing helix chain 'l' and resid 12 through 31 Processing helix chain 'l' and resid 32 through 36 Processing helix chain 'l' and resid 86 through 93 removed outlier: 4.164A pdb=" N ALA l 93 " --> pdb=" O ILE l 89 " (cutoff:3.500A) Processing helix chain 'l' and resid 101 through 122 Processing helix chain 'l' and resid 145 through 147 No H-bonds generated for 'chain 'l' and resid 145 through 147' Processing helix chain 'l' and resid 148 through 163 Processing helix chain 'l' and resid 174 through 183 Processing helix chain 'l' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG l 197 " --> pdb=" O GLU l 193 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N GLN l 198 " --> pdb=" O HIS l 194 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU l 199 " --> pdb=" O LEU l 195 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N GLY l 200 " --> pdb=" O SER l 196 " (cutoff:3.500A) Processing helix chain 'm' and resid 5 through 9 Processing helix chain 'm' and resid 12 through 31 Processing helix chain 'm' and resid 32 through 36 Processing helix chain 'm' and resid 86 through 93 removed outlier: 4.164A pdb=" N ALA m 93 " --> pdb=" O ILE m 89 " (cutoff:3.500A) Processing helix chain 'm' and resid 101 through 122 Processing helix chain 'm' and resid 145 through 147 No H-bonds generated for 'chain 'm' and resid 145 through 147' Processing helix chain 'm' and resid 148 through 163 Processing helix chain 'm' and resid 174 through 183 Processing helix chain 'm' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG m 197 " --> pdb=" O GLU m 193 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N GLN m 198 " --> pdb=" O HIS m 194 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU m 199 " --> pdb=" O LEU m 195 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N GLY m 200 " --> pdb=" O SER m 196 " (cutoff:3.500A) Processing helix chain 'n' and resid 5 through 9 Processing helix chain 'n' and resid 12 through 31 Processing helix chain 'n' and resid 32 through 36 Processing helix chain 'n' and resid 86 through 93 removed outlier: 4.163A pdb=" N ALA n 93 " --> pdb=" O ILE n 89 " (cutoff:3.500A) Processing helix chain 'n' and resid 101 through 122 Processing helix chain 'n' and resid 145 through 147 No H-bonds generated for 'chain 'n' and resid 145 through 147' Processing helix chain 'n' and resid 148 through 163 Processing helix chain 'n' and resid 174 through 183 Processing helix chain 'n' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG n 197 " --> pdb=" O GLU n 193 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N GLN n 198 " --> pdb=" O HIS n 194 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU n 199 " --> pdb=" O LEU n 195 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N GLY n 200 " --> pdb=" O SER n 196 " (cutoff:3.500A) Processing helix chain 'o' and resid 5 through 9 Processing helix chain 'o' and resid 12 through 31 Processing helix chain 'o' and resid 32 through 36 Processing helix chain 'o' and resid 86 through 93 removed outlier: 4.164A pdb=" N ALA o 93 " --> pdb=" O ILE o 89 " (cutoff:3.500A) Processing helix chain 'o' and resid 101 through 122 Processing helix chain 'o' and resid 145 through 147 No H-bonds generated for 'chain 'o' and resid 145 through 147' Processing helix chain 'o' and resid 148 through 163 Processing helix chain 'o' and resid 174 through 183 Processing helix chain 'o' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG o 197 " --> pdb=" O GLU o 193 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N GLN o 198 " --> pdb=" O HIS o 194 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LEU o 199 " --> pdb=" O LEU o 195 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N GLY o 200 " --> pdb=" O SER o 196 " (cutoff:3.500A) Processing helix chain 'p' and resid 5 through 9 Processing helix chain 'p' and resid 12 through 31 Processing helix chain 'p' and resid 32 through 36 Processing helix chain 'p' and resid 86 through 93 removed outlier: 4.164A pdb=" N ALA p 93 " --> pdb=" O ILE p 89 " (cutoff:3.500A) Processing helix chain 'p' and resid 101 through 122 Processing helix chain 'p' and resid 145 through 147 No H-bonds generated for 'chain 'p' and resid 145 through 147' Processing helix chain 'p' and resid 148 through 163 Processing helix chain 'p' and resid 174 through 183 Processing helix chain 'p' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG p 197 " --> pdb=" O GLU p 193 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N GLN p 198 " --> pdb=" O HIS p 194 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU p 199 " --> pdb=" O LEU p 195 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N GLY p 200 " --> pdb=" O SER p 196 " (cutoff:3.500A) Processing helix chain 'q' and resid 5 through 9 Processing helix chain 'q' and resid 12 through 31 Processing helix chain 'q' and resid 32 through 36 Processing helix chain 'q' and resid 86 through 93 removed outlier: 4.164A pdb=" N ALA q 93 " --> pdb=" O ILE q 89 " (cutoff:3.500A) Processing helix chain 'q' and resid 101 through 122 Processing helix chain 'q' and resid 145 through 147 No H-bonds generated for 'chain 'q' and resid 145 through 147' Processing helix chain 'q' and resid 148 through 163 Processing helix chain 'q' and resid 174 through 183 Processing helix chain 'q' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG q 197 " --> pdb=" O GLU q 193 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N GLN q 198 " --> pdb=" O HIS q 194 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU q 199 " --> pdb=" O LEU q 195 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N GLY q 200 " --> pdb=" O SER q 196 " (cutoff:3.500A) Processing helix chain 'r' and resid 5 through 9 Processing helix chain 'r' and resid 12 through 31 Processing helix chain 'r' and resid 32 through 36 Processing helix chain 'r' and resid 86 through 93 removed outlier: 4.163A pdb=" N ALA r 93 " --> pdb=" O ILE r 89 " (cutoff:3.500A) Processing helix chain 'r' and resid 101 through 122 Processing helix chain 'r' and resid 145 through 147 No H-bonds generated for 'chain 'r' and resid 145 through 147' Processing helix chain 'r' and resid 148 through 163 Processing helix chain 'r' and resid 174 through 183 Processing helix chain 'r' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG r 197 " --> pdb=" O GLU r 193 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N GLN r 198 " --> pdb=" O HIS r 194 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU r 199 " --> pdb=" O LEU r 195 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N GLY r 200 " --> pdb=" O SER r 196 " (cutoff:3.500A) Processing helix chain 's' and resid 5 through 9 Processing helix chain 's' and resid 12 through 31 Processing helix chain 's' and resid 32 through 36 Processing helix chain 's' and resid 86 through 93 removed outlier: 4.164A pdb=" N ALA s 93 " --> pdb=" O ILE s 89 " (cutoff:3.500A) Processing helix chain 's' and resid 101 through 122 Processing helix chain 's' and resid 145 through 147 No H-bonds generated for 'chain 's' and resid 145 through 147' Processing helix chain 's' and resid 148 through 163 Processing helix chain 's' and resid 174 through 183 Processing helix chain 's' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG s 197 " --> pdb=" O GLU s 193 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N GLN s 198 " --> pdb=" O HIS s 194 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LEU s 199 " --> pdb=" O LEU s 195 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N GLY s 200 " --> pdb=" O SER s 196 " (cutoff:3.500A) Processing helix chain 't' and resid 5 through 9 Processing helix chain 't' and resid 12 through 31 Processing helix chain 't' and resid 32 through 36 Processing helix chain 't' and resid 86 through 93 removed outlier: 4.164A pdb=" N ALA t 93 " --> pdb=" O ILE t 89 " (cutoff:3.500A) Processing helix chain 't' and resid 101 through 122 Processing helix chain 't' and resid 145 through 147 No H-bonds generated for 'chain 't' and resid 145 through 147' Processing helix chain 't' and resid 148 through 163 Processing helix chain 't' and resid 174 through 183 Processing helix chain 't' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG t 197 " --> pdb=" O GLU t 193 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N GLN t 198 " --> pdb=" O HIS t 194 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU t 199 " --> pdb=" O LEU t 195 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N GLY t 200 " --> pdb=" O SER t 196 " (cutoff:3.500A) Processing helix chain 'u' and resid 5 through 9 Processing helix chain 'u' and resid 12 through 31 Processing helix chain 'u' and resid 32 through 36 Processing helix chain 'u' and resid 86 through 93 removed outlier: 4.164A pdb=" N ALA u 93 " --> pdb=" O ILE u 89 " (cutoff:3.500A) Processing helix chain 'u' and resid 101 through 122 Processing helix chain 'u' and resid 145 through 147 No H-bonds generated for 'chain 'u' and resid 145 through 147' Processing helix chain 'u' and resid 148 through 163 Processing helix chain 'u' and resid 174 through 183 Processing helix chain 'u' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG u 197 " --> pdb=" O GLU u 193 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N GLN u 198 " --> pdb=" O HIS u 194 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU u 199 " --> pdb=" O LEU u 195 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N GLY u 200 " --> pdb=" O SER u 196 " (cutoff:3.500A) Processing helix chain 'v' and resid 5 through 9 Processing helix chain 'v' and resid 12 through 31 Processing helix chain 'v' and resid 32 through 36 Processing helix chain 'v' and resid 86 through 93 removed outlier: 4.163A pdb=" N ALA v 93 " --> pdb=" O ILE v 89 " (cutoff:3.500A) Processing helix chain 'v' and resid 101 through 122 Processing helix chain 'v' and resid 145 through 147 No H-bonds generated for 'chain 'v' and resid 145 through 147' Processing helix chain 'v' and resid 148 through 163 Processing helix chain 'v' and resid 174 through 183 Processing helix chain 'v' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG v 197 " --> pdb=" O GLU v 193 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N GLN v 198 " --> pdb=" O HIS v 194 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU v 199 " --> pdb=" O LEU v 195 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N GLY v 200 " --> pdb=" O SER v 196 " (cutoff:3.500A) Processing helix chain 'w' and resid 5 through 9 Processing helix chain 'w' and resid 12 through 31 Processing helix chain 'w' and resid 32 through 36 Processing helix chain 'w' and resid 86 through 93 removed outlier: 4.164A pdb=" N ALA w 93 " --> pdb=" O ILE w 89 " (cutoff:3.500A) Processing helix chain 'w' and resid 101 through 122 Processing helix chain 'w' and resid 145 through 147 No H-bonds generated for 'chain 'w' and resid 145 through 147' Processing helix chain 'w' and resid 148 through 163 Processing helix chain 'w' and resid 174 through 183 Processing helix chain 'w' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG w 197 " --> pdb=" O GLU w 193 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N GLN w 198 " --> pdb=" O HIS w 194 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LEU w 199 " --> pdb=" O LEU w 195 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N GLY w 200 " --> pdb=" O SER w 196 " (cutoff:3.500A) Processing helix chain 'x' and resid 5 through 9 Processing helix chain 'x' and resid 12 through 31 Processing helix chain 'x' and resid 32 through 36 Processing helix chain 'x' and resid 86 through 93 removed outlier: 4.164A pdb=" N ALA x 93 " --> pdb=" O ILE x 89 " (cutoff:3.500A) Processing helix chain 'x' and resid 101 through 122 Processing helix chain 'x' and resid 145 through 147 No H-bonds generated for 'chain 'x' and resid 145 through 147' Processing helix chain 'x' and resid 148 through 163 Processing helix chain 'x' and resid 174 through 183 Processing helix chain 'x' and resid 190 through 200 removed outlier: 3.658A pdb=" N ARG x 197 " --> pdb=" O GLU x 193 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N GLN x 198 " --> pdb=" O HIS x 194 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LEU x 199 " --> pdb=" O LEU x 195 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N GLY x 200 " --> pdb=" O SER x 196 " (cutoff:3.500A) Processing sheet with id= 1, first strand: chain 'A' and resid 38 through 40 removed outlier: 6.460A pdb=" N ASP A 38 " --> pdb=" O LEU A 225 " (cutoff:3.500A) removed outlier: 7.109A pdb=" N LEU A 227 " --> pdb=" O ASP A 38 " (cutoff:3.500A) removed outlier: 6.843A pdb=" N ALA A 40 " --> pdb=" O LEU A 227 " (cutoff:3.500A) removed outlier: 8.073A pdb=" N GLN A 229 " --> pdb=" O ALA A 40 " (cutoff:3.500A) removed outlier: 10.428A pdb=" N LEU A 227 " --> pdb=" O LEU A 254 " (cutoff:3.500A) removed outlier: 11.443A pdb=" N LEU A 254 " --> pdb=" O LEU A 227 " (cutoff:3.500A) removed outlier: 9.208A pdb=" N GLN A 229 " --> pdb=" O GLY A 252 " (cutoff:3.500A) removed outlier: 8.236A pdb=" N GLY A 252 " --> pdb=" O GLN A 229 " (cutoff:3.500A) removed outlier: 7.215A pdb=" N LEU A 231 " --> pdb=" O THR A 250 " (cutoff:3.500A) removed outlier: 8.676A pdb=" N THR A 250 " --> pdb=" O LEU A 231 " (cutoff:3.500A) removed outlier: 5.658A pdb=" N ILE A 233 " --> pdb=" O GLN A 248 " (cutoff:3.500A) removed outlier: 6.912A pdb=" N GLN A 248 " --> pdb=" O ILE A 233 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N TYR A 235 " --> pdb=" O TYR A 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR A 246 " --> pdb=" O TYR A 235 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'A' and resid 49 through 58 removed outlier: 7.288A pdb=" N ILE A 71 " --> pdb=" O THR A 52 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N HIS A 54 " --> pdb=" O GLN A 69 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N GLN A 69 " --> pdb=" O HIS A 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG A 56 " --> pdb=" O VAL A 67 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N VAL A 67 " --> pdb=" O ARG A 56 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'A' and resid 140 through 141 Processing sheet with id= 4, first strand: chain 'B' and resid 38 through 40 removed outlier: 6.459A pdb=" N ASP B 38 " --> pdb=" O LEU B 225 " (cutoff:3.500A) removed outlier: 7.109A pdb=" N LEU B 227 " --> pdb=" O ASP B 38 " (cutoff:3.500A) removed outlier: 6.843A pdb=" N ALA B 40 " --> pdb=" O LEU B 227 " (cutoff:3.500A) removed outlier: 8.072A pdb=" N GLN B 229 " --> pdb=" O ALA B 40 " (cutoff:3.500A) removed outlier: 10.428A pdb=" N LEU B 227 " --> pdb=" O LEU B 254 " (cutoff:3.500A) removed outlier: 11.442A pdb=" N LEU B 254 " --> pdb=" O LEU B 227 " (cutoff:3.500A) removed outlier: 9.208A pdb=" N GLN B 229 " --> pdb=" O GLY B 252 " (cutoff:3.500A) removed outlier: 8.235A pdb=" N GLY B 252 " --> pdb=" O GLN B 229 " (cutoff:3.500A) removed outlier: 7.214A pdb=" N LEU B 231 " --> pdb=" O THR B 250 " (cutoff:3.500A) removed outlier: 8.676A pdb=" N THR B 250 " --> pdb=" O LEU B 231 " (cutoff:3.500A) removed outlier: 5.657A pdb=" N ILE B 233 " --> pdb=" O GLN B 248 " (cutoff:3.500A) removed outlier: 6.912A pdb=" N GLN B 248 " --> pdb=" O ILE B 233 " (cutoff:3.500A) removed outlier: 5.460A pdb=" N TYR B 235 " --> pdb=" O TYR B 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR B 246 " --> pdb=" O TYR B 235 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'B' and resid 49 through 58 removed outlier: 7.288A pdb=" N ILE B 71 " --> pdb=" O THR B 52 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N HIS B 54 " --> pdb=" O GLN B 69 " (cutoff:3.500A) removed outlier: 6.788A pdb=" N GLN B 69 " --> pdb=" O HIS B 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG B 56 " --> pdb=" O VAL B 67 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N VAL B 67 " --> pdb=" O ARG B 56 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'B' and resid 140 through 141 Processing sheet with id= 7, first strand: chain 'C' and resid 38 through 40 removed outlier: 6.460A pdb=" N ASP C 38 " --> pdb=" O LEU C 225 " (cutoff:3.500A) removed outlier: 7.109A pdb=" N LEU C 227 " --> pdb=" O ASP C 38 " (cutoff:3.500A) removed outlier: 6.843A pdb=" N ALA C 40 " --> pdb=" O LEU C 227 " (cutoff:3.500A) removed outlier: 8.074A pdb=" N GLN C 229 " --> pdb=" O ALA C 40 " (cutoff:3.500A) removed outlier: 10.427A pdb=" N LEU C 227 " --> pdb=" O LEU C 254 " (cutoff:3.500A) removed outlier: 11.444A pdb=" N LEU C 254 " --> pdb=" O LEU C 227 " (cutoff:3.500A) removed outlier: 9.209A pdb=" N GLN C 229 " --> pdb=" O GLY C 252 " (cutoff:3.500A) removed outlier: 8.236A pdb=" N GLY C 252 " --> pdb=" O GLN C 229 " (cutoff:3.500A) removed outlier: 7.215A pdb=" N LEU C 231 " --> pdb=" O THR C 250 " (cutoff:3.500A) removed outlier: 8.676A pdb=" N THR C 250 " --> pdb=" O LEU C 231 " (cutoff:3.500A) removed outlier: 5.659A pdb=" N ILE C 233 " --> pdb=" O GLN C 248 " (cutoff:3.500A) removed outlier: 6.911A pdb=" N GLN C 248 " --> pdb=" O ILE C 233 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N TYR C 235 " --> pdb=" O TYR C 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR C 246 " --> pdb=" O TYR C 235 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'C' and resid 49 through 58 removed outlier: 7.287A pdb=" N ILE C 71 " --> pdb=" O THR C 52 " (cutoff:3.500A) removed outlier: 7.002A pdb=" N HIS C 54 " --> pdb=" O GLN C 69 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N GLN C 69 " --> pdb=" O HIS C 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG C 56 " --> pdb=" O VAL C 67 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N VAL C 67 " --> pdb=" O ARG C 56 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'C' and resid 140 through 141 Processing sheet with id= 10, first strand: chain 'D' and resid 38 through 40 removed outlier: 6.460A pdb=" N ASP D 38 " --> pdb=" O LEU D 225 " (cutoff:3.500A) removed outlier: 7.108A pdb=" N LEU D 227 " --> pdb=" O ASP D 38 " (cutoff:3.500A) removed outlier: 6.844A pdb=" N ALA D 40 " --> pdb=" O LEU D 227 " (cutoff:3.500A) removed outlier: 8.072A pdb=" N GLN D 229 " --> pdb=" O ALA D 40 " (cutoff:3.500A) removed outlier: 10.427A pdb=" N LEU D 227 " --> pdb=" O LEU D 254 " (cutoff:3.500A) removed outlier: 11.444A pdb=" N LEU D 254 " --> pdb=" O LEU D 227 " (cutoff:3.500A) removed outlier: 9.208A pdb=" N GLN D 229 " --> pdb=" O GLY D 252 " (cutoff:3.500A) removed outlier: 8.236A pdb=" N GLY D 252 " --> pdb=" O GLN D 229 " (cutoff:3.500A) removed outlier: 7.214A pdb=" N LEU D 231 " --> pdb=" O THR D 250 " (cutoff:3.500A) removed outlier: 8.675A pdb=" N THR D 250 " --> pdb=" O LEU D 231 " (cutoff:3.500A) removed outlier: 5.657A pdb=" N ILE D 233 " --> pdb=" O GLN D 248 " (cutoff:3.500A) removed outlier: 6.912A pdb=" N GLN D 248 " --> pdb=" O ILE D 233 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N TYR D 235 " --> pdb=" O TYR D 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR D 246 " --> pdb=" O TYR D 235 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'D' and resid 49 through 58 removed outlier: 7.287A pdb=" N ILE D 71 " --> pdb=" O THR D 52 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N HIS D 54 " --> pdb=" O GLN D 69 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N GLN D 69 " --> pdb=" O HIS D 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG D 56 " --> pdb=" O VAL D 67 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N VAL D 67 " --> pdb=" O ARG D 56 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'D' and resid 140 through 141 Processing sheet with id= 13, first strand: chain 'E' and resid 38 through 40 removed outlier: 6.460A pdb=" N ASP E 38 " --> pdb=" O LEU E 225 " (cutoff:3.500A) removed outlier: 7.108A pdb=" N LEU E 227 " --> pdb=" O ASP E 38 " (cutoff:3.500A) removed outlier: 6.844A pdb=" N ALA E 40 " --> pdb=" O LEU E 227 " (cutoff:3.500A) removed outlier: 8.073A pdb=" N GLN E 229 " --> pdb=" O ALA E 40 " (cutoff:3.500A) removed outlier: 10.427A pdb=" N LEU E 227 " --> pdb=" O LEU E 254 " (cutoff:3.500A) removed outlier: 11.444A pdb=" N LEU E 254 " --> pdb=" O LEU E 227 " (cutoff:3.500A) removed outlier: 9.209A pdb=" N GLN E 229 " --> pdb=" O GLY E 252 " (cutoff:3.500A) removed outlier: 8.236A pdb=" N GLY E 252 " --> pdb=" O GLN E 229 " (cutoff:3.500A) removed outlier: 7.215A pdb=" N LEU E 231 " --> pdb=" O THR E 250 " (cutoff:3.500A) removed outlier: 8.675A pdb=" N THR E 250 " --> pdb=" O LEU E 231 " (cutoff:3.500A) removed outlier: 5.658A pdb=" N ILE E 233 " --> pdb=" O GLN E 248 " (cutoff:3.500A) removed outlier: 6.911A pdb=" N GLN E 248 " --> pdb=" O ILE E 233 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N TYR E 235 " --> pdb=" O TYR E 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR E 246 " --> pdb=" O TYR E 235 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'E' and resid 49 through 58 removed outlier: 7.288A pdb=" N ILE E 71 " --> pdb=" O THR E 52 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N HIS E 54 " --> pdb=" O GLN E 69 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N GLN E 69 " --> pdb=" O HIS E 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG E 56 " --> pdb=" O VAL E 67 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N VAL E 67 " --> pdb=" O ARG E 56 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'E' and resid 140 through 141 Processing sheet with id= 16, first strand: chain 'F' and resid 38 through 40 removed outlier: 6.460A pdb=" N ASP F 38 " --> pdb=" O LEU F 225 " (cutoff:3.500A) removed outlier: 7.108A pdb=" N LEU F 227 " --> pdb=" O ASP F 38 " (cutoff:3.500A) removed outlier: 6.844A pdb=" N ALA F 40 " --> pdb=" O LEU F 227 " (cutoff:3.500A) removed outlier: 8.073A pdb=" N GLN F 229 " --> pdb=" O ALA F 40 " (cutoff:3.500A) removed outlier: 10.427A pdb=" N LEU F 227 " --> pdb=" O LEU F 254 " (cutoff:3.500A) removed outlier: 11.444A pdb=" N LEU F 254 " --> pdb=" O LEU F 227 " (cutoff:3.500A) removed outlier: 9.209A pdb=" N GLN F 229 " --> pdb=" O GLY F 252 " (cutoff:3.500A) removed outlier: 8.236A pdb=" N GLY F 252 " --> pdb=" O GLN F 229 " (cutoff:3.500A) removed outlier: 7.215A pdb=" N LEU F 231 " --> pdb=" O THR F 250 " (cutoff:3.500A) removed outlier: 8.675A pdb=" N THR F 250 " --> pdb=" O LEU F 231 " (cutoff:3.500A) removed outlier: 5.658A pdb=" N ILE F 233 " --> pdb=" O GLN F 248 " (cutoff:3.500A) removed outlier: 6.911A pdb=" N GLN F 248 " --> pdb=" O ILE F 233 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N TYR F 235 " --> pdb=" O TYR F 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR F 246 " --> pdb=" O TYR F 235 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'F' and resid 49 through 58 removed outlier: 7.288A pdb=" N ILE F 71 " --> pdb=" O THR F 52 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N HIS F 54 " --> pdb=" O GLN F 69 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N GLN F 69 " --> pdb=" O HIS F 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG F 56 " --> pdb=" O VAL F 67 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N VAL F 67 " --> pdb=" O ARG F 56 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'F' and resid 140 through 141 Processing sheet with id= 19, first strand: chain 'G' and resid 38 through 40 removed outlier: 6.460A pdb=" N ASP G 38 " --> pdb=" O LEU G 225 " (cutoff:3.500A) removed outlier: 7.109A pdb=" N LEU G 227 " --> pdb=" O ASP G 38 " (cutoff:3.500A) removed outlier: 6.843A pdb=" N ALA G 40 " --> pdb=" O LEU G 227 " (cutoff:3.500A) removed outlier: 8.073A pdb=" N GLN G 229 " --> pdb=" O ALA G 40 " (cutoff:3.500A) removed outlier: 10.428A pdb=" N LEU G 227 " --> pdb=" O LEU G 254 " (cutoff:3.500A) removed outlier: 11.443A pdb=" N LEU G 254 " --> pdb=" O LEU G 227 " (cutoff:3.500A) removed outlier: 9.208A pdb=" N GLN G 229 " --> pdb=" O GLY G 252 " (cutoff:3.500A) removed outlier: 8.236A pdb=" N GLY G 252 " --> pdb=" O GLN G 229 " (cutoff:3.500A) removed outlier: 7.215A pdb=" N LEU G 231 " --> pdb=" O THR G 250 " (cutoff:3.500A) removed outlier: 8.676A pdb=" N THR G 250 " --> pdb=" O LEU G 231 " (cutoff:3.500A) removed outlier: 5.658A pdb=" N ILE G 233 " --> pdb=" O GLN G 248 " (cutoff:3.500A) removed outlier: 6.912A pdb=" N GLN G 248 " --> pdb=" O ILE G 233 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N TYR G 235 " --> pdb=" O TYR G 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR G 246 " --> pdb=" O TYR G 235 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'G' and resid 49 through 58 removed outlier: 7.288A pdb=" N ILE G 71 " --> pdb=" O THR G 52 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N HIS G 54 " --> pdb=" O GLN G 69 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N GLN G 69 " --> pdb=" O HIS G 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG G 56 " --> pdb=" O VAL G 67 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N VAL G 67 " --> pdb=" O ARG G 56 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'G' and resid 140 through 141 Processing sheet with id= 22, first strand: chain 'H' and resid 38 through 40 removed outlier: 6.459A pdb=" N ASP H 38 " --> pdb=" O LEU H 225 " (cutoff:3.500A) removed outlier: 7.109A pdb=" N LEU H 227 " --> pdb=" O ASP H 38 " (cutoff:3.500A) removed outlier: 6.843A pdb=" N ALA H 40 " --> pdb=" O LEU H 227 " (cutoff:3.500A) removed outlier: 8.072A pdb=" N GLN H 229 " --> pdb=" O ALA H 40 " (cutoff:3.500A) removed outlier: 10.428A pdb=" N LEU H 227 " --> pdb=" O LEU H 254 " (cutoff:3.500A) removed outlier: 11.442A pdb=" N LEU H 254 " --> pdb=" O LEU H 227 " (cutoff:3.500A) removed outlier: 9.208A pdb=" N GLN H 229 " --> pdb=" O GLY H 252 " (cutoff:3.500A) removed outlier: 8.235A pdb=" N GLY H 252 " --> pdb=" O GLN H 229 " (cutoff:3.500A) removed outlier: 7.214A pdb=" N LEU H 231 " --> pdb=" O THR H 250 " (cutoff:3.500A) removed outlier: 8.676A pdb=" N THR H 250 " --> pdb=" O LEU H 231 " (cutoff:3.500A) removed outlier: 5.657A pdb=" N ILE H 233 " --> pdb=" O GLN H 248 " (cutoff:3.500A) removed outlier: 6.912A pdb=" N GLN H 248 " --> pdb=" O ILE H 233 " (cutoff:3.500A) removed outlier: 5.460A pdb=" N TYR H 235 " --> pdb=" O TYR H 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR H 246 " --> pdb=" O TYR H 235 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'H' and resid 49 through 58 removed outlier: 7.288A pdb=" N ILE H 71 " --> pdb=" O THR H 52 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N HIS H 54 " --> pdb=" O GLN H 69 " (cutoff:3.500A) removed outlier: 6.788A pdb=" N GLN H 69 " --> pdb=" O HIS H 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG H 56 " --> pdb=" O VAL H 67 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N VAL H 67 " --> pdb=" O ARG H 56 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'H' and resid 140 through 141 Processing sheet with id= 25, first strand: chain 'I' and resid 38 through 40 removed outlier: 6.460A pdb=" N ASP I 38 " --> pdb=" O LEU I 225 " (cutoff:3.500A) removed outlier: 7.109A pdb=" N LEU I 227 " --> pdb=" O ASP I 38 " (cutoff:3.500A) removed outlier: 6.843A pdb=" N ALA I 40 " --> pdb=" O LEU I 227 " (cutoff:3.500A) removed outlier: 8.074A pdb=" N GLN I 229 " --> pdb=" O ALA I 40 " (cutoff:3.500A) removed outlier: 10.427A pdb=" N LEU I 227 " --> pdb=" O LEU I 254 " (cutoff:3.500A) removed outlier: 11.444A pdb=" N LEU I 254 " --> pdb=" O LEU I 227 " (cutoff:3.500A) removed outlier: 9.209A pdb=" N GLN I 229 " --> pdb=" O GLY I 252 " (cutoff:3.500A) removed outlier: 8.236A pdb=" N GLY I 252 " --> pdb=" O GLN I 229 " (cutoff:3.500A) removed outlier: 7.215A pdb=" N LEU I 231 " --> pdb=" O THR I 250 " (cutoff:3.500A) removed outlier: 8.676A pdb=" N THR I 250 " --> pdb=" O LEU I 231 " (cutoff:3.500A) removed outlier: 5.659A pdb=" N ILE I 233 " --> pdb=" O GLN I 248 " (cutoff:3.500A) removed outlier: 6.911A pdb=" N GLN I 248 " --> pdb=" O ILE I 233 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N TYR I 235 " --> pdb=" O TYR I 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR I 246 " --> pdb=" O TYR I 235 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'I' and resid 49 through 58 removed outlier: 7.287A pdb=" N ILE I 71 " --> pdb=" O THR I 52 " (cutoff:3.500A) removed outlier: 7.002A pdb=" N HIS I 54 " --> pdb=" O GLN I 69 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N GLN I 69 " --> pdb=" O HIS I 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG I 56 " --> pdb=" O VAL I 67 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N VAL I 67 " --> pdb=" O ARG I 56 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'I' and resid 140 through 141 Processing sheet with id= 28, first strand: chain 'J' and resid 38 through 40 removed outlier: 6.460A pdb=" N ASP J 38 " --> pdb=" O LEU J 225 " (cutoff:3.500A) removed outlier: 7.108A pdb=" N LEU J 227 " --> pdb=" O ASP J 38 " (cutoff:3.500A) removed outlier: 6.844A pdb=" N ALA J 40 " --> pdb=" O LEU J 227 " (cutoff:3.500A) removed outlier: 8.072A pdb=" N GLN J 229 " --> pdb=" O ALA J 40 " (cutoff:3.500A) removed outlier: 10.427A pdb=" N LEU J 227 " --> pdb=" O LEU J 254 " (cutoff:3.500A) removed outlier: 11.444A pdb=" N LEU J 254 " --> pdb=" O LEU J 227 " (cutoff:3.500A) removed outlier: 9.208A pdb=" N GLN J 229 " --> pdb=" O GLY J 252 " (cutoff:3.500A) removed outlier: 8.236A pdb=" N GLY J 252 " --> pdb=" O GLN J 229 " (cutoff:3.500A) removed outlier: 7.214A pdb=" N LEU J 231 " --> pdb=" O THR J 250 " (cutoff:3.500A) removed outlier: 8.675A pdb=" N THR J 250 " --> pdb=" O LEU J 231 " (cutoff:3.500A) removed outlier: 5.657A pdb=" N ILE J 233 " --> pdb=" O GLN J 248 " (cutoff:3.500A) removed outlier: 6.912A pdb=" N GLN J 248 " --> pdb=" O ILE J 233 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N TYR J 235 " --> pdb=" O TYR J 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR J 246 " --> pdb=" O TYR J 235 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'J' and resid 49 through 58 removed outlier: 7.287A pdb=" N ILE J 71 " --> pdb=" O THR J 52 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N HIS J 54 " --> pdb=" O GLN J 69 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N GLN J 69 " --> pdb=" O HIS J 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG J 56 " --> pdb=" O VAL J 67 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N VAL J 67 " --> pdb=" O ARG J 56 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'J' and resid 140 through 141 Processing sheet with id= 31, first strand: chain 'K' and resid 38 through 40 removed outlier: 6.460A pdb=" N ASP K 38 " --> pdb=" O LEU K 225 " (cutoff:3.500A) removed outlier: 7.108A pdb=" N LEU K 227 " --> pdb=" O ASP K 38 " (cutoff:3.500A) removed outlier: 6.844A pdb=" N ALA K 40 " --> pdb=" O LEU K 227 " (cutoff:3.500A) removed outlier: 8.072A pdb=" N GLN K 229 " --> pdb=" O ALA K 40 " (cutoff:3.500A) removed outlier: 10.427A pdb=" N LEU K 227 " --> pdb=" O LEU K 254 " (cutoff:3.500A) removed outlier: 11.444A pdb=" N LEU K 254 " --> pdb=" O LEU K 227 " (cutoff:3.500A) removed outlier: 9.208A pdb=" N GLN K 229 " --> pdb=" O GLY K 252 " (cutoff:3.500A) removed outlier: 8.236A pdb=" N GLY K 252 " --> pdb=" O GLN K 229 " (cutoff:3.500A) removed outlier: 7.214A pdb=" N LEU K 231 " --> pdb=" O THR K 250 " (cutoff:3.500A) removed outlier: 8.675A pdb=" N THR K 250 " --> pdb=" O LEU K 231 " (cutoff:3.500A) removed outlier: 5.657A pdb=" N ILE K 233 " --> pdb=" O GLN K 248 " (cutoff:3.500A) removed outlier: 6.912A pdb=" N GLN K 248 " --> pdb=" O ILE K 233 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N TYR K 235 " --> pdb=" O TYR K 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR K 246 " --> pdb=" O TYR K 235 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'K' and resid 49 through 58 removed outlier: 7.287A pdb=" N ILE K 71 " --> pdb=" O THR K 52 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N HIS K 54 " --> pdb=" O GLN K 69 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N GLN K 69 " --> pdb=" O HIS K 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG K 56 " --> pdb=" O VAL K 67 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N VAL K 67 " --> pdb=" O ARG K 56 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'K' and resid 140 through 141 Processing sheet with id= 34, first strand: chain 'L' and resid 38 through 40 removed outlier: 6.460A pdb=" N ASP L 38 " --> pdb=" O LEU L 225 " (cutoff:3.500A) removed outlier: 7.108A pdb=" N LEU L 227 " --> pdb=" O ASP L 38 " (cutoff:3.500A) removed outlier: 6.844A pdb=" N ALA L 40 " --> pdb=" O LEU L 227 " (cutoff:3.500A) removed outlier: 8.073A pdb=" N GLN L 229 " --> pdb=" O ALA L 40 " (cutoff:3.500A) removed outlier: 10.427A pdb=" N LEU L 227 " --> pdb=" O LEU L 254 " (cutoff:3.500A) removed outlier: 11.444A pdb=" N LEU L 254 " --> pdb=" O LEU L 227 " (cutoff:3.500A) removed outlier: 9.209A pdb=" N GLN L 229 " --> pdb=" O GLY L 252 " (cutoff:3.500A) removed outlier: 8.236A pdb=" N GLY L 252 " --> pdb=" O GLN L 229 " (cutoff:3.500A) removed outlier: 7.215A pdb=" N LEU L 231 " --> pdb=" O THR L 250 " (cutoff:3.500A) removed outlier: 8.675A pdb=" N THR L 250 " --> pdb=" O LEU L 231 " (cutoff:3.500A) removed outlier: 5.658A pdb=" N ILE L 233 " --> pdb=" O GLN L 248 " (cutoff:3.500A) removed outlier: 6.911A pdb=" N GLN L 248 " --> pdb=" O ILE L 233 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N TYR L 235 " --> pdb=" O TYR L 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR L 246 " --> pdb=" O TYR L 235 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'L' and resid 49 through 58 removed outlier: 7.288A pdb=" N ILE L 71 " --> pdb=" O THR L 52 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N HIS L 54 " --> pdb=" O GLN L 69 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N GLN L 69 " --> pdb=" O HIS L 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG L 56 " --> pdb=" O VAL L 67 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N VAL L 67 " --> pdb=" O ARG L 56 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'L' and resid 140 through 141 Processing sheet with id= 37, first strand: chain 'M' and resid 38 through 40 removed outlier: 6.460A pdb=" N ASP M 38 " --> pdb=" O LEU M 225 " (cutoff:3.500A) removed outlier: 7.109A pdb=" N LEU M 227 " --> pdb=" O ASP M 38 " (cutoff:3.500A) removed outlier: 6.843A pdb=" N ALA M 40 " --> pdb=" O LEU M 227 " (cutoff:3.500A) removed outlier: 8.073A pdb=" N GLN M 229 " --> pdb=" O ALA M 40 " (cutoff:3.500A) removed outlier: 10.428A pdb=" N LEU M 227 " --> pdb=" O LEU M 254 " (cutoff:3.500A) removed outlier: 11.443A pdb=" N LEU M 254 " --> pdb=" O LEU M 227 " (cutoff:3.500A) removed outlier: 9.208A pdb=" N GLN M 229 " --> pdb=" O GLY M 252 " (cutoff:3.500A) removed outlier: 8.236A pdb=" N GLY M 252 " --> pdb=" O GLN M 229 " (cutoff:3.500A) removed outlier: 7.215A pdb=" N LEU M 231 " --> pdb=" O THR M 250 " (cutoff:3.500A) removed outlier: 8.676A pdb=" N THR M 250 " --> pdb=" O LEU M 231 " (cutoff:3.500A) removed outlier: 5.658A pdb=" N ILE M 233 " --> pdb=" O GLN M 248 " (cutoff:3.500A) removed outlier: 6.912A pdb=" N GLN M 248 " --> pdb=" O ILE M 233 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N TYR M 235 " --> pdb=" O TYR M 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR M 246 " --> pdb=" O TYR M 235 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'M' and resid 49 through 58 removed outlier: 7.288A pdb=" N ILE M 71 " --> pdb=" O THR M 52 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N HIS M 54 " --> pdb=" O GLN M 69 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N GLN M 69 " --> pdb=" O HIS M 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG M 56 " --> pdb=" O VAL M 67 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N VAL M 67 " --> pdb=" O ARG M 56 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'M' and resid 140 through 141 Processing sheet with id= 40, first strand: chain 'N' and resid 38 through 40 removed outlier: 6.459A pdb=" N ASP N 38 " --> pdb=" O LEU N 225 " (cutoff:3.500A) removed outlier: 7.109A pdb=" N LEU N 227 " --> pdb=" O ASP N 38 " (cutoff:3.500A) removed outlier: 6.843A pdb=" N ALA N 40 " --> pdb=" O LEU N 227 " (cutoff:3.500A) removed outlier: 8.072A pdb=" N GLN N 229 " --> pdb=" O ALA N 40 " (cutoff:3.500A) removed outlier: 10.428A pdb=" N LEU N 227 " --> pdb=" O LEU N 254 " (cutoff:3.500A) removed outlier: 11.442A pdb=" N LEU N 254 " --> pdb=" O LEU N 227 " (cutoff:3.500A) removed outlier: 9.208A pdb=" N GLN N 229 " --> pdb=" O GLY N 252 " (cutoff:3.500A) removed outlier: 8.235A pdb=" N GLY N 252 " --> pdb=" O GLN N 229 " (cutoff:3.500A) removed outlier: 7.214A pdb=" N LEU N 231 " --> pdb=" O THR N 250 " (cutoff:3.500A) removed outlier: 8.676A pdb=" N THR N 250 " --> pdb=" O LEU N 231 " (cutoff:3.500A) removed outlier: 5.657A pdb=" N ILE N 233 " --> pdb=" O GLN N 248 " (cutoff:3.500A) removed outlier: 6.912A pdb=" N GLN N 248 " --> pdb=" O ILE N 233 " (cutoff:3.500A) removed outlier: 5.460A pdb=" N TYR N 235 " --> pdb=" O TYR N 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR N 246 " --> pdb=" O TYR N 235 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'N' and resid 49 through 58 removed outlier: 7.288A pdb=" N ILE N 71 " --> pdb=" O THR N 52 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N HIS N 54 " --> pdb=" O GLN N 69 " (cutoff:3.500A) removed outlier: 6.788A pdb=" N GLN N 69 " --> pdb=" O HIS N 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG N 56 " --> pdb=" O VAL N 67 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N VAL N 67 " --> pdb=" O ARG N 56 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'N' and resid 140 through 141 Processing sheet with id= 43, first strand: chain 'O' and resid 38 through 40 removed outlier: 6.460A pdb=" N ASP O 38 " --> pdb=" O LEU O 225 " (cutoff:3.500A) removed outlier: 7.109A pdb=" N LEU O 227 " --> pdb=" O ASP O 38 " (cutoff:3.500A) removed outlier: 6.843A pdb=" N ALA O 40 " --> pdb=" O LEU O 227 " (cutoff:3.500A) removed outlier: 8.074A pdb=" N GLN O 229 " --> pdb=" O ALA O 40 " (cutoff:3.500A) removed outlier: 10.427A pdb=" N LEU O 227 " --> pdb=" O LEU O 254 " (cutoff:3.500A) removed outlier: 11.444A pdb=" N LEU O 254 " --> pdb=" O LEU O 227 " (cutoff:3.500A) removed outlier: 9.209A pdb=" N GLN O 229 " --> pdb=" O GLY O 252 " (cutoff:3.500A) removed outlier: 8.236A pdb=" N GLY O 252 " --> pdb=" O GLN O 229 " (cutoff:3.500A) removed outlier: 7.215A pdb=" N LEU O 231 " --> pdb=" O THR O 250 " (cutoff:3.500A) removed outlier: 8.676A pdb=" N THR O 250 " --> pdb=" O LEU O 231 " (cutoff:3.500A) removed outlier: 5.659A pdb=" N ILE O 233 " --> pdb=" O GLN O 248 " (cutoff:3.500A) removed outlier: 6.911A pdb=" N GLN O 248 " --> pdb=" O ILE O 233 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N TYR O 235 " --> pdb=" O TYR O 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR O 246 " --> pdb=" O TYR O 235 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'O' and resid 49 through 58 removed outlier: 7.287A pdb=" N ILE O 71 " --> pdb=" O THR O 52 " (cutoff:3.500A) removed outlier: 7.002A pdb=" N HIS O 54 " --> pdb=" O GLN O 69 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N GLN O 69 " --> pdb=" O HIS O 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG O 56 " --> pdb=" O VAL O 67 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N VAL O 67 " --> pdb=" O ARG O 56 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'O' and resid 140 through 141 Processing sheet with id= 46, first strand: chain 'P' and resid 38 through 40 removed outlier: 6.460A pdb=" N ASP P 38 " --> pdb=" O LEU P 225 " (cutoff:3.500A) removed outlier: 7.109A pdb=" N LEU P 227 " --> pdb=" O ASP P 38 " (cutoff:3.500A) removed outlier: 6.843A pdb=" N ALA P 40 " --> pdb=" O LEU P 227 " (cutoff:3.500A) removed outlier: 8.074A pdb=" N GLN P 229 " --> pdb=" O ALA P 40 " (cutoff:3.500A) removed outlier: 10.427A pdb=" N LEU P 227 " --> pdb=" O LEU P 254 " (cutoff:3.500A) removed outlier: 11.444A pdb=" N LEU P 254 " --> pdb=" O LEU P 227 " (cutoff:3.500A) removed outlier: 9.209A pdb=" N GLN P 229 " --> pdb=" O GLY P 252 " (cutoff:3.500A) removed outlier: 8.236A pdb=" N GLY P 252 " --> pdb=" O GLN P 229 " (cutoff:3.500A) removed outlier: 7.215A pdb=" N LEU P 231 " --> pdb=" O THR P 250 " (cutoff:3.500A) removed outlier: 8.676A pdb=" N THR P 250 " --> pdb=" O LEU P 231 " (cutoff:3.500A) removed outlier: 5.659A pdb=" N ILE P 233 " --> pdb=" O GLN P 248 " (cutoff:3.500A) removed outlier: 6.911A pdb=" N GLN P 248 " --> pdb=" O ILE P 233 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N TYR P 235 " --> pdb=" O TYR P 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR P 246 " --> pdb=" O TYR P 235 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'P' and resid 49 through 58 removed outlier: 7.287A pdb=" N ILE P 71 " --> pdb=" O THR P 52 " (cutoff:3.500A) removed outlier: 7.002A pdb=" N HIS P 54 " --> pdb=" O GLN P 69 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N GLN P 69 " --> pdb=" O HIS P 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG P 56 " --> pdb=" O VAL P 67 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N VAL P 67 " --> pdb=" O ARG P 56 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'P' and resid 140 through 141 Processing sheet with id= 49, first strand: chain 'Q' and resid 38 through 40 removed outlier: 6.460A pdb=" N ASP Q 38 " --> pdb=" O LEU Q 225 " (cutoff:3.500A) removed outlier: 7.108A pdb=" N LEU Q 227 " --> pdb=" O ASP Q 38 " (cutoff:3.500A) removed outlier: 6.844A pdb=" N ALA Q 40 " --> pdb=" O LEU Q 227 " (cutoff:3.500A) removed outlier: 8.072A pdb=" N GLN Q 229 " --> pdb=" O ALA Q 40 " (cutoff:3.500A) removed outlier: 10.427A pdb=" N LEU Q 227 " --> pdb=" O LEU Q 254 " (cutoff:3.500A) removed outlier: 11.444A pdb=" N LEU Q 254 " --> pdb=" O LEU Q 227 " (cutoff:3.500A) removed outlier: 9.208A pdb=" N GLN Q 229 " --> pdb=" O GLY Q 252 " (cutoff:3.500A) removed outlier: 8.236A pdb=" N GLY Q 252 " --> pdb=" O GLN Q 229 " (cutoff:3.500A) removed outlier: 7.214A pdb=" N LEU Q 231 " --> pdb=" O THR Q 250 " (cutoff:3.500A) removed outlier: 8.675A pdb=" N THR Q 250 " --> pdb=" O LEU Q 231 " (cutoff:3.500A) removed outlier: 5.657A pdb=" N ILE Q 233 " --> pdb=" O GLN Q 248 " (cutoff:3.500A) removed outlier: 6.912A pdb=" N GLN Q 248 " --> pdb=" O ILE Q 233 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N TYR Q 235 " --> pdb=" O TYR Q 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR Q 246 " --> pdb=" O TYR Q 235 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'Q' and resid 49 through 58 removed outlier: 7.287A pdb=" N ILE Q 71 " --> pdb=" O THR Q 52 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N HIS Q 54 " --> pdb=" O GLN Q 69 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N GLN Q 69 " --> pdb=" O HIS Q 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG Q 56 " --> pdb=" O VAL Q 67 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N VAL Q 67 " --> pdb=" O ARG Q 56 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'Q' and resid 140 through 141 Processing sheet with id= 52, first strand: chain 'R' and resid 38 through 40 removed outlier: 6.460A pdb=" N ASP R 38 " --> pdb=" O LEU R 225 " (cutoff:3.500A) removed outlier: 7.108A pdb=" N LEU R 227 " --> pdb=" O ASP R 38 " (cutoff:3.500A) removed outlier: 6.844A pdb=" N ALA R 40 " --> pdb=" O LEU R 227 " (cutoff:3.500A) removed outlier: 8.073A pdb=" N GLN R 229 " --> pdb=" O ALA R 40 " (cutoff:3.500A) removed outlier: 10.427A pdb=" N LEU R 227 " --> pdb=" O LEU R 254 " (cutoff:3.500A) removed outlier: 11.444A pdb=" N LEU R 254 " --> pdb=" O LEU R 227 " (cutoff:3.500A) removed outlier: 9.209A pdb=" N GLN R 229 " --> pdb=" O GLY R 252 " (cutoff:3.500A) removed outlier: 8.236A pdb=" N GLY R 252 " --> pdb=" O GLN R 229 " (cutoff:3.500A) removed outlier: 7.215A pdb=" N LEU R 231 " --> pdb=" O THR R 250 " (cutoff:3.500A) removed outlier: 8.675A pdb=" N THR R 250 " --> pdb=" O LEU R 231 " (cutoff:3.500A) removed outlier: 5.658A pdb=" N ILE R 233 " --> pdb=" O GLN R 248 " (cutoff:3.500A) removed outlier: 6.911A pdb=" N GLN R 248 " --> pdb=" O ILE R 233 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N TYR R 235 " --> pdb=" O TYR R 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR R 246 " --> pdb=" O TYR R 235 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'R' and resid 49 through 58 removed outlier: 7.288A pdb=" N ILE R 71 " --> pdb=" O THR R 52 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N HIS R 54 " --> pdb=" O GLN R 69 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N GLN R 69 " --> pdb=" O HIS R 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG R 56 " --> pdb=" O VAL R 67 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N VAL R 67 " --> pdb=" O ARG R 56 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'R' and resid 140 through 141 Processing sheet with id= 55, first strand: chain 'S' and resid 38 through 40 removed outlier: 6.460A pdb=" N ASP S 38 " --> pdb=" O LEU S 225 " (cutoff:3.500A) removed outlier: 7.109A pdb=" N LEU S 227 " --> pdb=" O ASP S 38 " (cutoff:3.500A) removed outlier: 6.843A pdb=" N ALA S 40 " --> pdb=" O LEU S 227 " (cutoff:3.500A) removed outlier: 8.073A pdb=" N GLN S 229 " --> pdb=" O ALA S 40 " (cutoff:3.500A) removed outlier: 10.428A pdb=" N LEU S 227 " --> pdb=" O LEU S 254 " (cutoff:3.500A) removed outlier: 11.443A pdb=" N LEU S 254 " --> pdb=" O LEU S 227 " (cutoff:3.500A) removed outlier: 9.208A pdb=" N GLN S 229 " --> pdb=" O GLY S 252 " (cutoff:3.500A) removed outlier: 8.236A pdb=" N GLY S 252 " --> pdb=" O GLN S 229 " (cutoff:3.500A) removed outlier: 7.215A pdb=" N LEU S 231 " --> pdb=" O THR S 250 " (cutoff:3.500A) removed outlier: 8.676A pdb=" N THR S 250 " --> pdb=" O LEU S 231 " (cutoff:3.500A) removed outlier: 5.658A pdb=" N ILE S 233 " --> pdb=" O GLN S 248 " (cutoff:3.500A) removed outlier: 6.912A pdb=" N GLN S 248 " --> pdb=" O ILE S 233 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N TYR S 235 " --> pdb=" O TYR S 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR S 246 " --> pdb=" O TYR S 235 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'S' and resid 49 through 58 removed outlier: 7.288A pdb=" N ILE S 71 " --> pdb=" O THR S 52 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N HIS S 54 " --> pdb=" O GLN S 69 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N GLN S 69 " --> pdb=" O HIS S 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG S 56 " --> pdb=" O VAL S 67 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N VAL S 67 " --> pdb=" O ARG S 56 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'S' and resid 140 through 141 Processing sheet with id= 58, first strand: chain 'T' and resid 38 through 40 removed outlier: 6.459A pdb=" N ASP T 38 " --> pdb=" O LEU T 225 " (cutoff:3.500A) removed outlier: 7.109A pdb=" N LEU T 227 " --> pdb=" O ASP T 38 " (cutoff:3.500A) removed outlier: 6.843A pdb=" N ALA T 40 " --> pdb=" O LEU T 227 " (cutoff:3.500A) removed outlier: 8.072A pdb=" N GLN T 229 " --> pdb=" O ALA T 40 " (cutoff:3.500A) removed outlier: 10.428A pdb=" N LEU T 227 " --> pdb=" O LEU T 254 " (cutoff:3.500A) removed outlier: 11.442A pdb=" N LEU T 254 " --> pdb=" O LEU T 227 " (cutoff:3.500A) removed outlier: 9.208A pdb=" N GLN T 229 " --> pdb=" O GLY T 252 " (cutoff:3.500A) removed outlier: 8.235A pdb=" N GLY T 252 " --> pdb=" O GLN T 229 " (cutoff:3.500A) removed outlier: 7.214A pdb=" N LEU T 231 " --> pdb=" O THR T 250 " (cutoff:3.500A) removed outlier: 8.676A pdb=" N THR T 250 " --> pdb=" O LEU T 231 " (cutoff:3.500A) removed outlier: 5.657A pdb=" N ILE T 233 " --> pdb=" O GLN T 248 " (cutoff:3.500A) removed outlier: 6.912A pdb=" N GLN T 248 " --> pdb=" O ILE T 233 " (cutoff:3.500A) removed outlier: 5.460A pdb=" N TYR T 235 " --> pdb=" O TYR T 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR T 246 " --> pdb=" O TYR T 235 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'T' and resid 49 through 58 removed outlier: 7.288A pdb=" N ILE T 71 " --> pdb=" O THR T 52 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N HIS T 54 " --> pdb=" O GLN T 69 " (cutoff:3.500A) removed outlier: 6.788A pdb=" N GLN T 69 " --> pdb=" O HIS T 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG T 56 " --> pdb=" O VAL T 67 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N VAL T 67 " --> pdb=" O ARG T 56 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'T' and resid 140 through 141 Processing sheet with id= 61, first strand: chain 'U' and resid 38 through 40 removed outlier: 6.460A pdb=" N ASP U 38 " --> pdb=" O LEU U 225 " (cutoff:3.500A) removed outlier: 7.108A pdb=" N LEU U 227 " --> pdb=" O ASP U 38 " (cutoff:3.500A) removed outlier: 6.844A pdb=" N ALA U 40 " --> pdb=" O LEU U 227 " (cutoff:3.500A) removed outlier: 8.073A pdb=" N GLN U 229 " --> pdb=" O ALA U 40 " (cutoff:3.500A) removed outlier: 10.427A pdb=" N LEU U 227 " --> pdb=" O LEU U 254 " (cutoff:3.500A) removed outlier: 11.444A pdb=" N LEU U 254 " --> pdb=" O LEU U 227 " (cutoff:3.500A) removed outlier: 9.209A pdb=" N GLN U 229 " --> pdb=" O GLY U 252 " (cutoff:3.500A) removed outlier: 8.236A pdb=" N GLY U 252 " --> pdb=" O GLN U 229 " (cutoff:3.500A) removed outlier: 7.215A pdb=" N LEU U 231 " --> pdb=" O THR U 250 " (cutoff:3.500A) removed outlier: 8.675A pdb=" N THR U 250 " --> pdb=" O LEU U 231 " (cutoff:3.500A) removed outlier: 5.658A pdb=" N ILE U 233 " --> pdb=" O GLN U 248 " (cutoff:3.500A) removed outlier: 6.911A pdb=" N GLN U 248 " --> pdb=" O ILE U 233 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N TYR U 235 " --> pdb=" O TYR U 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR U 246 " --> pdb=" O TYR U 235 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'U' and resid 49 through 58 removed outlier: 7.288A pdb=" N ILE U 71 " --> pdb=" O THR U 52 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N HIS U 54 " --> pdb=" O GLN U 69 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N GLN U 69 " --> pdb=" O HIS U 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG U 56 " --> pdb=" O VAL U 67 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N VAL U 67 " --> pdb=" O ARG U 56 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'U' and resid 140 through 141 Processing sheet with id= 64, first strand: chain 'V' and resid 38 through 40 removed outlier: 6.460A pdb=" N ASP V 38 " --> pdb=" O LEU V 225 " (cutoff:3.500A) removed outlier: 7.109A pdb=" N LEU V 227 " --> pdb=" O ASP V 38 " (cutoff:3.500A) removed outlier: 6.843A pdb=" N ALA V 40 " --> pdb=" O LEU V 227 " (cutoff:3.500A) removed outlier: 8.073A pdb=" N GLN V 229 " --> pdb=" O ALA V 40 " (cutoff:3.500A) removed outlier: 10.428A pdb=" N LEU V 227 " --> pdb=" O LEU V 254 " (cutoff:3.500A) removed outlier: 11.443A pdb=" N LEU V 254 " --> pdb=" O LEU V 227 " (cutoff:3.500A) removed outlier: 9.208A pdb=" N GLN V 229 " --> pdb=" O GLY V 252 " (cutoff:3.500A) removed outlier: 8.236A pdb=" N GLY V 252 " --> pdb=" O GLN V 229 " (cutoff:3.500A) removed outlier: 7.215A pdb=" N LEU V 231 " --> pdb=" O THR V 250 " (cutoff:3.500A) removed outlier: 8.676A pdb=" N THR V 250 " --> pdb=" O LEU V 231 " (cutoff:3.500A) removed outlier: 5.658A pdb=" N ILE V 233 " --> pdb=" O GLN V 248 " (cutoff:3.500A) removed outlier: 6.912A pdb=" N GLN V 248 " --> pdb=" O ILE V 233 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N TYR V 235 " --> pdb=" O TYR V 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR V 246 " --> pdb=" O TYR V 235 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'V' and resid 49 through 58 removed outlier: 7.288A pdb=" N ILE V 71 " --> pdb=" O THR V 52 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N HIS V 54 " --> pdb=" O GLN V 69 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N GLN V 69 " --> pdb=" O HIS V 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG V 56 " --> pdb=" O VAL V 67 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N VAL V 67 " --> pdb=" O ARG V 56 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'V' and resid 140 through 141 Processing sheet with id= 67, first strand: chain 'W' and resid 38 through 40 removed outlier: 6.459A pdb=" N ASP W 38 " --> pdb=" O LEU W 225 " (cutoff:3.500A) removed outlier: 7.109A pdb=" N LEU W 227 " --> pdb=" O ASP W 38 " (cutoff:3.500A) removed outlier: 6.843A pdb=" N ALA W 40 " --> pdb=" O LEU W 227 " (cutoff:3.500A) removed outlier: 8.072A pdb=" N GLN W 229 " --> pdb=" O ALA W 40 " (cutoff:3.500A) removed outlier: 10.428A pdb=" N LEU W 227 " --> pdb=" O LEU W 254 " (cutoff:3.500A) removed outlier: 11.442A pdb=" N LEU W 254 " --> pdb=" O LEU W 227 " (cutoff:3.500A) removed outlier: 9.208A pdb=" N GLN W 229 " --> pdb=" O GLY W 252 " (cutoff:3.500A) removed outlier: 8.235A pdb=" N GLY W 252 " --> pdb=" O GLN W 229 " (cutoff:3.500A) removed outlier: 7.214A pdb=" N LEU W 231 " --> pdb=" O THR W 250 " (cutoff:3.500A) removed outlier: 8.676A pdb=" N THR W 250 " --> pdb=" O LEU W 231 " (cutoff:3.500A) removed outlier: 5.657A pdb=" N ILE W 233 " --> pdb=" O GLN W 248 " (cutoff:3.500A) removed outlier: 6.912A pdb=" N GLN W 248 " --> pdb=" O ILE W 233 " (cutoff:3.500A) removed outlier: 5.460A pdb=" N TYR W 235 " --> pdb=" O TYR W 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR W 246 " --> pdb=" O TYR W 235 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'W' and resid 49 through 58 removed outlier: 7.288A pdb=" N ILE W 71 " --> pdb=" O THR W 52 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N HIS W 54 " --> pdb=" O GLN W 69 " (cutoff:3.500A) removed outlier: 6.788A pdb=" N GLN W 69 " --> pdb=" O HIS W 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG W 56 " --> pdb=" O VAL W 67 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N VAL W 67 " --> pdb=" O ARG W 56 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'W' and resid 140 through 141 Processing sheet with id= 70, first strand: chain 'X' and resid 38 through 40 removed outlier: 6.460A pdb=" N ASP X 38 " --> pdb=" O LEU X 225 " (cutoff:3.500A) removed outlier: 7.109A pdb=" N LEU X 227 " --> pdb=" O ASP X 38 " (cutoff:3.500A) removed outlier: 6.843A pdb=" N ALA X 40 " --> pdb=" O LEU X 227 " (cutoff:3.500A) removed outlier: 8.074A pdb=" N GLN X 229 " --> pdb=" O ALA X 40 " (cutoff:3.500A) removed outlier: 10.427A pdb=" N LEU X 227 " --> pdb=" O LEU X 254 " (cutoff:3.500A) removed outlier: 11.444A pdb=" N LEU X 254 " --> pdb=" O LEU X 227 " (cutoff:3.500A) removed outlier: 9.209A pdb=" N GLN X 229 " --> pdb=" O GLY X 252 " (cutoff:3.500A) removed outlier: 8.236A pdb=" N GLY X 252 " --> pdb=" O GLN X 229 " (cutoff:3.500A) removed outlier: 7.215A pdb=" N LEU X 231 " --> pdb=" O THR X 250 " (cutoff:3.500A) removed outlier: 8.676A pdb=" N THR X 250 " --> pdb=" O LEU X 231 " (cutoff:3.500A) removed outlier: 5.659A pdb=" N ILE X 233 " --> pdb=" O GLN X 248 " (cutoff:3.500A) removed outlier: 6.911A pdb=" N GLN X 248 " --> pdb=" O ILE X 233 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N TYR X 235 " --> pdb=" O TYR X 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR X 246 " --> pdb=" O TYR X 235 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain 'X' and resid 49 through 58 removed outlier: 7.287A pdb=" N ILE X 71 " --> pdb=" O THR X 52 " (cutoff:3.500A) removed outlier: 7.002A pdb=" N HIS X 54 " --> pdb=" O GLN X 69 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N GLN X 69 " --> pdb=" O HIS X 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG X 56 " --> pdb=" O VAL X 67 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N VAL X 67 " --> pdb=" O ARG X 56 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'X' and resid 140 through 141 Processing sheet with id= 73, first strand: chain 'Y' and resid 38 through 40 removed outlier: 6.460A pdb=" N ASP Y 38 " --> pdb=" O LEU Y 225 " (cutoff:3.500A) removed outlier: 7.108A pdb=" N LEU Y 227 " --> pdb=" O ASP Y 38 " (cutoff:3.500A) removed outlier: 6.844A pdb=" N ALA Y 40 " --> pdb=" O LEU Y 227 " (cutoff:3.500A) removed outlier: 8.072A pdb=" N GLN Y 229 " --> pdb=" O ALA Y 40 " (cutoff:3.500A) removed outlier: 10.427A pdb=" N LEU Y 227 " --> pdb=" O LEU Y 254 " (cutoff:3.500A) removed outlier: 11.444A pdb=" N LEU Y 254 " --> pdb=" O LEU Y 227 " (cutoff:3.500A) removed outlier: 9.208A pdb=" N GLN Y 229 " --> pdb=" O GLY Y 252 " (cutoff:3.500A) removed outlier: 8.236A pdb=" N GLY Y 252 " --> pdb=" O GLN Y 229 " (cutoff:3.500A) removed outlier: 7.214A pdb=" N LEU Y 231 " --> pdb=" O THR Y 250 " (cutoff:3.500A) removed outlier: 8.675A pdb=" N THR Y 250 " --> pdb=" O LEU Y 231 " (cutoff:3.500A) removed outlier: 5.657A pdb=" N ILE Y 233 " --> pdb=" O GLN Y 248 " (cutoff:3.500A) removed outlier: 6.912A pdb=" N GLN Y 248 " --> pdb=" O ILE Y 233 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N TYR Y 235 " --> pdb=" O TYR Y 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR Y 246 " --> pdb=" O TYR Y 235 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain 'Y' and resid 49 through 58 removed outlier: 7.287A pdb=" N ILE Y 71 " --> pdb=" O THR Y 52 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N HIS Y 54 " --> pdb=" O GLN Y 69 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N GLN Y 69 " --> pdb=" O HIS Y 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG Y 56 " --> pdb=" O VAL Y 67 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N VAL Y 67 " --> pdb=" O ARG Y 56 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain 'Y' and resid 140 through 141 Processing sheet with id= 76, first strand: chain 'Z' and resid 38 through 40 removed outlier: 6.460A pdb=" N ASP Z 38 " --> pdb=" O LEU Z 225 " (cutoff:3.500A) removed outlier: 7.109A pdb=" N LEU Z 227 " --> pdb=" O ASP Z 38 " (cutoff:3.500A) removed outlier: 6.843A pdb=" N ALA Z 40 " --> pdb=" O LEU Z 227 " (cutoff:3.500A) removed outlier: 8.073A pdb=" N GLN Z 229 " --> pdb=" O ALA Z 40 " (cutoff:3.500A) removed outlier: 10.428A pdb=" N LEU Z 227 " --> pdb=" O LEU Z 254 " (cutoff:3.500A) removed outlier: 11.443A pdb=" N LEU Z 254 " --> pdb=" O LEU Z 227 " (cutoff:3.500A) removed outlier: 9.208A pdb=" N GLN Z 229 " --> pdb=" O GLY Z 252 " (cutoff:3.500A) removed outlier: 8.236A pdb=" N GLY Z 252 " --> pdb=" O GLN Z 229 " (cutoff:3.500A) removed outlier: 7.215A pdb=" N LEU Z 231 " --> pdb=" O THR Z 250 " (cutoff:3.500A) removed outlier: 8.676A pdb=" N THR Z 250 " --> pdb=" O LEU Z 231 " (cutoff:3.500A) removed outlier: 5.658A pdb=" N ILE Z 233 " --> pdb=" O GLN Z 248 " (cutoff:3.500A) removed outlier: 6.912A pdb=" N GLN Z 248 " --> pdb=" O ILE Z 233 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N TYR Z 235 " --> pdb=" O TYR Z 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR Z 246 " --> pdb=" O TYR Z 235 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain 'Z' and resid 49 through 58 removed outlier: 7.288A pdb=" N ILE Z 71 " --> pdb=" O THR Z 52 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N HIS Z 54 " --> pdb=" O GLN Z 69 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N GLN Z 69 " --> pdb=" O HIS Z 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG Z 56 " --> pdb=" O VAL Z 67 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N VAL Z 67 " --> pdb=" O ARG Z 56 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain 'Z' and resid 140 through 141 Processing sheet with id= 79, first strand: chain '0' and resid 38 through 40 removed outlier: 6.459A pdb=" N ASP 0 38 " --> pdb=" O LEU 0 225 " (cutoff:3.500A) removed outlier: 7.109A pdb=" N LEU 0 227 " --> pdb=" O ASP 0 38 " (cutoff:3.500A) removed outlier: 6.843A pdb=" N ALA 0 40 " --> pdb=" O LEU 0 227 " (cutoff:3.500A) removed outlier: 8.072A pdb=" N GLN 0 229 " --> pdb=" O ALA 0 40 " (cutoff:3.500A) removed outlier: 10.428A pdb=" N LEU 0 227 " --> pdb=" O LEU 0 254 " (cutoff:3.500A) removed outlier: 11.442A pdb=" N LEU 0 254 " --> pdb=" O LEU 0 227 " (cutoff:3.500A) removed outlier: 9.208A pdb=" N GLN 0 229 " --> pdb=" O GLY 0 252 " (cutoff:3.500A) removed outlier: 8.235A pdb=" N GLY 0 252 " --> pdb=" O GLN 0 229 " (cutoff:3.500A) removed outlier: 7.214A pdb=" N LEU 0 231 " --> pdb=" O THR 0 250 " (cutoff:3.500A) removed outlier: 8.676A pdb=" N THR 0 250 " --> pdb=" O LEU 0 231 " (cutoff:3.500A) removed outlier: 5.657A pdb=" N ILE 0 233 " --> pdb=" O GLN 0 248 " (cutoff:3.500A) removed outlier: 6.912A pdb=" N GLN 0 248 " --> pdb=" O ILE 0 233 " (cutoff:3.500A) removed outlier: 5.460A pdb=" N TYR 0 235 " --> pdb=" O TYR 0 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR 0 246 " --> pdb=" O TYR 0 235 " (cutoff:3.500A) Processing sheet with id= 80, first strand: chain '0' and resid 49 through 58 removed outlier: 7.288A pdb=" N ILE 0 71 " --> pdb=" O THR 0 52 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N HIS 0 54 " --> pdb=" O GLN 0 69 " (cutoff:3.500A) removed outlier: 6.788A pdb=" N GLN 0 69 " --> pdb=" O HIS 0 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG 0 56 " --> pdb=" O VAL 0 67 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N VAL 0 67 " --> pdb=" O ARG 0 56 " (cutoff:3.500A) Processing sheet with id= 81, first strand: chain '0' and resid 140 through 141 Processing sheet with id= 82, first strand: chain '1' and resid 38 through 40 removed outlier: 6.460A pdb=" N ASP 1 38 " --> pdb=" O LEU 1 225 " (cutoff:3.500A) removed outlier: 7.109A pdb=" N LEU 1 227 " --> pdb=" O ASP 1 38 " (cutoff:3.500A) removed outlier: 6.843A pdb=" N ALA 1 40 " --> pdb=" O LEU 1 227 " (cutoff:3.500A) removed outlier: 8.074A pdb=" N GLN 1 229 " --> pdb=" O ALA 1 40 " (cutoff:3.500A) removed outlier: 10.427A pdb=" N LEU 1 227 " --> pdb=" O LEU 1 254 " (cutoff:3.500A) removed outlier: 11.444A pdb=" N LEU 1 254 " --> pdb=" O LEU 1 227 " (cutoff:3.500A) removed outlier: 9.209A pdb=" N GLN 1 229 " --> pdb=" O GLY 1 252 " (cutoff:3.500A) removed outlier: 8.236A pdb=" N GLY 1 252 " --> pdb=" O GLN 1 229 " (cutoff:3.500A) removed outlier: 7.215A pdb=" N LEU 1 231 " --> pdb=" O THR 1 250 " (cutoff:3.500A) removed outlier: 8.676A pdb=" N THR 1 250 " --> pdb=" O LEU 1 231 " (cutoff:3.500A) removed outlier: 5.659A pdb=" N ILE 1 233 " --> pdb=" O GLN 1 248 " (cutoff:3.500A) removed outlier: 6.911A pdb=" N GLN 1 248 " --> pdb=" O ILE 1 233 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N TYR 1 235 " --> pdb=" O TYR 1 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR 1 246 " --> pdb=" O TYR 1 235 " (cutoff:3.500A) Processing sheet with id= 83, first strand: chain '1' and resid 49 through 58 removed outlier: 7.287A pdb=" N ILE 1 71 " --> pdb=" O THR 1 52 " (cutoff:3.500A) removed outlier: 7.002A pdb=" N HIS 1 54 " --> pdb=" O GLN 1 69 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N GLN 1 69 " --> pdb=" O HIS 1 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG 1 56 " --> pdb=" O VAL 1 67 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N VAL 1 67 " --> pdb=" O ARG 1 56 " (cutoff:3.500A) Processing sheet with id= 84, first strand: chain '1' and resid 140 through 141 Processing sheet with id= 85, first strand: chain '2' and resid 38 through 40 removed outlier: 6.460A pdb=" N ASP 2 38 " --> pdb=" O LEU 2 225 " (cutoff:3.500A) removed outlier: 7.108A pdb=" N LEU 2 227 " --> pdb=" O ASP 2 38 " (cutoff:3.500A) removed outlier: 6.844A pdb=" N ALA 2 40 " --> pdb=" O LEU 2 227 " (cutoff:3.500A) removed outlier: 8.072A pdb=" N GLN 2 229 " --> pdb=" O ALA 2 40 " (cutoff:3.500A) removed outlier: 10.427A pdb=" N LEU 2 227 " --> pdb=" O LEU 2 254 " (cutoff:3.500A) removed outlier: 11.444A pdb=" N LEU 2 254 " --> pdb=" O LEU 2 227 " (cutoff:3.500A) removed outlier: 9.208A pdb=" N GLN 2 229 " --> pdb=" O GLY 2 252 " (cutoff:3.500A) removed outlier: 8.236A pdb=" N GLY 2 252 " --> pdb=" O GLN 2 229 " (cutoff:3.500A) removed outlier: 7.214A pdb=" N LEU 2 231 " --> pdb=" O THR 2 250 " (cutoff:3.500A) removed outlier: 8.675A pdb=" N THR 2 250 " --> pdb=" O LEU 2 231 " (cutoff:3.500A) removed outlier: 5.657A pdb=" N ILE 2 233 " --> pdb=" O GLN 2 248 " (cutoff:3.500A) removed outlier: 6.912A pdb=" N GLN 2 248 " --> pdb=" O ILE 2 233 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N TYR 2 235 " --> pdb=" O TYR 2 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR 2 246 " --> pdb=" O TYR 2 235 " (cutoff:3.500A) Processing sheet with id= 86, first strand: chain '2' and resid 49 through 58 removed outlier: 7.287A pdb=" N ILE 2 71 " --> pdb=" O THR 2 52 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N HIS 2 54 " --> pdb=" O GLN 2 69 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N GLN 2 69 " --> pdb=" O HIS 2 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG 2 56 " --> pdb=" O VAL 2 67 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N VAL 2 67 " --> pdb=" O ARG 2 56 " (cutoff:3.500A) Processing sheet with id= 87, first strand: chain '2' and resid 140 through 141 Processing sheet with id= 88, first strand: chain '3' and resid 38 through 40 removed outlier: 6.460A pdb=" N ASP 3 38 " --> pdb=" O LEU 3 225 " (cutoff:3.500A) removed outlier: 7.108A pdb=" N LEU 3 227 " --> pdb=" O ASP 3 38 " (cutoff:3.500A) removed outlier: 6.844A pdb=" N ALA 3 40 " --> pdb=" O LEU 3 227 " (cutoff:3.500A) removed outlier: 8.073A pdb=" N GLN 3 229 " --> pdb=" O ALA 3 40 " (cutoff:3.500A) removed outlier: 10.427A pdb=" N LEU 3 227 " --> pdb=" O LEU 3 254 " (cutoff:3.500A) removed outlier: 11.444A pdb=" N LEU 3 254 " --> pdb=" O LEU 3 227 " (cutoff:3.500A) removed outlier: 9.209A pdb=" N GLN 3 229 " --> pdb=" O GLY 3 252 " (cutoff:3.500A) removed outlier: 8.236A pdb=" N GLY 3 252 " --> pdb=" O GLN 3 229 " (cutoff:3.500A) removed outlier: 7.215A pdb=" N LEU 3 231 " --> pdb=" O THR 3 250 " (cutoff:3.500A) removed outlier: 8.675A pdb=" N THR 3 250 " --> pdb=" O LEU 3 231 " (cutoff:3.500A) removed outlier: 5.658A pdb=" N ILE 3 233 " --> pdb=" O GLN 3 248 " (cutoff:3.500A) removed outlier: 6.911A pdb=" N GLN 3 248 " --> pdb=" O ILE 3 233 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N TYR 3 235 " --> pdb=" O TYR 3 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR 3 246 " --> pdb=" O TYR 3 235 " (cutoff:3.500A) Processing sheet with id= 89, first strand: chain '3' and resid 49 through 58 removed outlier: 7.288A pdb=" N ILE 3 71 " --> pdb=" O THR 3 52 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N HIS 3 54 " --> pdb=" O GLN 3 69 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N GLN 3 69 " --> pdb=" O HIS 3 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG 3 56 " --> pdb=" O VAL 3 67 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N VAL 3 67 " --> pdb=" O ARG 3 56 " (cutoff:3.500A) Processing sheet with id= 90, first strand: chain '3' and resid 140 through 141 Processing sheet with id= 91, first strand: chain '4' and resid 38 through 40 removed outlier: 6.460A pdb=" N ASP 4 38 " --> pdb=" O LEU 4 225 " (cutoff:3.500A) removed outlier: 7.109A pdb=" N LEU 4 227 " --> pdb=" O ASP 4 38 " (cutoff:3.500A) removed outlier: 6.843A pdb=" N ALA 4 40 " --> pdb=" O LEU 4 227 " (cutoff:3.500A) removed outlier: 8.074A pdb=" N GLN 4 229 " --> pdb=" O ALA 4 40 " (cutoff:3.500A) removed outlier: 10.427A pdb=" N LEU 4 227 " --> pdb=" O LEU 4 254 " (cutoff:3.500A) removed outlier: 11.444A pdb=" N LEU 4 254 " --> pdb=" O LEU 4 227 " (cutoff:3.500A) removed outlier: 9.209A pdb=" N GLN 4 229 " --> pdb=" O GLY 4 252 " (cutoff:3.500A) removed outlier: 8.236A pdb=" N GLY 4 252 " --> pdb=" O GLN 4 229 " (cutoff:3.500A) removed outlier: 7.215A pdb=" N LEU 4 231 " --> pdb=" O THR 4 250 " (cutoff:3.500A) removed outlier: 8.676A pdb=" N THR 4 250 " --> pdb=" O LEU 4 231 " (cutoff:3.500A) removed outlier: 5.659A pdb=" N ILE 4 233 " --> pdb=" O GLN 4 248 " (cutoff:3.500A) removed outlier: 6.911A pdb=" N GLN 4 248 " --> pdb=" O ILE 4 233 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N TYR 4 235 " --> pdb=" O TYR 4 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR 4 246 " --> pdb=" O TYR 4 235 " (cutoff:3.500A) Processing sheet with id= 92, first strand: chain '4' and resid 49 through 58 removed outlier: 7.287A pdb=" N ILE 4 71 " --> pdb=" O THR 4 52 " (cutoff:3.500A) removed outlier: 7.002A pdb=" N HIS 4 54 " --> pdb=" O GLN 4 69 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N GLN 4 69 " --> pdb=" O HIS 4 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG 4 56 " --> pdb=" O VAL 4 67 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N VAL 4 67 " --> pdb=" O ARG 4 56 " (cutoff:3.500A) Processing sheet with id= 93, first strand: chain '4' and resid 140 through 141 Processing sheet with id= 94, first strand: chain '5' and resid 38 through 40 removed outlier: 6.460A pdb=" N ASP 5 38 " --> pdb=" O LEU 5 225 " (cutoff:3.500A) removed outlier: 7.108A pdb=" N LEU 5 227 " --> pdb=" O ASP 5 38 " (cutoff:3.500A) removed outlier: 6.844A pdb=" N ALA 5 40 " --> pdb=" O LEU 5 227 " (cutoff:3.500A) removed outlier: 8.072A pdb=" N GLN 5 229 " --> pdb=" O ALA 5 40 " (cutoff:3.500A) removed outlier: 10.427A pdb=" N LEU 5 227 " --> pdb=" O LEU 5 254 " (cutoff:3.500A) removed outlier: 11.444A pdb=" N LEU 5 254 " --> pdb=" O LEU 5 227 " (cutoff:3.500A) removed outlier: 9.208A pdb=" N GLN 5 229 " --> pdb=" O GLY 5 252 " (cutoff:3.500A) removed outlier: 8.236A pdb=" N GLY 5 252 " --> pdb=" O GLN 5 229 " (cutoff:3.500A) removed outlier: 7.214A pdb=" N LEU 5 231 " --> pdb=" O THR 5 250 " (cutoff:3.500A) removed outlier: 8.675A pdb=" N THR 5 250 " --> pdb=" O LEU 5 231 " (cutoff:3.500A) removed outlier: 5.657A pdb=" N ILE 5 233 " --> pdb=" O GLN 5 248 " (cutoff:3.500A) removed outlier: 6.912A pdb=" N GLN 5 248 " --> pdb=" O ILE 5 233 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N TYR 5 235 " --> pdb=" O TYR 5 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR 5 246 " --> pdb=" O TYR 5 235 " (cutoff:3.500A) Processing sheet with id= 95, first strand: chain '5' and resid 49 through 58 removed outlier: 7.287A pdb=" N ILE 5 71 " --> pdb=" O THR 5 52 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N HIS 5 54 " --> pdb=" O GLN 5 69 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N GLN 5 69 " --> pdb=" O HIS 5 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG 5 56 " --> pdb=" O VAL 5 67 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N VAL 5 67 " --> pdb=" O ARG 5 56 " (cutoff:3.500A) Processing sheet with id= 96, first strand: chain '5' and resid 140 through 141 Processing sheet with id= 97, first strand: chain '6' and resid 38 through 40 removed outlier: 6.460A pdb=" N ASP 6 38 " --> pdb=" O LEU 6 225 " (cutoff:3.500A) removed outlier: 7.108A pdb=" N LEU 6 227 " --> pdb=" O ASP 6 38 " (cutoff:3.500A) removed outlier: 6.844A pdb=" N ALA 6 40 " --> pdb=" O LEU 6 227 " (cutoff:3.500A) removed outlier: 8.073A pdb=" N GLN 6 229 " --> pdb=" O ALA 6 40 " (cutoff:3.500A) removed outlier: 10.427A pdb=" N LEU 6 227 " --> pdb=" O LEU 6 254 " (cutoff:3.500A) removed outlier: 11.444A pdb=" N LEU 6 254 " --> pdb=" O LEU 6 227 " (cutoff:3.500A) removed outlier: 9.209A pdb=" N GLN 6 229 " --> pdb=" O GLY 6 252 " (cutoff:3.500A) removed outlier: 8.236A pdb=" N GLY 6 252 " --> pdb=" O GLN 6 229 " (cutoff:3.500A) removed outlier: 7.215A pdb=" N LEU 6 231 " --> pdb=" O THR 6 250 " (cutoff:3.500A) removed outlier: 8.675A pdb=" N THR 6 250 " --> pdb=" O LEU 6 231 " (cutoff:3.500A) removed outlier: 5.658A pdb=" N ILE 6 233 " --> pdb=" O GLN 6 248 " (cutoff:3.500A) removed outlier: 6.911A pdb=" N GLN 6 248 " --> pdb=" O ILE 6 233 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N TYR 6 235 " --> pdb=" O TYR 6 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR 6 246 " --> pdb=" O TYR 6 235 " (cutoff:3.500A) Processing sheet with id= 98, first strand: chain '6' and resid 49 through 58 removed outlier: 7.288A pdb=" N ILE 6 71 " --> pdb=" O THR 6 52 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N HIS 6 54 " --> pdb=" O GLN 6 69 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N GLN 6 69 " --> pdb=" O HIS 6 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG 6 56 " --> pdb=" O VAL 6 67 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N VAL 6 67 " --> pdb=" O ARG 6 56 " (cutoff:3.500A) Processing sheet with id= 99, first strand: chain '6' and resid 140 through 141 Processing sheet with id=100, first strand: chain '7' and resid 38 through 40 removed outlier: 6.460A pdb=" N ASP 7 38 " --> pdb=" O LEU 7 225 " (cutoff:3.500A) removed outlier: 7.109A pdb=" N LEU 7 227 " --> pdb=" O ASP 7 38 " (cutoff:3.500A) removed outlier: 6.843A pdb=" N ALA 7 40 " --> pdb=" O LEU 7 227 " (cutoff:3.500A) removed outlier: 8.073A pdb=" N GLN 7 229 " --> pdb=" O ALA 7 40 " (cutoff:3.500A) removed outlier: 10.428A pdb=" N LEU 7 227 " --> pdb=" O LEU 7 254 " (cutoff:3.500A) removed outlier: 11.443A pdb=" N LEU 7 254 " --> pdb=" O LEU 7 227 " (cutoff:3.500A) removed outlier: 9.208A pdb=" N GLN 7 229 " --> pdb=" O GLY 7 252 " (cutoff:3.500A) removed outlier: 8.236A pdb=" N GLY 7 252 " --> pdb=" O GLN 7 229 " (cutoff:3.500A) removed outlier: 7.215A pdb=" N LEU 7 231 " --> pdb=" O THR 7 250 " (cutoff:3.500A) removed outlier: 8.676A pdb=" N THR 7 250 " --> pdb=" O LEU 7 231 " (cutoff:3.500A) removed outlier: 5.658A pdb=" N ILE 7 233 " --> pdb=" O GLN 7 248 " (cutoff:3.500A) removed outlier: 6.912A pdb=" N GLN 7 248 " --> pdb=" O ILE 7 233 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N TYR 7 235 " --> pdb=" O TYR 7 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR 7 246 " --> pdb=" O TYR 7 235 " (cutoff:3.500A) Processing sheet with id=101, first strand: chain '7' and resid 49 through 58 removed outlier: 7.288A pdb=" N ILE 7 71 " --> pdb=" O THR 7 52 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N HIS 7 54 " --> pdb=" O GLN 7 69 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N GLN 7 69 " --> pdb=" O HIS 7 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG 7 56 " --> pdb=" O VAL 7 67 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N VAL 7 67 " --> pdb=" O ARG 7 56 " (cutoff:3.500A) Processing sheet with id=102, first strand: chain '7' and resid 140 through 141 Processing sheet with id=103, first strand: chain '8' and resid 38 through 40 removed outlier: 6.459A pdb=" N ASP 8 38 " --> pdb=" O LEU 8 225 " (cutoff:3.500A) removed outlier: 7.109A pdb=" N LEU 8 227 " --> pdb=" O ASP 8 38 " (cutoff:3.500A) removed outlier: 6.843A pdb=" N ALA 8 40 " --> pdb=" O LEU 8 227 " (cutoff:3.500A) removed outlier: 8.072A pdb=" N GLN 8 229 " --> pdb=" O ALA 8 40 " (cutoff:3.500A) removed outlier: 10.428A pdb=" N LEU 8 227 " --> pdb=" O LEU 8 254 " (cutoff:3.500A) removed outlier: 11.442A pdb=" N LEU 8 254 " --> pdb=" O LEU 8 227 " (cutoff:3.500A) removed outlier: 9.208A pdb=" N GLN 8 229 " --> pdb=" O GLY 8 252 " (cutoff:3.500A) removed outlier: 8.235A pdb=" N GLY 8 252 " --> pdb=" O GLN 8 229 " (cutoff:3.500A) removed outlier: 7.214A pdb=" N LEU 8 231 " --> pdb=" O THR 8 250 " (cutoff:3.500A) removed outlier: 8.676A pdb=" N THR 8 250 " --> pdb=" O LEU 8 231 " (cutoff:3.500A) removed outlier: 5.657A pdb=" N ILE 8 233 " --> pdb=" O GLN 8 248 " (cutoff:3.500A) removed outlier: 6.912A pdb=" N GLN 8 248 " --> pdb=" O ILE 8 233 " (cutoff:3.500A) removed outlier: 5.460A pdb=" N TYR 8 235 " --> pdb=" O TYR 8 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR 8 246 " --> pdb=" O TYR 8 235 " (cutoff:3.500A) Processing sheet with id=104, first strand: chain '8' and resid 49 through 58 removed outlier: 7.288A pdb=" N ILE 8 71 " --> pdb=" O THR 8 52 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N HIS 8 54 " --> pdb=" O GLN 8 69 " (cutoff:3.500A) removed outlier: 6.788A pdb=" N GLN 8 69 " --> pdb=" O HIS 8 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG 8 56 " --> pdb=" O VAL 8 67 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N VAL 8 67 " --> pdb=" O ARG 8 56 " (cutoff:3.500A) Processing sheet with id=105, first strand: chain '8' and resid 140 through 141 Processing sheet with id=106, first strand: chain '9' and resid 38 through 40 removed outlier: 6.460A pdb=" N ASP 9 38 " --> pdb=" O LEU 9 225 " (cutoff:3.500A) removed outlier: 7.108A pdb=" N LEU 9 227 " --> pdb=" O ASP 9 38 " (cutoff:3.500A) removed outlier: 6.844A pdb=" N ALA 9 40 " --> pdb=" O LEU 9 227 " (cutoff:3.500A) removed outlier: 8.072A pdb=" N GLN 9 229 " --> pdb=" O ALA 9 40 " (cutoff:3.500A) removed outlier: 10.427A pdb=" N LEU 9 227 " --> pdb=" O LEU 9 254 " (cutoff:3.500A) removed outlier: 11.444A pdb=" N LEU 9 254 " --> pdb=" O LEU 9 227 " (cutoff:3.500A) removed outlier: 9.208A pdb=" N GLN 9 229 " --> pdb=" O GLY 9 252 " (cutoff:3.500A) removed outlier: 8.236A pdb=" N GLY 9 252 " --> pdb=" O GLN 9 229 " (cutoff:3.500A) removed outlier: 7.214A pdb=" N LEU 9 231 " --> pdb=" O THR 9 250 " (cutoff:3.500A) removed outlier: 8.675A pdb=" N THR 9 250 " --> pdb=" O LEU 9 231 " (cutoff:3.500A) removed outlier: 5.657A pdb=" N ILE 9 233 " --> pdb=" O GLN 9 248 " (cutoff:3.500A) removed outlier: 6.912A pdb=" N GLN 9 248 " --> pdb=" O ILE 9 233 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N TYR 9 235 " --> pdb=" O TYR 9 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR 9 246 " --> pdb=" O TYR 9 235 " (cutoff:3.500A) Processing sheet with id=107, first strand: chain '9' and resid 49 through 58 removed outlier: 7.287A pdb=" N ILE 9 71 " --> pdb=" O THR 9 52 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N HIS 9 54 " --> pdb=" O GLN 9 69 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N GLN 9 69 " --> pdb=" O HIS 9 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG 9 56 " --> pdb=" O VAL 9 67 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N VAL 9 67 " --> pdb=" O ARG 9 56 " (cutoff:3.500A) Processing sheet with id=108, first strand: chain '9' and resid 140 through 141 Processing sheet with id=109, first strand: chain 'a' and resid 38 through 40 removed outlier: 6.460A pdb=" N ASP a 38 " --> pdb=" O LEU a 225 " (cutoff:3.500A) removed outlier: 7.108A pdb=" N LEU a 227 " --> pdb=" O ASP a 38 " (cutoff:3.500A) removed outlier: 6.844A pdb=" N ALA a 40 " --> pdb=" O LEU a 227 " (cutoff:3.500A) removed outlier: 8.073A pdb=" N GLN a 229 " --> pdb=" O ALA a 40 " (cutoff:3.500A) removed outlier: 10.427A pdb=" N LEU a 227 " --> pdb=" O LEU a 254 " (cutoff:3.500A) removed outlier: 11.444A pdb=" N LEU a 254 " --> pdb=" O LEU a 227 " (cutoff:3.500A) removed outlier: 9.209A pdb=" N GLN a 229 " --> pdb=" O GLY a 252 " (cutoff:3.500A) removed outlier: 8.236A pdb=" N GLY a 252 " --> pdb=" O GLN a 229 " (cutoff:3.500A) removed outlier: 7.215A pdb=" N LEU a 231 " --> pdb=" O THR a 250 " (cutoff:3.500A) removed outlier: 8.675A pdb=" N THR a 250 " --> pdb=" O LEU a 231 " (cutoff:3.500A) removed outlier: 5.658A pdb=" N ILE a 233 " --> pdb=" O GLN a 248 " (cutoff:3.500A) removed outlier: 6.911A pdb=" N GLN a 248 " --> pdb=" O ILE a 233 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N TYR a 235 " --> pdb=" O TYR a 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR a 246 " --> pdb=" O TYR a 235 " (cutoff:3.500A) Processing sheet with id=110, first strand: chain 'a' and resid 49 through 58 removed outlier: 7.288A pdb=" N ILE a 71 " --> pdb=" O THR a 52 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N HIS a 54 " --> pdb=" O GLN a 69 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N GLN a 69 " --> pdb=" O HIS a 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG a 56 " --> pdb=" O VAL a 67 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N VAL a 67 " --> pdb=" O ARG a 56 " (cutoff:3.500A) Processing sheet with id=111, first strand: chain 'a' and resid 140 through 141 Processing sheet with id=112, first strand: chain 'b' and resid 38 through 40 removed outlier: 6.460A pdb=" N ASP b 38 " --> pdb=" O LEU b 225 " (cutoff:3.500A) removed outlier: 7.109A pdb=" N LEU b 227 " --> pdb=" O ASP b 38 " (cutoff:3.500A) removed outlier: 6.843A pdb=" N ALA b 40 " --> pdb=" O LEU b 227 " (cutoff:3.500A) removed outlier: 8.073A pdb=" N GLN b 229 " --> pdb=" O ALA b 40 " (cutoff:3.500A) removed outlier: 10.428A pdb=" N LEU b 227 " --> pdb=" O LEU b 254 " (cutoff:3.500A) removed outlier: 11.443A pdb=" N LEU b 254 " --> pdb=" O LEU b 227 " (cutoff:3.500A) removed outlier: 9.208A pdb=" N GLN b 229 " --> pdb=" O GLY b 252 " (cutoff:3.500A) removed outlier: 8.236A pdb=" N GLY b 252 " --> pdb=" O GLN b 229 " (cutoff:3.500A) removed outlier: 7.215A pdb=" N LEU b 231 " --> pdb=" O THR b 250 " (cutoff:3.500A) removed outlier: 8.676A pdb=" N THR b 250 " --> pdb=" O LEU b 231 " (cutoff:3.500A) removed outlier: 5.658A pdb=" N ILE b 233 " --> pdb=" O GLN b 248 " (cutoff:3.500A) removed outlier: 6.912A pdb=" N GLN b 248 " --> pdb=" O ILE b 233 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N TYR b 235 " --> pdb=" O TYR b 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR b 246 " --> pdb=" O TYR b 235 " (cutoff:3.500A) Processing sheet with id=113, first strand: chain 'b' and resid 49 through 58 removed outlier: 7.288A pdb=" N ILE b 71 " --> pdb=" O THR b 52 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N HIS b 54 " --> pdb=" O GLN b 69 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N GLN b 69 " --> pdb=" O HIS b 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG b 56 " --> pdb=" O VAL b 67 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N VAL b 67 " --> pdb=" O ARG b 56 " (cutoff:3.500A) Processing sheet with id=114, first strand: chain 'b' and resid 140 through 141 Processing sheet with id=115, first strand: chain 'c' and resid 38 through 40 removed outlier: 6.459A pdb=" N ASP c 38 " --> pdb=" O LEU c 225 " (cutoff:3.500A) removed outlier: 7.109A pdb=" N LEU c 227 " --> pdb=" O ASP c 38 " (cutoff:3.500A) removed outlier: 6.843A pdb=" N ALA c 40 " --> pdb=" O LEU c 227 " (cutoff:3.500A) removed outlier: 8.072A pdb=" N GLN c 229 " --> pdb=" O ALA c 40 " (cutoff:3.500A) removed outlier: 10.428A pdb=" N LEU c 227 " --> pdb=" O LEU c 254 " (cutoff:3.500A) removed outlier: 11.442A pdb=" N LEU c 254 " --> pdb=" O LEU c 227 " (cutoff:3.500A) removed outlier: 9.208A pdb=" N GLN c 229 " --> pdb=" O GLY c 252 " (cutoff:3.500A) removed outlier: 8.235A pdb=" N GLY c 252 " --> pdb=" O GLN c 229 " (cutoff:3.500A) removed outlier: 7.214A pdb=" N LEU c 231 " --> pdb=" O THR c 250 " (cutoff:3.500A) removed outlier: 8.676A pdb=" N THR c 250 " --> pdb=" O LEU c 231 " (cutoff:3.500A) removed outlier: 5.657A pdb=" N ILE c 233 " --> pdb=" O GLN c 248 " (cutoff:3.500A) removed outlier: 6.912A pdb=" N GLN c 248 " --> pdb=" O ILE c 233 " (cutoff:3.500A) removed outlier: 5.460A pdb=" N TYR c 235 " --> pdb=" O TYR c 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR c 246 " --> pdb=" O TYR c 235 " (cutoff:3.500A) Processing sheet with id=116, first strand: chain 'c' and resid 49 through 58 removed outlier: 7.288A pdb=" N ILE c 71 " --> pdb=" O THR c 52 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N HIS c 54 " --> pdb=" O GLN c 69 " (cutoff:3.500A) removed outlier: 6.788A pdb=" N GLN c 69 " --> pdb=" O HIS c 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG c 56 " --> pdb=" O VAL c 67 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N VAL c 67 " --> pdb=" O ARG c 56 " (cutoff:3.500A) Processing sheet with id=117, first strand: chain 'c' and resid 140 through 141 Processing sheet with id=118, first strand: chain 'd' and resid 38 through 40 removed outlier: 6.460A pdb=" N ASP d 38 " --> pdb=" O LEU d 225 " (cutoff:3.500A) removed outlier: 7.109A pdb=" N LEU d 227 " --> pdb=" O ASP d 38 " (cutoff:3.500A) removed outlier: 6.843A pdb=" N ALA d 40 " --> pdb=" O LEU d 227 " (cutoff:3.500A) removed outlier: 8.074A pdb=" N GLN d 229 " --> pdb=" O ALA d 40 " (cutoff:3.500A) removed outlier: 10.427A pdb=" N LEU d 227 " --> pdb=" O LEU d 254 " (cutoff:3.500A) removed outlier: 11.444A pdb=" N LEU d 254 " --> pdb=" O LEU d 227 " (cutoff:3.500A) removed outlier: 9.209A pdb=" N GLN d 229 " --> pdb=" O GLY d 252 " (cutoff:3.500A) removed outlier: 8.236A pdb=" N GLY d 252 " --> pdb=" O GLN d 229 " (cutoff:3.500A) removed outlier: 7.215A pdb=" N LEU d 231 " --> pdb=" O THR d 250 " (cutoff:3.500A) removed outlier: 8.676A pdb=" N THR d 250 " --> pdb=" O LEU d 231 " (cutoff:3.500A) removed outlier: 5.659A pdb=" N ILE d 233 " --> pdb=" O GLN d 248 " (cutoff:3.500A) removed outlier: 6.911A pdb=" N GLN d 248 " --> pdb=" O ILE d 233 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N TYR d 235 " --> pdb=" O TYR d 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR d 246 " --> pdb=" O TYR d 235 " (cutoff:3.500A) Processing sheet with id=119, first strand: chain 'd' and resid 49 through 58 removed outlier: 7.287A pdb=" N ILE d 71 " --> pdb=" O THR d 52 " (cutoff:3.500A) removed outlier: 7.002A pdb=" N HIS d 54 " --> pdb=" O GLN d 69 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N GLN d 69 " --> pdb=" O HIS d 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG d 56 " --> pdb=" O VAL d 67 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N VAL d 67 " --> pdb=" O ARG d 56 " (cutoff:3.500A) Processing sheet with id=120, first strand: chain 'd' and resid 140 through 141 Processing sheet with id=121, first strand: chain 'e' and resid 38 through 40 removed outlier: 6.460A pdb=" N ASP e 38 " --> pdb=" O LEU e 225 " (cutoff:3.500A) removed outlier: 7.109A pdb=" N LEU e 227 " --> pdb=" O ASP e 38 " (cutoff:3.500A) removed outlier: 6.843A pdb=" N ALA e 40 " --> pdb=" O LEU e 227 " (cutoff:3.500A) removed outlier: 8.074A pdb=" N GLN e 229 " --> pdb=" O ALA e 40 " (cutoff:3.500A) removed outlier: 10.427A pdb=" N LEU e 227 " --> pdb=" O LEU e 254 " (cutoff:3.500A) removed outlier: 11.444A pdb=" N LEU e 254 " --> pdb=" O LEU e 227 " (cutoff:3.500A) removed outlier: 9.209A pdb=" N GLN e 229 " --> pdb=" O GLY e 252 " (cutoff:3.500A) removed outlier: 8.236A pdb=" N GLY e 252 " --> pdb=" O GLN e 229 " (cutoff:3.500A) removed outlier: 7.215A pdb=" N LEU e 231 " --> pdb=" O THR e 250 " (cutoff:3.500A) removed outlier: 8.676A pdb=" N THR e 250 " --> pdb=" O LEU e 231 " (cutoff:3.500A) removed outlier: 5.659A pdb=" N ILE e 233 " --> pdb=" O GLN e 248 " (cutoff:3.500A) removed outlier: 6.911A pdb=" N GLN e 248 " --> pdb=" O ILE e 233 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N TYR e 235 " --> pdb=" O TYR e 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR e 246 " --> pdb=" O TYR e 235 " (cutoff:3.500A) Processing sheet with id=122, first strand: chain 'e' and resid 49 through 58 removed outlier: 7.287A pdb=" N ILE e 71 " --> pdb=" O THR e 52 " (cutoff:3.500A) removed outlier: 7.002A pdb=" N HIS e 54 " --> pdb=" O GLN e 69 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N GLN e 69 " --> pdb=" O HIS e 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG e 56 " --> pdb=" O VAL e 67 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N VAL e 67 " --> pdb=" O ARG e 56 " (cutoff:3.500A) Processing sheet with id=123, first strand: chain 'e' and resid 140 through 141 Processing sheet with id=124, first strand: chain 'f' and resid 38 through 40 removed outlier: 6.460A pdb=" N ASP f 38 " --> pdb=" O LEU f 225 " (cutoff:3.500A) removed outlier: 7.108A pdb=" N LEU f 227 " --> pdb=" O ASP f 38 " (cutoff:3.500A) removed outlier: 6.844A pdb=" N ALA f 40 " --> pdb=" O LEU f 227 " (cutoff:3.500A) removed outlier: 8.072A pdb=" N GLN f 229 " --> pdb=" O ALA f 40 " (cutoff:3.500A) removed outlier: 10.427A pdb=" N LEU f 227 " --> pdb=" O LEU f 254 " (cutoff:3.500A) removed outlier: 11.444A pdb=" N LEU f 254 " --> pdb=" O LEU f 227 " (cutoff:3.500A) removed outlier: 9.208A pdb=" N GLN f 229 " --> pdb=" O GLY f 252 " (cutoff:3.500A) removed outlier: 8.236A pdb=" N GLY f 252 " --> pdb=" O GLN f 229 " (cutoff:3.500A) removed outlier: 7.214A pdb=" N LEU f 231 " --> pdb=" O THR f 250 " (cutoff:3.500A) removed outlier: 8.675A pdb=" N THR f 250 " --> pdb=" O LEU f 231 " (cutoff:3.500A) removed outlier: 5.657A pdb=" N ILE f 233 " --> pdb=" O GLN f 248 " (cutoff:3.500A) removed outlier: 6.912A pdb=" N GLN f 248 " --> pdb=" O ILE f 233 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N TYR f 235 " --> pdb=" O TYR f 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR f 246 " --> pdb=" O TYR f 235 " (cutoff:3.500A) Processing sheet with id=125, first strand: chain 'f' and resid 49 through 58 removed outlier: 7.287A pdb=" N ILE f 71 " --> pdb=" O THR f 52 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N HIS f 54 " --> pdb=" O GLN f 69 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N GLN f 69 " --> pdb=" O HIS f 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG f 56 " --> pdb=" O VAL f 67 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N VAL f 67 " --> pdb=" O ARG f 56 " (cutoff:3.500A) Processing sheet with id=126, first strand: chain 'f' and resid 140 through 141 Processing sheet with id=127, first strand: chain 'g' and resid 38 through 40 removed outlier: 6.460A pdb=" N ASP g 38 " --> pdb=" O LEU g 225 " (cutoff:3.500A) removed outlier: 7.108A pdb=" N LEU g 227 " --> pdb=" O ASP g 38 " (cutoff:3.500A) removed outlier: 6.844A pdb=" N ALA g 40 " --> pdb=" O LEU g 227 " (cutoff:3.500A) removed outlier: 8.073A pdb=" N GLN g 229 " --> pdb=" O ALA g 40 " (cutoff:3.500A) removed outlier: 10.427A pdb=" N LEU g 227 " --> pdb=" O LEU g 254 " (cutoff:3.500A) removed outlier: 11.444A pdb=" N LEU g 254 " --> pdb=" O LEU g 227 " (cutoff:3.500A) removed outlier: 9.209A pdb=" N GLN g 229 " --> pdb=" O GLY g 252 " (cutoff:3.500A) removed outlier: 8.236A pdb=" N GLY g 252 " --> pdb=" O GLN g 229 " (cutoff:3.500A) removed outlier: 7.215A pdb=" N LEU g 231 " --> pdb=" O THR g 250 " (cutoff:3.500A) removed outlier: 8.675A pdb=" N THR g 250 " --> pdb=" O LEU g 231 " (cutoff:3.500A) removed outlier: 5.658A pdb=" N ILE g 233 " --> pdb=" O GLN g 248 " (cutoff:3.500A) removed outlier: 6.911A pdb=" N GLN g 248 " --> pdb=" O ILE g 233 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N TYR g 235 " --> pdb=" O TYR g 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR g 246 " --> pdb=" O TYR g 235 " (cutoff:3.500A) Processing sheet with id=128, first strand: chain 'g' and resid 49 through 58 removed outlier: 7.288A pdb=" N ILE g 71 " --> pdb=" O THR g 52 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N HIS g 54 " --> pdb=" O GLN g 69 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N GLN g 69 " --> pdb=" O HIS g 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG g 56 " --> pdb=" O VAL g 67 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N VAL g 67 " --> pdb=" O ARG g 56 " (cutoff:3.500A) Processing sheet with id=129, first strand: chain 'g' and resid 140 through 141 Processing sheet with id=130, first strand: chain 'h' and resid 38 through 40 removed outlier: 6.460A pdb=" N ASP h 38 " --> pdb=" O LEU h 225 " (cutoff:3.500A) removed outlier: 7.109A pdb=" N LEU h 227 " --> pdb=" O ASP h 38 " (cutoff:3.500A) removed outlier: 6.843A pdb=" N ALA h 40 " --> pdb=" O LEU h 227 " (cutoff:3.500A) removed outlier: 8.073A pdb=" N GLN h 229 " --> pdb=" O ALA h 40 " (cutoff:3.500A) removed outlier: 10.428A pdb=" N LEU h 227 " --> pdb=" O LEU h 254 " (cutoff:3.500A) removed outlier: 11.443A pdb=" N LEU h 254 " --> pdb=" O LEU h 227 " (cutoff:3.500A) removed outlier: 9.208A pdb=" N GLN h 229 " --> pdb=" O GLY h 252 " (cutoff:3.500A) removed outlier: 8.236A pdb=" N GLY h 252 " --> pdb=" O GLN h 229 " (cutoff:3.500A) removed outlier: 7.215A pdb=" N LEU h 231 " --> pdb=" O THR h 250 " (cutoff:3.500A) removed outlier: 8.676A pdb=" N THR h 250 " --> pdb=" O LEU h 231 " (cutoff:3.500A) removed outlier: 5.658A pdb=" N ILE h 233 " --> pdb=" O GLN h 248 " (cutoff:3.500A) removed outlier: 6.912A pdb=" N GLN h 248 " --> pdb=" O ILE h 233 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N TYR h 235 " --> pdb=" O TYR h 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR h 246 " --> pdb=" O TYR h 235 " (cutoff:3.500A) Processing sheet with id=131, first strand: chain 'h' and resid 49 through 58 removed outlier: 7.288A pdb=" N ILE h 71 " --> pdb=" O THR h 52 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N HIS h 54 " --> pdb=" O GLN h 69 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N GLN h 69 " --> pdb=" O HIS h 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG h 56 " --> pdb=" O VAL h 67 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N VAL h 67 " --> pdb=" O ARG h 56 " (cutoff:3.500A) Processing sheet with id=132, first strand: chain 'h' and resid 140 through 141 Processing sheet with id=133, first strand: chain 'i' and resid 38 through 40 removed outlier: 6.459A pdb=" N ASP i 38 " --> pdb=" O LEU i 225 " (cutoff:3.500A) removed outlier: 7.109A pdb=" N LEU i 227 " --> pdb=" O ASP i 38 " (cutoff:3.500A) removed outlier: 6.843A pdb=" N ALA i 40 " --> pdb=" O LEU i 227 " (cutoff:3.500A) removed outlier: 8.072A pdb=" N GLN i 229 " --> pdb=" O ALA i 40 " (cutoff:3.500A) removed outlier: 10.428A pdb=" N LEU i 227 " --> pdb=" O LEU i 254 " (cutoff:3.500A) removed outlier: 11.442A pdb=" N LEU i 254 " --> pdb=" O LEU i 227 " (cutoff:3.500A) removed outlier: 9.208A pdb=" N GLN i 229 " --> pdb=" O GLY i 252 " (cutoff:3.500A) removed outlier: 8.235A pdb=" N GLY i 252 " --> pdb=" O GLN i 229 " (cutoff:3.500A) removed outlier: 7.214A pdb=" N LEU i 231 " --> pdb=" O THR i 250 " (cutoff:3.500A) removed outlier: 8.676A pdb=" N THR i 250 " --> pdb=" O LEU i 231 " (cutoff:3.500A) removed outlier: 5.657A pdb=" N ILE i 233 " --> pdb=" O GLN i 248 " (cutoff:3.500A) removed outlier: 6.912A pdb=" N GLN i 248 " --> pdb=" O ILE i 233 " (cutoff:3.500A) removed outlier: 5.460A pdb=" N TYR i 235 " --> pdb=" O TYR i 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR i 246 " --> pdb=" O TYR i 235 " (cutoff:3.500A) Processing sheet with id=134, first strand: chain 'i' and resid 49 through 58 removed outlier: 7.288A pdb=" N ILE i 71 " --> pdb=" O THR i 52 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N HIS i 54 " --> pdb=" O GLN i 69 " (cutoff:3.500A) removed outlier: 6.788A pdb=" N GLN i 69 " --> pdb=" O HIS i 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG i 56 " --> pdb=" O VAL i 67 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N VAL i 67 " --> pdb=" O ARG i 56 " (cutoff:3.500A) Processing sheet with id=135, first strand: chain 'i' and resid 140 through 141 Processing sheet with id=136, first strand: chain 'j' and resid 38 through 40 removed outlier: 6.460A pdb=" N ASP j 38 " --> pdb=" O LEU j 225 " (cutoff:3.500A) removed outlier: 7.108A pdb=" N LEU j 227 " --> pdb=" O ASP j 38 " (cutoff:3.500A) removed outlier: 6.844A pdb=" N ALA j 40 " --> pdb=" O LEU j 227 " (cutoff:3.500A) removed outlier: 8.072A pdb=" N GLN j 229 " --> pdb=" O ALA j 40 " (cutoff:3.500A) removed outlier: 10.427A pdb=" N LEU j 227 " --> pdb=" O LEU j 254 " (cutoff:3.500A) removed outlier: 11.444A pdb=" N LEU j 254 " --> pdb=" O LEU j 227 " (cutoff:3.500A) removed outlier: 9.208A pdb=" N GLN j 229 " --> pdb=" O GLY j 252 " (cutoff:3.500A) removed outlier: 8.236A pdb=" N GLY j 252 " --> pdb=" O GLN j 229 " (cutoff:3.500A) removed outlier: 7.214A pdb=" N LEU j 231 " --> pdb=" O THR j 250 " (cutoff:3.500A) removed outlier: 8.675A pdb=" N THR j 250 " --> pdb=" O LEU j 231 " (cutoff:3.500A) removed outlier: 5.657A pdb=" N ILE j 233 " --> pdb=" O GLN j 248 " (cutoff:3.500A) removed outlier: 6.912A pdb=" N GLN j 248 " --> pdb=" O ILE j 233 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N TYR j 235 " --> pdb=" O TYR j 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR j 246 " --> pdb=" O TYR j 235 " (cutoff:3.500A) Processing sheet with id=137, first strand: chain 'j' and resid 49 through 58 removed outlier: 7.287A pdb=" N ILE j 71 " --> pdb=" O THR j 52 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N HIS j 54 " --> pdb=" O GLN j 69 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N GLN j 69 " --> pdb=" O HIS j 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG j 56 " --> pdb=" O VAL j 67 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N VAL j 67 " --> pdb=" O ARG j 56 " (cutoff:3.500A) Processing sheet with id=138, first strand: chain 'j' and resid 140 through 141 Processing sheet with id=139, first strand: chain 'k' and resid 38 through 40 removed outlier: 6.460A pdb=" N ASP k 38 " --> pdb=" O LEU k 225 " (cutoff:3.500A) removed outlier: 7.108A pdb=" N LEU k 227 " --> pdb=" O ASP k 38 " (cutoff:3.500A) removed outlier: 6.844A pdb=" N ALA k 40 " --> pdb=" O LEU k 227 " (cutoff:3.500A) removed outlier: 8.073A pdb=" N GLN k 229 " --> pdb=" O ALA k 40 " (cutoff:3.500A) removed outlier: 10.427A pdb=" N LEU k 227 " --> pdb=" O LEU k 254 " (cutoff:3.500A) removed outlier: 11.444A pdb=" N LEU k 254 " --> pdb=" O LEU k 227 " (cutoff:3.500A) removed outlier: 9.209A pdb=" N GLN k 229 " --> pdb=" O GLY k 252 " (cutoff:3.500A) removed outlier: 8.236A pdb=" N GLY k 252 " --> pdb=" O GLN k 229 " (cutoff:3.500A) removed outlier: 7.215A pdb=" N LEU k 231 " --> pdb=" O THR k 250 " (cutoff:3.500A) removed outlier: 8.675A pdb=" N THR k 250 " --> pdb=" O LEU k 231 " (cutoff:3.500A) removed outlier: 5.658A pdb=" N ILE k 233 " --> pdb=" O GLN k 248 " (cutoff:3.500A) removed outlier: 6.911A pdb=" N GLN k 248 " --> pdb=" O ILE k 233 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N TYR k 235 " --> pdb=" O TYR k 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR k 246 " --> pdb=" O TYR k 235 " (cutoff:3.500A) Processing sheet with id=140, first strand: chain 'k' and resid 49 through 58 removed outlier: 7.288A pdb=" N ILE k 71 " --> pdb=" O THR k 52 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N HIS k 54 " --> pdb=" O GLN k 69 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N GLN k 69 " --> pdb=" O HIS k 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG k 56 " --> pdb=" O VAL k 67 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N VAL k 67 " --> pdb=" O ARG k 56 " (cutoff:3.500A) Processing sheet with id=141, first strand: chain 'k' and resid 140 through 141 Processing sheet with id=142, first strand: chain 'l' and resid 38 through 40 removed outlier: 6.460A pdb=" N ASP l 38 " --> pdb=" O LEU l 225 " (cutoff:3.500A) removed outlier: 7.109A pdb=" N LEU l 227 " --> pdb=" O ASP l 38 " (cutoff:3.500A) removed outlier: 6.843A pdb=" N ALA l 40 " --> pdb=" O LEU l 227 " (cutoff:3.500A) removed outlier: 8.073A pdb=" N GLN l 229 " --> pdb=" O ALA l 40 " (cutoff:3.500A) removed outlier: 10.428A pdb=" N LEU l 227 " --> pdb=" O LEU l 254 " (cutoff:3.500A) removed outlier: 11.443A pdb=" N LEU l 254 " --> pdb=" O LEU l 227 " (cutoff:3.500A) removed outlier: 9.208A pdb=" N GLN l 229 " --> pdb=" O GLY l 252 " (cutoff:3.500A) removed outlier: 8.236A pdb=" N GLY l 252 " --> pdb=" O GLN l 229 " (cutoff:3.500A) removed outlier: 7.215A pdb=" N LEU l 231 " --> pdb=" O THR l 250 " (cutoff:3.500A) removed outlier: 8.676A pdb=" N THR l 250 " --> pdb=" O LEU l 231 " (cutoff:3.500A) removed outlier: 5.658A pdb=" N ILE l 233 " --> pdb=" O GLN l 248 " (cutoff:3.500A) removed outlier: 6.912A pdb=" N GLN l 248 " --> pdb=" O ILE l 233 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N TYR l 235 " --> pdb=" O TYR l 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR l 246 " --> pdb=" O TYR l 235 " (cutoff:3.500A) Processing sheet with id=143, first strand: chain 'l' and resid 49 through 58 removed outlier: 7.288A pdb=" N ILE l 71 " --> pdb=" O THR l 52 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N HIS l 54 " --> pdb=" O GLN l 69 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N GLN l 69 " --> pdb=" O HIS l 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG l 56 " --> pdb=" O VAL l 67 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N VAL l 67 " --> pdb=" O ARG l 56 " (cutoff:3.500A) Processing sheet with id=144, first strand: chain 'l' and resid 140 through 141 Processing sheet with id=145, first strand: chain 'm' and resid 38 through 40 removed outlier: 6.459A pdb=" N ASP m 38 " --> pdb=" O LEU m 225 " (cutoff:3.500A) removed outlier: 7.109A pdb=" N LEU m 227 " --> pdb=" O ASP m 38 " (cutoff:3.500A) removed outlier: 6.843A pdb=" N ALA m 40 " --> pdb=" O LEU m 227 " (cutoff:3.500A) removed outlier: 8.072A pdb=" N GLN m 229 " --> pdb=" O ALA m 40 " (cutoff:3.500A) removed outlier: 10.428A pdb=" N LEU m 227 " --> pdb=" O LEU m 254 " (cutoff:3.500A) removed outlier: 11.442A pdb=" N LEU m 254 " --> pdb=" O LEU m 227 " (cutoff:3.500A) removed outlier: 9.208A pdb=" N GLN m 229 " --> pdb=" O GLY m 252 " (cutoff:3.500A) removed outlier: 8.235A pdb=" N GLY m 252 " --> pdb=" O GLN m 229 " (cutoff:3.500A) removed outlier: 7.214A pdb=" N LEU m 231 " --> pdb=" O THR m 250 " (cutoff:3.500A) removed outlier: 8.676A pdb=" N THR m 250 " --> pdb=" O LEU m 231 " (cutoff:3.500A) removed outlier: 5.657A pdb=" N ILE m 233 " --> pdb=" O GLN m 248 " (cutoff:3.500A) removed outlier: 6.912A pdb=" N GLN m 248 " --> pdb=" O ILE m 233 " (cutoff:3.500A) removed outlier: 5.460A pdb=" N TYR m 235 " --> pdb=" O TYR m 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR m 246 " --> pdb=" O TYR m 235 " (cutoff:3.500A) Processing sheet with id=146, first strand: chain 'm' and resid 49 through 58 removed outlier: 7.288A pdb=" N ILE m 71 " --> pdb=" O THR m 52 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N HIS m 54 " --> pdb=" O GLN m 69 " (cutoff:3.500A) removed outlier: 6.788A pdb=" N GLN m 69 " --> pdb=" O HIS m 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG m 56 " --> pdb=" O VAL m 67 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N VAL m 67 " --> pdb=" O ARG m 56 " (cutoff:3.500A) Processing sheet with id=147, first strand: chain 'm' and resid 140 through 141 Processing sheet with id=148, first strand: chain 'n' and resid 38 through 40 removed outlier: 6.460A pdb=" N ASP n 38 " --> pdb=" O LEU n 225 " (cutoff:3.500A) removed outlier: 7.109A pdb=" N LEU n 227 " --> pdb=" O ASP n 38 " (cutoff:3.500A) removed outlier: 6.843A pdb=" N ALA n 40 " --> pdb=" O LEU n 227 " (cutoff:3.500A) removed outlier: 8.074A pdb=" N GLN n 229 " --> pdb=" O ALA n 40 " (cutoff:3.500A) removed outlier: 10.427A pdb=" N LEU n 227 " --> pdb=" O LEU n 254 " (cutoff:3.500A) removed outlier: 11.444A pdb=" N LEU n 254 " --> pdb=" O LEU n 227 " (cutoff:3.500A) removed outlier: 9.209A pdb=" N GLN n 229 " --> pdb=" O GLY n 252 " (cutoff:3.500A) removed outlier: 8.236A pdb=" N GLY n 252 " --> pdb=" O GLN n 229 " (cutoff:3.500A) removed outlier: 7.215A pdb=" N LEU n 231 " --> pdb=" O THR n 250 " (cutoff:3.500A) removed outlier: 8.676A pdb=" N THR n 250 " --> pdb=" O LEU n 231 " (cutoff:3.500A) removed outlier: 5.659A pdb=" N ILE n 233 " --> pdb=" O GLN n 248 " (cutoff:3.500A) removed outlier: 6.911A pdb=" N GLN n 248 " --> pdb=" O ILE n 233 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N TYR n 235 " --> pdb=" O TYR n 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR n 246 " --> pdb=" O TYR n 235 " (cutoff:3.500A) Processing sheet with id=149, first strand: chain 'n' and resid 49 through 58 removed outlier: 7.287A pdb=" N ILE n 71 " --> pdb=" O THR n 52 " (cutoff:3.500A) removed outlier: 7.002A pdb=" N HIS n 54 " --> pdb=" O GLN n 69 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N GLN n 69 " --> pdb=" O HIS n 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG n 56 " --> pdb=" O VAL n 67 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N VAL n 67 " --> pdb=" O ARG n 56 " (cutoff:3.500A) Processing sheet with id=150, first strand: chain 'n' and resid 140 through 141 Processing sheet with id=151, first strand: chain 'o' and resid 38 through 40 removed outlier: 6.460A pdb=" N ASP o 38 " --> pdb=" O LEU o 225 " (cutoff:3.500A) removed outlier: 7.108A pdb=" N LEU o 227 " --> pdb=" O ASP o 38 " (cutoff:3.500A) removed outlier: 6.844A pdb=" N ALA o 40 " --> pdb=" O LEU o 227 " (cutoff:3.500A) removed outlier: 8.073A pdb=" N GLN o 229 " --> pdb=" O ALA o 40 " (cutoff:3.500A) removed outlier: 10.427A pdb=" N LEU o 227 " --> pdb=" O LEU o 254 " (cutoff:3.500A) removed outlier: 11.444A pdb=" N LEU o 254 " --> pdb=" O LEU o 227 " (cutoff:3.500A) removed outlier: 9.209A pdb=" N GLN o 229 " --> pdb=" O GLY o 252 " (cutoff:3.500A) removed outlier: 8.236A pdb=" N GLY o 252 " --> pdb=" O GLN o 229 " (cutoff:3.500A) removed outlier: 7.215A pdb=" N LEU o 231 " --> pdb=" O THR o 250 " (cutoff:3.500A) removed outlier: 8.675A pdb=" N THR o 250 " --> pdb=" O LEU o 231 " (cutoff:3.500A) removed outlier: 5.658A pdb=" N ILE o 233 " --> pdb=" O GLN o 248 " (cutoff:3.500A) removed outlier: 6.911A pdb=" N GLN o 248 " --> pdb=" O ILE o 233 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N TYR o 235 " --> pdb=" O TYR o 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR o 246 " --> pdb=" O TYR o 235 " (cutoff:3.500A) Processing sheet with id=152, first strand: chain 'o' and resid 49 through 58 removed outlier: 7.288A pdb=" N ILE o 71 " --> pdb=" O THR o 52 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N HIS o 54 " --> pdb=" O GLN o 69 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N GLN o 69 " --> pdb=" O HIS o 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG o 56 " --> pdb=" O VAL o 67 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N VAL o 67 " --> pdb=" O ARG o 56 " (cutoff:3.500A) Processing sheet with id=153, first strand: chain 'o' and resid 140 through 141 Processing sheet with id=154, first strand: chain 'p' and resid 38 through 40 removed outlier: 6.460A pdb=" N ASP p 38 " --> pdb=" O LEU p 225 " (cutoff:3.500A) removed outlier: 7.109A pdb=" N LEU p 227 " --> pdb=" O ASP p 38 " (cutoff:3.500A) removed outlier: 6.843A pdb=" N ALA p 40 " --> pdb=" O LEU p 227 " (cutoff:3.500A) removed outlier: 8.073A pdb=" N GLN p 229 " --> pdb=" O ALA p 40 " (cutoff:3.500A) removed outlier: 10.428A pdb=" N LEU p 227 " --> pdb=" O LEU p 254 " (cutoff:3.500A) removed outlier: 11.443A pdb=" N LEU p 254 " --> pdb=" O LEU p 227 " (cutoff:3.500A) removed outlier: 9.208A pdb=" N GLN p 229 " --> pdb=" O GLY p 252 " (cutoff:3.500A) removed outlier: 8.236A pdb=" N GLY p 252 " --> pdb=" O GLN p 229 " (cutoff:3.500A) removed outlier: 7.215A pdb=" N LEU p 231 " --> pdb=" O THR p 250 " (cutoff:3.500A) removed outlier: 8.676A pdb=" N THR p 250 " --> pdb=" O LEU p 231 " (cutoff:3.500A) removed outlier: 5.658A pdb=" N ILE p 233 " --> pdb=" O GLN p 248 " (cutoff:3.500A) removed outlier: 6.912A pdb=" N GLN p 248 " --> pdb=" O ILE p 233 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N TYR p 235 " --> pdb=" O TYR p 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR p 246 " --> pdb=" O TYR p 235 " (cutoff:3.500A) Processing sheet with id=155, first strand: chain 'p' and resid 49 through 58 removed outlier: 7.288A pdb=" N ILE p 71 " --> pdb=" O THR p 52 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N HIS p 54 " --> pdb=" O GLN p 69 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N GLN p 69 " --> pdb=" O HIS p 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG p 56 " --> pdb=" O VAL p 67 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N VAL p 67 " --> pdb=" O ARG p 56 " (cutoff:3.500A) Processing sheet with id=156, first strand: chain 'p' and resid 140 through 141 Processing sheet with id=157, first strand: chain 'q' and resid 38 through 40 removed outlier: 6.459A pdb=" N ASP q 38 " --> pdb=" O LEU q 225 " (cutoff:3.500A) removed outlier: 7.109A pdb=" N LEU q 227 " --> pdb=" O ASP q 38 " (cutoff:3.500A) removed outlier: 6.843A pdb=" N ALA q 40 " --> pdb=" O LEU q 227 " (cutoff:3.500A) removed outlier: 8.072A pdb=" N GLN q 229 " --> pdb=" O ALA q 40 " (cutoff:3.500A) removed outlier: 10.428A pdb=" N LEU q 227 " --> pdb=" O LEU q 254 " (cutoff:3.500A) removed outlier: 11.442A pdb=" N LEU q 254 " --> pdb=" O LEU q 227 " (cutoff:3.500A) removed outlier: 9.208A pdb=" N GLN q 229 " --> pdb=" O GLY q 252 " (cutoff:3.500A) removed outlier: 8.235A pdb=" N GLY q 252 " --> pdb=" O GLN q 229 " (cutoff:3.500A) removed outlier: 7.214A pdb=" N LEU q 231 " --> pdb=" O THR q 250 " (cutoff:3.500A) removed outlier: 8.676A pdb=" N THR q 250 " --> pdb=" O LEU q 231 " (cutoff:3.500A) removed outlier: 5.657A pdb=" N ILE q 233 " --> pdb=" O GLN q 248 " (cutoff:3.500A) removed outlier: 6.912A pdb=" N GLN q 248 " --> pdb=" O ILE q 233 " (cutoff:3.500A) removed outlier: 5.460A pdb=" N TYR q 235 " --> pdb=" O TYR q 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR q 246 " --> pdb=" O TYR q 235 " (cutoff:3.500A) Processing sheet with id=158, first strand: chain 'q' and resid 49 through 58 removed outlier: 7.288A pdb=" N ILE q 71 " --> pdb=" O THR q 52 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N HIS q 54 " --> pdb=" O GLN q 69 " (cutoff:3.500A) removed outlier: 6.788A pdb=" N GLN q 69 " --> pdb=" O HIS q 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG q 56 " --> pdb=" O VAL q 67 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N VAL q 67 " --> pdb=" O ARG q 56 " (cutoff:3.500A) Processing sheet with id=159, first strand: chain 'q' and resid 140 through 141 Processing sheet with id=160, first strand: chain 'r' and resid 38 through 40 removed outlier: 6.460A pdb=" N ASP r 38 " --> pdb=" O LEU r 225 " (cutoff:3.500A) removed outlier: 7.109A pdb=" N LEU r 227 " --> pdb=" O ASP r 38 " (cutoff:3.500A) removed outlier: 6.843A pdb=" N ALA r 40 " --> pdb=" O LEU r 227 " (cutoff:3.500A) removed outlier: 8.074A pdb=" N GLN r 229 " --> pdb=" O ALA r 40 " (cutoff:3.500A) removed outlier: 10.427A pdb=" N LEU r 227 " --> pdb=" O LEU r 254 " (cutoff:3.500A) removed outlier: 11.444A pdb=" N LEU r 254 " --> pdb=" O LEU r 227 " (cutoff:3.500A) removed outlier: 9.209A pdb=" N GLN r 229 " --> pdb=" O GLY r 252 " (cutoff:3.500A) removed outlier: 8.236A pdb=" N GLY r 252 " --> pdb=" O GLN r 229 " (cutoff:3.500A) removed outlier: 7.215A pdb=" N LEU r 231 " --> pdb=" O THR r 250 " (cutoff:3.500A) removed outlier: 8.676A pdb=" N THR r 250 " --> pdb=" O LEU r 231 " (cutoff:3.500A) removed outlier: 5.659A pdb=" N ILE r 233 " --> pdb=" O GLN r 248 " (cutoff:3.500A) removed outlier: 6.911A pdb=" N GLN r 248 " --> pdb=" O ILE r 233 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N TYR r 235 " --> pdb=" O TYR r 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR r 246 " --> pdb=" O TYR r 235 " (cutoff:3.500A) Processing sheet with id=161, first strand: chain 'r' and resid 49 through 58 removed outlier: 7.287A pdb=" N ILE r 71 " --> pdb=" O THR r 52 " (cutoff:3.500A) removed outlier: 7.002A pdb=" N HIS r 54 " --> pdb=" O GLN r 69 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N GLN r 69 " --> pdb=" O HIS r 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG r 56 " --> pdb=" O VAL r 67 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N VAL r 67 " --> pdb=" O ARG r 56 " (cutoff:3.500A) Processing sheet with id=162, first strand: chain 'r' and resid 140 through 141 Processing sheet with id=163, first strand: chain 's' and resid 38 through 40 removed outlier: 6.460A pdb=" N ASP s 38 " --> pdb=" O LEU s 225 " (cutoff:3.500A) removed outlier: 7.108A pdb=" N LEU s 227 " --> pdb=" O ASP s 38 " (cutoff:3.500A) removed outlier: 6.844A pdb=" N ALA s 40 " --> pdb=" O LEU s 227 " (cutoff:3.500A) removed outlier: 8.072A pdb=" N GLN s 229 " --> pdb=" O ALA s 40 " (cutoff:3.500A) removed outlier: 10.427A pdb=" N LEU s 227 " --> pdb=" O LEU s 254 " (cutoff:3.500A) removed outlier: 11.444A pdb=" N LEU s 254 " --> pdb=" O LEU s 227 " (cutoff:3.500A) removed outlier: 9.208A pdb=" N GLN s 229 " --> pdb=" O GLY s 252 " (cutoff:3.500A) removed outlier: 8.236A pdb=" N GLY s 252 " --> pdb=" O GLN s 229 " (cutoff:3.500A) removed outlier: 7.214A pdb=" N LEU s 231 " --> pdb=" O THR s 250 " (cutoff:3.500A) removed outlier: 8.675A pdb=" N THR s 250 " --> pdb=" O LEU s 231 " (cutoff:3.500A) removed outlier: 5.657A pdb=" N ILE s 233 " --> pdb=" O GLN s 248 " (cutoff:3.500A) removed outlier: 6.912A pdb=" N GLN s 248 " --> pdb=" O ILE s 233 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N TYR s 235 " --> pdb=" O TYR s 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR s 246 " --> pdb=" O TYR s 235 " (cutoff:3.500A) Processing sheet with id=164, first strand: chain 's' and resid 49 through 58 removed outlier: 7.287A pdb=" N ILE s 71 " --> pdb=" O THR s 52 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N HIS s 54 " --> pdb=" O GLN s 69 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N GLN s 69 " --> pdb=" O HIS s 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG s 56 " --> pdb=" O VAL s 67 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N VAL s 67 " --> pdb=" O ARG s 56 " (cutoff:3.500A) Processing sheet with id=165, first strand: chain 's' and resid 140 through 141 Processing sheet with id=166, first strand: chain 't' and resid 38 through 40 removed outlier: 6.460A pdb=" N ASP t 38 " --> pdb=" O LEU t 225 " (cutoff:3.500A) removed outlier: 7.109A pdb=" N LEU t 227 " --> pdb=" O ASP t 38 " (cutoff:3.500A) removed outlier: 6.843A pdb=" N ALA t 40 " --> pdb=" O LEU t 227 " (cutoff:3.500A) removed outlier: 8.073A pdb=" N GLN t 229 " --> pdb=" O ALA t 40 " (cutoff:3.500A) removed outlier: 10.428A pdb=" N LEU t 227 " --> pdb=" O LEU t 254 " (cutoff:3.500A) removed outlier: 11.443A pdb=" N LEU t 254 " --> pdb=" O LEU t 227 " (cutoff:3.500A) removed outlier: 9.208A pdb=" N GLN t 229 " --> pdb=" O GLY t 252 " (cutoff:3.500A) removed outlier: 8.236A pdb=" N GLY t 252 " --> pdb=" O GLN t 229 " (cutoff:3.500A) removed outlier: 7.215A pdb=" N LEU t 231 " --> pdb=" O THR t 250 " (cutoff:3.500A) removed outlier: 8.676A pdb=" N THR t 250 " --> pdb=" O LEU t 231 " (cutoff:3.500A) removed outlier: 5.658A pdb=" N ILE t 233 " --> pdb=" O GLN t 248 " (cutoff:3.500A) removed outlier: 6.912A pdb=" N GLN t 248 " --> pdb=" O ILE t 233 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N TYR t 235 " --> pdb=" O TYR t 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR t 246 " --> pdb=" O TYR t 235 " (cutoff:3.500A) Processing sheet with id=167, first strand: chain 't' and resid 49 through 58 removed outlier: 7.288A pdb=" N ILE t 71 " --> pdb=" O THR t 52 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N HIS t 54 " --> pdb=" O GLN t 69 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N GLN t 69 " --> pdb=" O HIS t 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG t 56 " --> pdb=" O VAL t 67 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N VAL t 67 " --> pdb=" O ARG t 56 " (cutoff:3.500A) Processing sheet with id=168, first strand: chain 't' and resid 140 through 141 Processing sheet with id=169, first strand: chain 'u' and resid 38 through 40 removed outlier: 6.459A pdb=" N ASP u 38 " --> pdb=" O LEU u 225 " (cutoff:3.500A) removed outlier: 7.109A pdb=" N LEU u 227 " --> pdb=" O ASP u 38 " (cutoff:3.500A) removed outlier: 6.843A pdb=" N ALA u 40 " --> pdb=" O LEU u 227 " (cutoff:3.500A) removed outlier: 8.072A pdb=" N GLN u 229 " --> pdb=" O ALA u 40 " (cutoff:3.500A) removed outlier: 10.428A pdb=" N LEU u 227 " --> pdb=" O LEU u 254 " (cutoff:3.500A) removed outlier: 11.442A pdb=" N LEU u 254 " --> pdb=" O LEU u 227 " (cutoff:3.500A) removed outlier: 9.208A pdb=" N GLN u 229 " --> pdb=" O GLY u 252 " (cutoff:3.500A) removed outlier: 8.235A pdb=" N GLY u 252 " --> pdb=" O GLN u 229 " (cutoff:3.500A) removed outlier: 7.214A pdb=" N LEU u 231 " --> pdb=" O THR u 250 " (cutoff:3.500A) removed outlier: 8.676A pdb=" N THR u 250 " --> pdb=" O LEU u 231 " (cutoff:3.500A) removed outlier: 5.657A pdb=" N ILE u 233 " --> pdb=" O GLN u 248 " (cutoff:3.500A) removed outlier: 6.912A pdb=" N GLN u 248 " --> pdb=" O ILE u 233 " (cutoff:3.500A) removed outlier: 5.460A pdb=" N TYR u 235 " --> pdb=" O TYR u 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR u 246 " --> pdb=" O TYR u 235 " (cutoff:3.500A) Processing sheet with id=170, first strand: chain 'u' and resid 49 through 58 removed outlier: 7.288A pdb=" N ILE u 71 " --> pdb=" O THR u 52 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N HIS u 54 " --> pdb=" O GLN u 69 " (cutoff:3.500A) removed outlier: 6.788A pdb=" N GLN u 69 " --> pdb=" O HIS u 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG u 56 " --> pdb=" O VAL u 67 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N VAL u 67 " --> pdb=" O ARG u 56 " (cutoff:3.500A) Processing sheet with id=171, first strand: chain 'u' and resid 140 through 141 Processing sheet with id=172, first strand: chain 'v' and resid 38 through 40 removed outlier: 6.460A pdb=" N ASP v 38 " --> pdb=" O LEU v 225 " (cutoff:3.500A) removed outlier: 7.109A pdb=" N LEU v 227 " --> pdb=" O ASP v 38 " (cutoff:3.500A) removed outlier: 6.843A pdb=" N ALA v 40 " --> pdb=" O LEU v 227 " (cutoff:3.500A) removed outlier: 8.074A pdb=" N GLN v 229 " --> pdb=" O ALA v 40 " (cutoff:3.500A) removed outlier: 10.427A pdb=" N LEU v 227 " --> pdb=" O LEU v 254 " (cutoff:3.500A) removed outlier: 11.444A pdb=" N LEU v 254 " --> pdb=" O LEU v 227 " (cutoff:3.500A) removed outlier: 9.209A pdb=" N GLN v 229 " --> pdb=" O GLY v 252 " (cutoff:3.500A) removed outlier: 8.236A pdb=" N GLY v 252 " --> pdb=" O GLN v 229 " (cutoff:3.500A) removed outlier: 7.215A pdb=" N LEU v 231 " --> pdb=" O THR v 250 " (cutoff:3.500A) removed outlier: 8.676A pdb=" N THR v 250 " --> pdb=" O LEU v 231 " (cutoff:3.500A) removed outlier: 5.659A pdb=" N ILE v 233 " --> pdb=" O GLN v 248 " (cutoff:3.500A) removed outlier: 6.911A pdb=" N GLN v 248 " --> pdb=" O ILE v 233 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N TYR v 235 " --> pdb=" O TYR v 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR v 246 " --> pdb=" O TYR v 235 " (cutoff:3.500A) Processing sheet with id=173, first strand: chain 'v' and resid 49 through 58 removed outlier: 7.287A pdb=" N ILE v 71 " --> pdb=" O THR v 52 " (cutoff:3.500A) removed outlier: 7.002A pdb=" N HIS v 54 " --> pdb=" O GLN v 69 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N GLN v 69 " --> pdb=" O HIS v 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG v 56 " --> pdb=" O VAL v 67 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N VAL v 67 " --> pdb=" O ARG v 56 " (cutoff:3.500A) Processing sheet with id=174, first strand: chain 'v' and resid 140 through 141 Processing sheet with id=175, first strand: chain 'w' and resid 38 through 40 removed outlier: 6.460A pdb=" N ASP w 38 " --> pdb=" O LEU w 225 " (cutoff:3.500A) removed outlier: 7.108A pdb=" N LEU w 227 " --> pdb=" O ASP w 38 " (cutoff:3.500A) removed outlier: 6.844A pdb=" N ALA w 40 " --> pdb=" O LEU w 227 " (cutoff:3.500A) removed outlier: 8.072A pdb=" N GLN w 229 " --> pdb=" O ALA w 40 " (cutoff:3.500A) removed outlier: 10.427A pdb=" N LEU w 227 " --> pdb=" O LEU w 254 " (cutoff:3.500A) removed outlier: 11.444A pdb=" N LEU w 254 " --> pdb=" O LEU w 227 " (cutoff:3.500A) removed outlier: 9.208A pdb=" N GLN w 229 " --> pdb=" O GLY w 252 " (cutoff:3.500A) removed outlier: 8.236A pdb=" N GLY w 252 " --> pdb=" O GLN w 229 " (cutoff:3.500A) removed outlier: 7.214A pdb=" N LEU w 231 " --> pdb=" O THR w 250 " (cutoff:3.500A) removed outlier: 8.675A pdb=" N THR w 250 " --> pdb=" O LEU w 231 " (cutoff:3.500A) removed outlier: 5.657A pdb=" N ILE w 233 " --> pdb=" O GLN w 248 " (cutoff:3.500A) removed outlier: 6.912A pdb=" N GLN w 248 " --> pdb=" O ILE w 233 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N TYR w 235 " --> pdb=" O TYR w 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR w 246 " --> pdb=" O TYR w 235 " (cutoff:3.500A) Processing sheet with id=176, first strand: chain 'w' and resid 49 through 58 removed outlier: 7.287A pdb=" N ILE w 71 " --> pdb=" O THR w 52 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N HIS w 54 " --> pdb=" O GLN w 69 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N GLN w 69 " --> pdb=" O HIS w 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG w 56 " --> pdb=" O VAL w 67 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N VAL w 67 " --> pdb=" O ARG w 56 " (cutoff:3.500A) Processing sheet with id=177, first strand: chain 'w' and resid 140 through 141 Processing sheet with id=178, first strand: chain 'x' and resid 38 through 40 removed outlier: 6.460A pdb=" N ASP x 38 " --> pdb=" O LEU x 225 " (cutoff:3.500A) removed outlier: 7.108A pdb=" N LEU x 227 " --> pdb=" O ASP x 38 " (cutoff:3.500A) removed outlier: 6.844A pdb=" N ALA x 40 " --> pdb=" O LEU x 227 " (cutoff:3.500A) removed outlier: 8.073A pdb=" N GLN x 229 " --> pdb=" O ALA x 40 " (cutoff:3.500A) removed outlier: 10.427A pdb=" N LEU x 227 " --> pdb=" O LEU x 254 " (cutoff:3.500A) removed outlier: 11.444A pdb=" N LEU x 254 " --> pdb=" O LEU x 227 " (cutoff:3.500A) removed outlier: 9.209A pdb=" N GLN x 229 " --> pdb=" O GLY x 252 " (cutoff:3.500A) removed outlier: 8.236A pdb=" N GLY x 252 " --> pdb=" O GLN x 229 " (cutoff:3.500A) removed outlier: 7.215A pdb=" N LEU x 231 " --> pdb=" O THR x 250 " (cutoff:3.500A) removed outlier: 8.675A pdb=" N THR x 250 " --> pdb=" O LEU x 231 " (cutoff:3.500A) removed outlier: 5.658A pdb=" N ILE x 233 " --> pdb=" O GLN x 248 " (cutoff:3.500A) removed outlier: 6.911A pdb=" N GLN x 248 " --> pdb=" O ILE x 233 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N TYR x 235 " --> pdb=" O TYR x 246 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N TYR x 246 " --> pdb=" O TYR x 235 " (cutoff:3.500A) Processing sheet with id=179, first strand: chain 'x' and resid 49 through 58 removed outlier: 7.288A pdb=" N ILE x 71 " --> pdb=" O THR x 52 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N HIS x 54 " --> pdb=" O GLN x 69 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N GLN x 69 " --> pdb=" O HIS x 54 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ARG x 56 " --> pdb=" O VAL x 67 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N VAL x 67 " --> pdb=" O ARG x 56 " (cutoff:3.500A) Processing sheet with id=180, first strand: chain 'x' and resid 140 through 141 5340 hydrogen bonds defined for protein. 14760 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: 57.39 Time building geometry restraints manager: 35.77 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 35424 1.33 - 1.45: 18876 1.45 - 1.56: 68760 1.56 - 1.68: 60 1.68 - 1.80: 120 Bond restraints: 123240 Sorted by residual: bond pdb=" CG1 ILE N 205 " pdb=" CD1 ILE N 205 " ideal model delta sigma weight residual 1.513 1.440 0.073 3.90e-02 6.57e+02 3.51e+00 bond pdb=" CG1 ILE T 205 " pdb=" CD1 ILE T 205 " ideal model delta sigma weight residual 1.513 1.440 0.073 3.90e-02 6.57e+02 3.51e+00 bond pdb=" CG1 ILE 0 205 " pdb=" CD1 ILE 0 205 " ideal model delta sigma weight residual 1.513 1.440 0.073 3.90e-02 6.57e+02 3.51e+00 bond pdb=" CG1 ILE c 205 " pdb=" CD1 ILE c 205 " ideal model delta sigma weight residual 1.513 1.440 0.073 3.90e-02 6.57e+02 3.51e+00 bond pdb=" CG1 ILE i 205 " pdb=" CD1 ILE i 205 " ideal model delta sigma weight residual 1.513 1.440 0.073 3.90e-02 6.57e+02 3.51e+00 ... (remaining 123235 not shown) Histogram of bond angle deviations from ideal: 100.93 - 107.62: 5328 107.62 - 114.32: 68388 114.32 - 121.02: 56064 121.02 - 127.72: 36912 127.72 - 134.41: 1308 Bond angle restraints: 168000 Sorted by residual: angle pdb=" N GLY A 167 " pdb=" CA GLY A 167 " pdb=" C GLY A 167 " ideal model delta sigma weight residual 112.34 104.31 8.03 2.04e+00 2.40e-01 1.55e+01 angle pdb=" N GLY G 167 " pdb=" CA GLY G 167 " pdb=" C GLY G 167 " ideal model delta sigma weight residual 112.34 104.31 8.03 2.04e+00 2.40e-01 1.55e+01 angle pdb=" N GLY 7 167 " pdb=" CA GLY 7 167 " pdb=" C GLY 7 167 " ideal model delta sigma weight residual 112.34 104.31 8.03 2.04e+00 2.40e-01 1.55e+01 angle pdb=" N GLY p 167 " pdb=" CA GLY p 167 " pdb=" C GLY p 167 " ideal model delta sigma weight residual 112.34 104.31 8.03 2.04e+00 2.40e-01 1.55e+01 angle pdb=" N GLY b 167 " pdb=" CA GLY b 167 " pdb=" C GLY b 167 " ideal model delta sigma weight residual 112.34 104.31 8.03 2.04e+00 2.40e-01 1.55e+01 ... (remaining 167995 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.31: 66780 17.31 - 34.61: 4740 34.61 - 51.92: 1380 51.92 - 69.22: 180 69.22 - 86.53: 240 Dihedral angle restraints: 73320 sinusoidal: 27840 harmonic: 45480 Sorted by residual: dihedral pdb=" CA PHE L 251 " pdb=" C PHE L 251 " pdb=" N GLY L 252 " pdb=" CA GLY L 252 " ideal model delta harmonic sigma weight residual 180.00 155.16 24.84 0 5.00e+00 4.00e-02 2.47e+01 dihedral pdb=" CA PHE 3 251 " pdb=" C PHE 3 251 " pdb=" N GLY 3 252 " pdb=" CA GLY 3 252 " ideal model delta harmonic sigma weight residual 180.00 155.16 24.84 0 5.00e+00 4.00e-02 2.47e+01 dihedral pdb=" CA PHE R 251 " pdb=" C PHE R 251 " pdb=" N GLY R 252 " pdb=" CA GLY R 252 " ideal model delta harmonic sigma weight residual 180.00 155.16 24.84 0 5.00e+00 4.00e-02 2.47e+01 ... (remaining 73317 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.097: 17364 0.097 - 0.194: 1956 0.194 - 0.291: 0 0.291 - 0.388: 0 0.388 - 0.484: 60 Chirality restraints: 19380 Sorted by residual: chirality pdb=" CB VAL W 104 " pdb=" CA VAL W 104 " pdb=" CG1 VAL W 104 " pdb=" CG2 VAL W 104 " both_signs ideal model delta sigma weight residual False -2.63 -2.14 -0.48 2.00e-01 2.50e+01 5.87e+00 chirality pdb=" CB VAL T 104 " pdb=" CA VAL T 104 " pdb=" CG1 VAL T 104 " pdb=" CG2 VAL T 104 " both_signs ideal model delta sigma weight residual False -2.63 -2.14 -0.48 2.00e-01 2.50e+01 5.87e+00 chirality pdb=" CB VAL 0 104 " pdb=" CA VAL 0 104 " pdb=" CG1 VAL 0 104 " pdb=" CG2 VAL 0 104 " both_signs ideal model delta sigma weight residual False -2.63 -2.14 -0.48 2.00e-01 2.50e+01 5.87e+00 ... (remaining 19377 not shown) Planarity restraints: 22200 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C GLY 0 13 " 0.036 5.00e-02 4.00e+02 5.38e-02 4.64e+00 pdb=" N PRO 0 14 " -0.093 5.00e-02 4.00e+02 pdb=" CA PRO 0 14 " 0.027 5.00e-02 4.00e+02 pdb=" CD PRO 0 14 " 0.030 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C GLY m 13 " 0.036 5.00e-02 4.00e+02 5.38e-02 4.64e+00 pdb=" N PRO m 14 " -0.093 5.00e-02 4.00e+02 pdb=" CA PRO m 14 " 0.027 5.00e-02 4.00e+02 pdb=" CD PRO m 14 " 0.030 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C GLY q 13 " -0.036 5.00e-02 4.00e+02 5.38e-02 4.64e+00 pdb=" N PRO q 14 " 0.093 5.00e-02 4.00e+02 pdb=" CA PRO q 14 " -0.027 5.00e-02 4.00e+02 pdb=" CD PRO q 14 " -0.030 5.00e-02 4.00e+02 ... (remaining 22197 not shown) Histogram of nonbonded interaction distances: 2.37 - 2.88: 43812 2.88 - 3.38: 110988 3.38 - 3.89: 220506 3.89 - 4.39: 246384 4.39 - 4.90: 412170 Nonbonded interactions: 1033860 Sorted by model distance: nonbonded pdb=" OH TYR Y 235 " pdb=" ND1 HIS Y 238 " model vdw 2.371 2.520 nonbonded pdb=" OH TYR f 235 " pdb=" ND1 HIS f 238 " model vdw 2.371 2.520 nonbonded pdb=" OH TYR w 235 " pdb=" ND1 HIS w 238 " model vdw 2.371 2.520 nonbonded pdb=" OH TYR 9 235 " pdb=" ND1 HIS 9 238 " model vdw 2.371 2.520 nonbonded pdb=" OH TYR 5 235 " pdb=" ND1 HIS 5 238 " model vdw 2.371 2.520 ... (remaining 1033855 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain '0' selection = chain '1' selection = chain '2' selection = chain '3' selection = chain '4' selection = chain '5' selection = chain '6' selection = chain '7' selection = chain '8' selection = chain '9' selection = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = chain 'W' selection = chain 'X' selection = chain 'Y' selection = chain 'Z' selection = chain 'a' selection = chain 'b' selection = chain 'c' selection = chain 'd' selection = chain 'e' selection = chain 'f' selection = chain 'g' selection = chain 'h' selection = chain 'i' selection = chain 'j' selection = chain 'k' selection = chain 'l' selection = chain 'm' selection = chain 'n' selection = chain 'o' selection = chain 'p' selection = chain 'q' selection = chain 'r' selection = chain 's' selection = chain 't' selection = chain 'u' selection = chain 'v' selection = chain 'w' selection = chain 'x' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.210 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.100 Extract box with map and model: 10.100 Check model and map are aligned: 1.190 Set scattering table: 0.750 Process input model: 241.860 Find NCS groups from input model: 6.600 Set up NCS constraints: 1.520 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:10.240 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 273.600 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8418 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 0.073 123240 Z= 0.513 Angle : 0.962 8.590 168000 Z= 0.549 Chirality : 0.065 0.484 19380 Planarity : 0.007 0.054 22200 Dihedral : 14.298 86.529 44280 Min Nonbonded Distance : 2.371 Molprobity Statistics. All-atom Clashscore : 4.21 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.03 % Favored : 96.97 % Rotamer: Outliers : 0.47 % Allowed : 4.25 % Favored : 95.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.14 (0.05), residues: 15840 helix: -1.50 (0.05), residues: 5340 sheet: -0.62 (0.07), residues: 4320 loop : -1.77 (0.06), residues: 6180 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.003 TRP R 101 HIS 0.006 0.002 HIS I 194 PHE 0.011 0.003 PHE B 27 TYR 0.036 0.004 TYR G 189 ARG 0.007 0.001 ARG 9 35 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31680 Ramachandran restraints generated. 15840 Oldfield, 0 Emsley, 15840 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31680 Ramachandran restraints generated. 15840 Oldfield, 0 Emsley, 15840 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2364 residues out of total 12720 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 60 poor density : 2304 time to evaluate : 9.741 Fit side-chains REVERT: B 102 GLN cc_start: 0.8484 (tp40) cc_final: 0.8279 (tp40) REVERT: H 102 GLN cc_start: 0.8484 (tp40) cc_final: 0.8279 (tp40) REVERT: N 102 GLN cc_start: 0.8489 (tp40) cc_final: 0.8281 (tp40) REVERT: T 102 GLN cc_start: 0.8489 (tp40) cc_final: 0.8281 (tp40) REVERT: W 102 GLN cc_start: 0.8499 (tp40) cc_final: 0.8281 (tp40) REVERT: 0 102 GLN cc_start: 0.8489 (tp40) cc_final: 0.8281 (tp40) REVERT: 8 102 GLN cc_start: 0.8484 (tp40) cc_final: 0.8279 (tp40) REVERT: c 102 GLN cc_start: 0.8488 (tp40) cc_final: 0.8278 (tp40) REVERT: i 102 GLN cc_start: 0.8489 (tp40) cc_final: 0.8278 (tp40) REVERT: m 102 GLN cc_start: 0.8499 (tp40) cc_final: 0.8281 (tp40) REVERT: q 102 GLN cc_start: 0.8489 (tp40) cc_final: 0.8279 (tp40) REVERT: u 102 GLN cc_start: 0.8499 (tp40) cc_final: 0.8281 (tp40) outliers start: 60 outliers final: 60 residues processed: 2364 average time/residue: 2.2103 time to fit residues: 6917.3154 Evaluate side-chains 1500 residues out of total 12720 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 60 poor density : 1440 time to evaluate : 9.644 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 104 VAL Chi-restraints excluded: chain B residue 104 VAL Chi-restraints excluded: chain C residue 104 VAL Chi-restraints excluded: chain D residue 104 VAL Chi-restraints excluded: chain E residue 104 VAL Chi-restraints excluded: chain F residue 104 VAL Chi-restraints excluded: chain G residue 104 VAL Chi-restraints excluded: chain H residue 104 VAL Chi-restraints excluded: chain I residue 104 VAL Chi-restraints excluded: chain J residue 104 VAL Chi-restraints excluded: chain K residue 104 VAL Chi-restraints excluded: chain L residue 104 VAL Chi-restraints excluded: chain M residue 104 VAL Chi-restraints excluded: chain N residue 104 VAL Chi-restraints excluded: chain O residue 104 VAL Chi-restraints excluded: chain P residue 104 VAL Chi-restraints excluded: chain Q residue 104 VAL Chi-restraints excluded: chain R residue 104 VAL Chi-restraints excluded: chain S residue 104 VAL Chi-restraints excluded: chain T residue 104 VAL Chi-restraints excluded: chain U residue 104 VAL Chi-restraints excluded: chain V residue 104 VAL Chi-restraints excluded: chain W residue 104 VAL Chi-restraints excluded: chain X residue 104 VAL Chi-restraints excluded: chain Y residue 104 VAL Chi-restraints excluded: chain Z residue 104 VAL Chi-restraints excluded: chain 0 residue 104 VAL Chi-restraints excluded: chain 1 residue 104 VAL Chi-restraints excluded: chain 2 residue 104 VAL Chi-restraints excluded: chain 3 residue 104 VAL Chi-restraints excluded: chain 4 residue 104 VAL Chi-restraints excluded: chain 5 residue 104 VAL Chi-restraints excluded: chain 6 residue 104 VAL Chi-restraints excluded: chain 7 residue 104 VAL Chi-restraints excluded: chain 8 residue 104 VAL Chi-restraints excluded: chain 9 residue 104 VAL Chi-restraints excluded: chain a residue 104 VAL Chi-restraints excluded: chain b residue 104 VAL Chi-restraints excluded: chain c residue 104 VAL Chi-restraints excluded: chain d residue 104 VAL Chi-restraints excluded: chain e residue 104 VAL Chi-restraints excluded: chain f residue 104 VAL Chi-restraints excluded: chain g residue 104 VAL Chi-restraints excluded: chain h residue 104 VAL Chi-restraints excluded: chain i residue 104 VAL Chi-restraints excluded: chain j residue 104 VAL Chi-restraints excluded: chain k residue 104 VAL Chi-restraints excluded: chain l residue 104 VAL Chi-restraints excluded: chain m residue 104 VAL Chi-restraints excluded: chain n residue 104 VAL Chi-restraints excluded: chain o residue 104 VAL Chi-restraints excluded: chain p residue 104 VAL Chi-restraints excluded: chain q residue 104 VAL Chi-restraints excluded: chain r residue 104 VAL Chi-restraints excluded: chain s residue 104 VAL Chi-restraints excluded: chain t residue 104 VAL Chi-restraints excluded: chain u residue 104 VAL Chi-restraints excluded: chain v residue 104 VAL Chi-restraints excluded: chain w residue 104 VAL Chi-restraints excluded: chain x residue 104 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1317 optimal weight: 3.9990 chunk 1182 optimal weight: 10.0000 chunk 656 optimal weight: 9.9990 chunk 403 optimal weight: 8.9990 chunk 797 optimal weight: 0.9990 chunk 631 optimal weight: 8.9990 chunk 1222 optimal weight: 4.9990 chunk 473 optimal weight: 1.9990 chunk 743 optimal weight: 0.9980 chunk 910 optimal weight: 3.9990 chunk 1416 optimal weight: 4.9990 overall best weight: 2.3988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 54 HIS ** A 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 248 GLN B 54 HIS ** B 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 155 GLN B 248 GLN C 54 HIS C 87 GLN ** C 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 198 GLN C 248 GLN D 54 HIS ** D 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 198 GLN D 248 GLN ** E 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 248 GLN ** F 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 248 GLN G 54 HIS ** G 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 248 GLN H 54 HIS ** H 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 155 GLN H 248 GLN I 54 HIS I 87 GLN ** I 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 198 GLN I 248 GLN J 54 HIS ** J 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 198 GLN J 248 GLN K 54 HIS ** K 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 198 GLN K 248 GLN ** L 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 248 GLN M 54 HIS ** M 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 248 GLN N 54 HIS ** N 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 155 GLN N 248 GLN O 54 HIS O 87 GLN ** O 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 198 GLN O 248 GLN P 54 HIS P 87 GLN ** P 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 198 GLN P 248 GLN Q 54 HIS ** Q 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 198 GLN Q 248 GLN ** R 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 248 GLN S 54 HIS ** S 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 248 GLN T 54 HIS ** T 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 155 GLN T 248 GLN ** U 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 248 GLN V 54 HIS ** V 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 248 GLN W 54 HIS ** W 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 155 GLN W 248 GLN X 54 HIS X 87 GLN ** X 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 198 GLN X 248 GLN Y 54 HIS ** Y 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 198 GLN Y 248 GLN Z 54 HIS ** Z 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 248 GLN 0 54 HIS ** 0 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0 155 GLN 0 248 GLN 1 54 HIS 1 87 GLN ** 1 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1 198 GLN 1 248 GLN 2 54 HIS ** 2 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 2 198 GLN 2 248 GLN ** 3 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 3 248 GLN 4 54 HIS 4 87 GLN ** 4 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4 198 GLN 4 248 GLN 5 54 HIS ** 5 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5 198 GLN 5 248 GLN ** 6 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 6 248 GLN 7 54 HIS ** 7 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 7 248 GLN 8 54 HIS ** 8 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 155 GLN 8 248 GLN 9 54 HIS ** 9 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 9 198 GLN 9 248 GLN ** a 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 248 GLN b 54 HIS ** b 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 248 GLN c 54 HIS ** c 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 155 GLN c 248 GLN d 54 HIS d 87 GLN ** d 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 198 GLN d 248 GLN e 54 HIS e 87 GLN ** e 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 198 GLN e 248 GLN f 54 HIS ** f 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 198 GLN f 248 GLN ** g 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 248 GLN h 54 HIS ** h 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 248 GLN i 54 HIS ** i 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** i 155 GLN i 248 GLN j 54 HIS ** j 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 198 GLN j 248 GLN ** k 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 248 GLN l 54 HIS ** l 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 248 GLN m 54 HIS ** m 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 155 GLN m 248 GLN n 54 HIS n 87 GLN ** n 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 198 GLN n 248 GLN ** o 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 248 GLN p 54 HIS ** p 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p 248 GLN q 54 HIS ** q 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 155 GLN q 248 GLN r 54 HIS r 87 GLN ** r 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 198 GLN r 248 GLN s 54 HIS ** s 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 198 GLN s 248 GLN t 54 HIS ** t 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 248 GLN u 54 HIS ** u 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 155 GLN u 248 GLN v 54 HIS v 87 GLN ** v 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 198 GLN v 248 GLN w 54 HIS ** w 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** w 198 GLN w 248 GLN ** x 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** x 248 GLN Total number of N/Q/H flips: 156 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8424 moved from start: 0.1817 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.026 123240 Z= 0.207 Angle : 0.547 5.507 168000 Z= 0.290 Chirality : 0.043 0.132 19380 Planarity : 0.004 0.039 22200 Dihedral : 5.980 59.120 17460 Min Nonbonded Distance : 2.273 Molprobity Statistics. All-atom Clashscore : 5.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.91 % Favored : 97.09 % Rotamer: Outliers : 2.36 % Allowed : 10.65 % Favored : 86.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.33 (0.06), residues: 15840 helix: 0.88 (0.07), residues: 5340 sheet: -0.45 (0.07), residues: 4680 loop : -0.92 (0.07), residues: 5820 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP p 101 HIS 0.002 0.001 HIS n 194 PHE 0.007 0.001 PHE 2 27 TYR 0.014 0.001 TYR f 189 ARG 0.005 0.000 ARG c 192 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31680 Ramachandran restraints generated. 15840 Oldfield, 0 Emsley, 15840 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31680 Ramachandran restraints generated. 15840 Oldfield, 0 Emsley, 15840 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1992 residues out of total 12720 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 300 poor density : 1692 time to evaluate : 9.880 Fit side-chains REVERT: A 244 GLU cc_start: 0.7264 (OUTLIER) cc_final: 0.6938 (tm-30) REVERT: D 124 ASP cc_start: 0.7225 (OUTLIER) cc_final: 0.7024 (p0) REVERT: G 244 GLU cc_start: 0.7263 (OUTLIER) cc_final: 0.6938 (tm-30) REVERT: J 124 ASP cc_start: 0.7226 (OUTLIER) cc_final: 0.7024 (p0) REVERT: K 124 ASP cc_start: 0.7228 (OUTLIER) cc_final: 0.7022 (p0) REVERT: M 244 GLU cc_start: 0.7262 (OUTLIER) cc_final: 0.6944 (tm-30) REVERT: Q 124 ASP cc_start: 0.7229 (OUTLIER) cc_final: 0.7023 (p0) REVERT: S 244 GLU cc_start: 0.7262 (OUTLIER) cc_final: 0.6944 (tm-30) REVERT: V 244 GLU cc_start: 0.7262 (OUTLIER) cc_final: 0.6927 (tm-30) REVERT: Y 124 ASP cc_start: 0.7230 (OUTLIER) cc_final: 0.7028 (p0) REVERT: Z 244 GLU cc_start: 0.7263 (OUTLIER) cc_final: 0.6944 (tm-30) REVERT: 2 124 ASP cc_start: 0.7229 (OUTLIER) cc_final: 0.7023 (p0) REVERT: 5 124 ASP cc_start: 0.7225 (OUTLIER) cc_final: 0.7024 (p0) REVERT: 7 244 GLU cc_start: 0.7263 (OUTLIER) cc_final: 0.6938 (tm-30) REVERT: b 244 GLU cc_start: 0.7263 (OUTLIER) cc_final: 0.6932 (tm-30) REVERT: h 244 GLU cc_start: 0.7263 (OUTLIER) cc_final: 0.6932 (tm-30) REVERT: j 124 ASP cc_start: 0.7229 (OUTLIER) cc_final: 0.7027 (p0) REVERT: l 244 GLU cc_start: 0.7262 (OUTLIER) cc_final: 0.6927 (tm-30) REVERT: p 244 GLU cc_start: 0.7263 (OUTLIER) cc_final: 0.6932 (tm-30) REVERT: t 244 GLU cc_start: 0.7262 (OUTLIER) cc_final: 0.6927 (tm-30) REVERT: w 124 ASP cc_start: 0.7228 (OUTLIER) cc_final: 0.7026 (p0) outliers start: 300 outliers final: 120 residues processed: 1884 average time/residue: 2.1564 time to fit residues: 5436.9333 Evaluate side-chains 1657 residues out of total 12720 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 141 poor density : 1516 time to evaluate : 9.724 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 104 VAL Chi-restraints excluded: chain A residue 124 ASP Chi-restraints excluded: chain A residue 244 GLU Chi-restraints excluded: chain B residue 104 VAL Chi-restraints excluded: chain B residue 113 MET Chi-restraints excluded: chain B residue 115 GLU Chi-restraints excluded: chain C residue 31 ILE Chi-restraints excluded: chain C residue 104 VAL Chi-restraints excluded: chain D residue 31 ILE Chi-restraints excluded: chain D residue 104 VAL Chi-restraints excluded: chain D residue 124 ASP Chi-restraints excluded: chain E residue 104 VAL Chi-restraints excluded: chain F residue 104 VAL Chi-restraints excluded: chain G residue 104 VAL Chi-restraints excluded: chain G residue 124 ASP Chi-restraints excluded: chain G residue 244 GLU Chi-restraints excluded: chain H residue 104 VAL Chi-restraints excluded: chain H residue 113 MET Chi-restraints excluded: chain H residue 115 GLU Chi-restraints excluded: chain I residue 31 ILE Chi-restraints excluded: chain I residue 104 VAL Chi-restraints excluded: chain J residue 31 ILE Chi-restraints excluded: chain J residue 104 VAL Chi-restraints excluded: chain J residue 124 ASP Chi-restraints excluded: chain K residue 31 ILE Chi-restraints excluded: chain K residue 104 VAL Chi-restraints excluded: chain K residue 124 ASP Chi-restraints excluded: chain L residue 104 VAL Chi-restraints excluded: chain M residue 104 VAL Chi-restraints excluded: chain M residue 124 ASP Chi-restraints excluded: chain M residue 244 GLU Chi-restraints excluded: chain N residue 104 VAL Chi-restraints excluded: chain N residue 113 MET Chi-restraints excluded: chain N residue 115 GLU Chi-restraints excluded: chain O residue 31 ILE Chi-restraints excluded: chain O residue 104 VAL Chi-restraints excluded: chain P residue 31 ILE Chi-restraints excluded: chain P residue 104 VAL Chi-restraints excluded: chain Q residue 31 ILE Chi-restraints excluded: chain Q residue 104 VAL Chi-restraints excluded: chain Q residue 124 ASP Chi-restraints excluded: chain R residue 104 VAL Chi-restraints excluded: chain S residue 104 VAL Chi-restraints excluded: chain S residue 124 ASP Chi-restraints excluded: chain S residue 244 GLU Chi-restraints excluded: chain T residue 104 VAL Chi-restraints excluded: chain T residue 113 MET Chi-restraints excluded: chain T residue 115 GLU Chi-restraints excluded: chain U residue 104 VAL Chi-restraints excluded: chain V residue 104 VAL Chi-restraints excluded: chain V residue 124 ASP Chi-restraints excluded: chain V residue 244 GLU Chi-restraints excluded: chain W residue 104 VAL Chi-restraints excluded: chain W residue 113 MET Chi-restraints excluded: chain W residue 115 GLU Chi-restraints excluded: chain X residue 31 ILE Chi-restraints excluded: chain X residue 104 VAL Chi-restraints excluded: chain Y residue 31 ILE Chi-restraints excluded: chain Y residue 104 VAL Chi-restraints excluded: chain Y residue 124 ASP Chi-restraints excluded: chain Z residue 104 VAL Chi-restraints excluded: chain Z residue 124 ASP Chi-restraints excluded: chain Z residue 244 GLU Chi-restraints excluded: chain 0 residue 104 VAL Chi-restraints excluded: chain 0 residue 113 MET Chi-restraints excluded: chain 0 residue 115 GLU Chi-restraints excluded: chain 1 residue 31 ILE Chi-restraints excluded: chain 1 residue 104 VAL Chi-restraints excluded: chain 2 residue 31 ILE Chi-restraints excluded: chain 2 residue 104 VAL Chi-restraints excluded: chain 2 residue 124 ASP Chi-restraints excluded: chain 3 residue 104 VAL Chi-restraints excluded: chain 4 residue 31 ILE Chi-restraints excluded: chain 4 residue 104 VAL Chi-restraints excluded: chain 5 residue 31 ILE Chi-restraints excluded: chain 5 residue 104 VAL Chi-restraints excluded: chain 5 residue 124 ASP Chi-restraints excluded: chain 6 residue 104 VAL Chi-restraints excluded: chain 7 residue 104 VAL Chi-restraints excluded: chain 7 residue 124 ASP Chi-restraints excluded: chain 7 residue 244 GLU Chi-restraints excluded: chain 8 residue 104 VAL Chi-restraints excluded: chain 8 residue 113 MET Chi-restraints excluded: chain 8 residue 115 GLU Chi-restraints excluded: chain 9 residue 31 ILE Chi-restraints excluded: chain 9 residue 104 VAL Chi-restraints excluded: chain a residue 104 VAL Chi-restraints excluded: chain b residue 104 VAL Chi-restraints excluded: chain b residue 124 ASP Chi-restraints excluded: chain b residue 244 GLU Chi-restraints excluded: chain c residue 104 VAL Chi-restraints excluded: chain c residue 113 MET Chi-restraints excluded: chain c residue 115 GLU Chi-restraints excluded: chain d residue 31 ILE Chi-restraints excluded: chain d residue 104 VAL Chi-restraints excluded: chain e residue 31 ILE Chi-restraints excluded: chain e residue 104 VAL Chi-restraints excluded: chain f residue 31 ILE Chi-restraints excluded: chain f residue 104 VAL Chi-restraints excluded: chain g residue 104 VAL Chi-restraints excluded: chain h residue 104 VAL Chi-restraints excluded: chain h residue 124 ASP Chi-restraints excluded: chain h residue 244 GLU Chi-restraints excluded: chain i residue 104 VAL Chi-restraints excluded: chain i residue 113 MET Chi-restraints excluded: chain i residue 115 GLU Chi-restraints excluded: chain j residue 31 ILE Chi-restraints excluded: chain j residue 104 VAL Chi-restraints excluded: chain j residue 124 ASP Chi-restraints excluded: chain k residue 104 VAL Chi-restraints excluded: chain l residue 104 VAL Chi-restraints excluded: chain l residue 124 ASP Chi-restraints excluded: chain l residue 244 GLU Chi-restraints excluded: chain m residue 104 VAL Chi-restraints excluded: chain m residue 113 MET Chi-restraints excluded: chain m residue 115 GLU Chi-restraints excluded: chain n residue 31 ILE Chi-restraints excluded: chain n residue 104 VAL Chi-restraints excluded: chain o residue 104 VAL Chi-restraints excluded: chain p residue 104 VAL Chi-restraints excluded: chain p residue 124 ASP Chi-restraints excluded: chain p residue 244 GLU Chi-restraints excluded: chain q residue 104 VAL Chi-restraints excluded: chain q residue 113 MET Chi-restraints excluded: chain q residue 115 GLU Chi-restraints excluded: chain r residue 31 ILE Chi-restraints excluded: chain r residue 104 VAL Chi-restraints excluded: chain s residue 31 ILE Chi-restraints excluded: chain s residue 104 VAL Chi-restraints excluded: chain t residue 104 VAL Chi-restraints excluded: chain t residue 124 ASP Chi-restraints excluded: chain t residue 244 GLU Chi-restraints excluded: chain u residue 104 VAL Chi-restraints excluded: chain u residue 113 MET Chi-restraints excluded: chain u residue 115 GLU Chi-restraints excluded: chain v residue 31 ILE Chi-restraints excluded: chain v residue 104 VAL Chi-restraints excluded: chain w residue 31 ILE Chi-restraints excluded: chain w residue 104 VAL Chi-restraints excluded: chain w residue 124 ASP Chi-restraints excluded: chain x residue 104 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 787 optimal weight: 6.9990 chunk 439 optimal weight: 10.0000 chunk 1179 optimal weight: 0.6980 chunk 964 optimal weight: 10.0000 chunk 390 optimal weight: 10.0000 chunk 1419 optimal weight: 0.9990 chunk 1533 optimal weight: 6.9990 chunk 1263 optimal weight: 0.9980 chunk 1407 optimal weight: 0.0010 chunk 483 optimal weight: 2.9990 chunk 1138 optimal weight: 9.9990 overall best weight: 1.1390 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 155 GLN ** C 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 198 GLN ** D 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 198 GLN ** E 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 155 GLN ** I 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 198 GLN ** J 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 198 GLN ** K 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 198 GLN ** L 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 155 GLN ** O 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 198 GLN ** P 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 198 GLN ** Q 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 198 GLN ** R 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 155 GLN ** U 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 155 GLN ** X 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 198 GLN ** Y 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 198 GLN ** Z 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0 155 GLN ** 1 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1 198 GLN ** 2 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 2 198 GLN ** 3 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4 198 GLN ** 5 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5 198 GLN ** 6 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 155 GLN ** 9 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 9 198 GLN ** a 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 155 GLN ** d 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 198 GLN ** e 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 198 GLN ** f 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 198 GLN ** g 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** i 155 GLN ** j 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 198 GLN ** k 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 155 GLN ** n 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 198 GLN ** o 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 155 GLN ** r 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 198 GLN ** s 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 198 GLN ** t 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 155 GLN ** v 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 198 GLN ** w 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** w 198 GLN ** x 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 36 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8373 moved from start: 0.2250 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.018 123240 Z= 0.136 Angle : 0.481 5.309 168000 Z= 0.252 Chirality : 0.041 0.130 19380 Planarity : 0.004 0.036 22200 Dihedral : 5.444 58.220 17460 Min Nonbonded Distance : 2.319 Molprobity Statistics. All-atom Clashscore : 5.65 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.58 % Favored : 97.42 % Rotamer: Outliers : 1.96 % Allowed : 11.67 % Favored : 86.37 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.19 (0.06), residues: 15840 helix: 1.81 (0.07), residues: 4980 sheet: -0.49 (0.07), residues: 4980 loop : -0.69 (0.07), residues: 5880 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP i 16 HIS 0.002 0.000 HIS t 238 PHE 0.008 0.001 PHE Q 27 TYR 0.010 0.001 TYR E 189 ARG 0.008 0.000 ARG X 192 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31680 Ramachandran restraints generated. 15840 Oldfield, 0 Emsley, 15840 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31680 Ramachandran restraints generated. 15840 Oldfield, 0 Emsley, 15840 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1853 residues out of total 12720 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 249 poor density : 1604 time to evaluate : 9.833 Fit side-chains REVERT: E 148 ASP cc_start: 0.7891 (OUTLIER) cc_final: 0.7361 (m-30) REVERT: F 148 ASP cc_start: 0.7889 (OUTLIER) cc_final: 0.7361 (m-30) REVERT: L 148 ASP cc_start: 0.7886 (OUTLIER) cc_final: 0.7355 (m-30) REVERT: R 148 ASP cc_start: 0.7886 (OUTLIER) cc_final: 0.7355 (m-30) REVERT: U 148 ASP cc_start: 0.7890 (OUTLIER) cc_final: 0.7361 (m-30) REVERT: 3 148 ASP cc_start: 0.7887 (OUTLIER) cc_final: 0.7355 (m-30) REVERT: 6 148 ASP cc_start: 0.7890 (OUTLIER) cc_final: 0.7362 (m-30) REVERT: a 148 ASP cc_start: 0.7885 (OUTLIER) cc_final: 0.7359 (m-30) REVERT: g 148 ASP cc_start: 0.7886 (OUTLIER) cc_final: 0.7359 (m-30) REVERT: k 148 ASP cc_start: 0.7889 (OUTLIER) cc_final: 0.7361 (m-30) REVERT: o 148 ASP cc_start: 0.7885 (OUTLIER) cc_final: 0.7359 (m-30) REVERT: x 148 ASP cc_start: 0.7890 (OUTLIER) cc_final: 0.7361 (m-30) outliers start: 249 outliers final: 120 residues processed: 1760 average time/residue: 2.2845 time to fit residues: 5305.6381 Evaluate side-chains 1591 residues out of total 12720 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 132 poor density : 1459 time to evaluate : 9.336 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 104 VAL Chi-restraints excluded: chain A residue 124 ASP Chi-restraints excluded: chain A residue 249 GLU Chi-restraints excluded: chain B residue 104 VAL Chi-restraints excluded: chain B residue 124 ASP Chi-restraints excluded: chain C residue 104 VAL Chi-restraints excluded: chain D residue 31 ILE Chi-restraints excluded: chain D residue 104 VAL Chi-restraints excluded: chain E residue 31 ILE Chi-restraints excluded: chain E residue 104 VAL Chi-restraints excluded: chain E residue 148 ASP Chi-restraints excluded: chain F residue 31 ILE Chi-restraints excluded: chain F residue 104 VAL Chi-restraints excluded: chain F residue 148 ASP Chi-restraints excluded: chain G residue 104 VAL Chi-restraints excluded: chain G residue 124 ASP Chi-restraints excluded: chain G residue 249 GLU Chi-restraints excluded: chain H residue 104 VAL Chi-restraints excluded: chain H residue 124 ASP Chi-restraints excluded: chain I residue 104 VAL Chi-restraints excluded: chain J residue 31 ILE Chi-restraints excluded: chain J residue 104 VAL Chi-restraints excluded: chain K residue 31 ILE Chi-restraints excluded: chain K residue 104 VAL Chi-restraints excluded: chain L residue 31 ILE Chi-restraints excluded: chain L residue 104 VAL Chi-restraints excluded: chain L residue 148 ASP Chi-restraints excluded: chain M residue 104 VAL Chi-restraints excluded: chain M residue 124 ASP Chi-restraints excluded: chain M residue 249 GLU Chi-restraints excluded: chain N residue 104 VAL Chi-restraints excluded: chain N residue 124 ASP Chi-restraints excluded: chain O residue 104 VAL Chi-restraints excluded: chain P residue 104 VAL Chi-restraints excluded: chain Q residue 31 ILE Chi-restraints excluded: chain Q residue 104 VAL Chi-restraints excluded: chain R residue 31 ILE Chi-restraints excluded: chain R residue 104 VAL Chi-restraints excluded: chain R residue 148 ASP Chi-restraints excluded: chain S residue 104 VAL Chi-restraints excluded: chain S residue 124 ASP Chi-restraints excluded: chain S residue 249 GLU Chi-restraints excluded: chain T residue 104 VAL Chi-restraints excluded: chain T residue 124 ASP Chi-restraints excluded: chain U residue 31 ILE Chi-restraints excluded: chain U residue 104 VAL Chi-restraints excluded: chain U residue 148 ASP Chi-restraints excluded: chain V residue 104 VAL Chi-restraints excluded: chain V residue 124 ASP Chi-restraints excluded: chain V residue 249 GLU Chi-restraints excluded: chain W residue 104 VAL Chi-restraints excluded: chain W residue 124 ASP Chi-restraints excluded: chain X residue 104 VAL Chi-restraints excluded: chain Y residue 31 ILE Chi-restraints excluded: chain Y residue 104 VAL Chi-restraints excluded: chain Z residue 104 VAL Chi-restraints excluded: chain Z residue 124 ASP Chi-restraints excluded: chain Z residue 249 GLU Chi-restraints excluded: chain 0 residue 104 VAL Chi-restraints excluded: chain 0 residue 124 ASP Chi-restraints excluded: chain 1 residue 104 VAL Chi-restraints excluded: chain 2 residue 31 ILE Chi-restraints excluded: chain 2 residue 104 VAL Chi-restraints excluded: chain 3 residue 31 ILE Chi-restraints excluded: chain 3 residue 104 VAL Chi-restraints excluded: chain 3 residue 148 ASP Chi-restraints excluded: chain 4 residue 104 VAL Chi-restraints excluded: chain 5 residue 31 ILE Chi-restraints excluded: chain 5 residue 104 VAL Chi-restraints excluded: chain 6 residue 31 ILE Chi-restraints excluded: chain 6 residue 104 VAL Chi-restraints excluded: chain 6 residue 148 ASP Chi-restraints excluded: chain 7 residue 104 VAL Chi-restraints excluded: chain 7 residue 124 ASP Chi-restraints excluded: chain 7 residue 249 GLU Chi-restraints excluded: chain 8 residue 104 VAL Chi-restraints excluded: chain 8 residue 124 ASP Chi-restraints excluded: chain 9 residue 31 ILE Chi-restraints excluded: chain 9 residue 104 VAL Chi-restraints excluded: chain a residue 31 ILE Chi-restraints excluded: chain a residue 104 VAL Chi-restraints excluded: chain a residue 148 ASP Chi-restraints excluded: chain b residue 104 VAL Chi-restraints excluded: chain b residue 124 ASP Chi-restraints excluded: chain b residue 249 GLU Chi-restraints excluded: chain c residue 104 VAL Chi-restraints excluded: chain c residue 124 ASP Chi-restraints excluded: chain d residue 104 VAL Chi-restraints excluded: chain e residue 104 VAL Chi-restraints excluded: chain f residue 31 ILE Chi-restraints excluded: chain f residue 104 VAL Chi-restraints excluded: chain g residue 31 ILE Chi-restraints excluded: chain g residue 104 VAL Chi-restraints excluded: chain g residue 148 ASP Chi-restraints excluded: chain h residue 104 VAL Chi-restraints excluded: chain h residue 124 ASP Chi-restraints excluded: chain h residue 249 GLU Chi-restraints excluded: chain i residue 104 VAL Chi-restraints excluded: chain i residue 124 ASP Chi-restraints excluded: chain j residue 31 ILE Chi-restraints excluded: chain j residue 104 VAL Chi-restraints excluded: chain k residue 31 ILE Chi-restraints excluded: chain k residue 104 VAL Chi-restraints excluded: chain k residue 148 ASP Chi-restraints excluded: chain l residue 104 VAL Chi-restraints excluded: chain l residue 124 ASP Chi-restraints excluded: chain l residue 249 GLU Chi-restraints excluded: chain m residue 104 VAL Chi-restraints excluded: chain m residue 124 ASP Chi-restraints excluded: chain n residue 104 VAL Chi-restraints excluded: chain o residue 31 ILE Chi-restraints excluded: chain o residue 104 VAL Chi-restraints excluded: chain o residue 148 ASP Chi-restraints excluded: chain p residue 104 VAL Chi-restraints excluded: chain p residue 124 ASP Chi-restraints excluded: chain p residue 249 GLU Chi-restraints excluded: chain q residue 104 VAL Chi-restraints excluded: chain q residue 124 ASP Chi-restraints excluded: chain r residue 104 VAL Chi-restraints excluded: chain s residue 31 ILE Chi-restraints excluded: chain s residue 104 VAL Chi-restraints excluded: chain t residue 104 VAL Chi-restraints excluded: chain t residue 124 ASP Chi-restraints excluded: chain t residue 249 GLU Chi-restraints excluded: chain u residue 104 VAL Chi-restraints excluded: chain u residue 124 ASP Chi-restraints excluded: chain v residue 104 VAL Chi-restraints excluded: chain w residue 31 ILE Chi-restraints excluded: chain w residue 104 VAL Chi-restraints excluded: chain x residue 31 ILE Chi-restraints excluded: chain x residue 104 VAL Chi-restraints excluded: chain x residue 148 ASP Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1402 optimal weight: 6.9990 chunk 1067 optimal weight: 0.5980 chunk 736 optimal weight: 0.9980 chunk 157 optimal weight: 4.9990 chunk 677 optimal weight: 0.6980 chunk 952 optimal weight: 5.9990 chunk 1424 optimal weight: 10.0000 chunk 1507 optimal weight: 10.0000 chunk 744 optimal weight: 9.9990 chunk 1349 optimal weight: 8.9990 chunk 406 optimal weight: 5.9990 overall best weight: 2.6584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 155 GLN ** B 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 155 GLN ** C 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 198 GLN ** D 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 198 GLN ** E 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 155 GLN ** H 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 155 GLN ** I 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 198 GLN ** J 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 198 GLN ** K 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 198 GLN ** L 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 155 GLN ** N 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 155 GLN ** O 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 198 GLN ** P 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 198 GLN ** Q 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 198 GLN ** R 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 155 GLN ** T 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 155 GLN ** U 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 155 GLN ** W 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 155 GLN ** X 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 198 GLN ** Y 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 198 GLN ** Z 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 155 GLN ** 0 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0 155 GLN ** 1 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1 198 GLN ** 2 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 2 198 GLN ** 3 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4 198 GLN ** 5 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5 198 GLN ** 6 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 7 155 GLN ** 8 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 155 GLN ** 9 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 9 198 GLN ** a 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 155 GLN ** c 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 155 GLN ** d 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 198 GLN ** e 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 198 GLN ** f 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 198 GLN ** g 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 155 GLN ** i 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** i 155 GLN ** j 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 198 GLN ** k 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 155 GLN ** m 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 155 GLN ** n 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 198 GLN ** o 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p 155 GLN ** q 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 155 GLN ** r 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 198 GLN ** s 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 198 GLN ** t 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 155 GLN ** u 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 155 GLN ** v 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 198 GLN ** w 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** w 198 GLN ** x 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 48 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8427 moved from start: 0.2197 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.028 123240 Z= 0.215 Angle : 0.516 5.502 168000 Z= 0.271 Chirality : 0.043 0.130 19380 Planarity : 0.004 0.041 22200 Dihedral : 5.521 55.802 17460 Min Nonbonded Distance : 2.243 Molprobity Statistics. All-atom Clashscore : 5.84 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.80 % Favored : 97.20 % Rotamer: Outliers : 2.17 % Allowed : 11.70 % Favored : 86.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.45 (0.06), residues: 15840 helix: 1.66 (0.07), residues: 5340 sheet: -0.06 (0.07), residues: 4680 loop : -0.56 (0.07), residues: 5820 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP V 101 HIS 0.003 0.001 HIS n 194 PHE 0.007 0.001 PHE a 27 TYR 0.009 0.001 TYR P 189 ARG 0.009 0.000 ARG X 192 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31680 Ramachandran restraints generated. 15840 Oldfield, 0 Emsley, 15840 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31680 Ramachandran restraints generated. 15840 Oldfield, 0 Emsley, 15840 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1824 residues out of total 12720 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 276 poor density : 1548 time to evaluate : 9.810 Fit side-chains REVERT: A 24 ARG cc_start: 0.8010 (OUTLIER) cc_final: 0.7032 (mtt90) REVERT: B 192 ARG cc_start: 0.7802 (OUTLIER) cc_final: 0.7321 (mtp-110) REVERT: D 244 GLU cc_start: 0.7353 (OUTLIER) cc_final: 0.7101 (tm-30) REVERT: E 148 ASP cc_start: 0.8002 (OUTLIER) cc_final: 0.7472 (m-30) REVERT: F 148 ASP cc_start: 0.8001 (OUTLIER) cc_final: 0.7472 (m-30) REVERT: G 24 ARG cc_start: 0.8010 (OUTLIER) cc_final: 0.7032 (mtt90) REVERT: H 192 ARG cc_start: 0.7802 (OUTLIER) cc_final: 0.7321 (mtp-110) REVERT: J 244 GLU cc_start: 0.7353 (OUTLIER) cc_final: 0.7102 (tm-30) REVERT: K 244 GLU cc_start: 0.7356 (OUTLIER) cc_final: 0.7105 (tm-30) REVERT: L 148 ASP cc_start: 0.7996 (OUTLIER) cc_final: 0.7468 (m-30) REVERT: M 24 ARG cc_start: 0.8014 (OUTLIER) cc_final: 0.7035 (mtt90) REVERT: N 192 ARG cc_start: 0.7796 (OUTLIER) cc_final: 0.7318 (mtp-110) REVERT: Q 244 GLU cc_start: 0.7356 (OUTLIER) cc_final: 0.7107 (tm-30) REVERT: R 148 ASP cc_start: 0.7996 (OUTLIER) cc_final: 0.7468 (m-30) REVERT: S 24 ARG cc_start: 0.8014 (OUTLIER) cc_final: 0.7035 (mtt90) REVERT: T 192 ARG cc_start: 0.7796 (OUTLIER) cc_final: 0.7318 (mtp-110) REVERT: U 148 ASP cc_start: 0.8001 (OUTLIER) cc_final: 0.7474 (m-30) REVERT: V 24 ARG cc_start: 0.8010 (OUTLIER) cc_final: 0.7034 (mtt90) REVERT: W 192 ARG cc_start: 0.7800 (OUTLIER) cc_final: 0.7321 (mtp-110) REVERT: Y 244 GLU cc_start: 0.7344 (OUTLIER) cc_final: 0.7092 (tm-30) REVERT: Z 24 ARG cc_start: 0.8013 (OUTLIER) cc_final: 0.7035 (mtt90) REVERT: 0 192 ARG cc_start: 0.7796 (OUTLIER) cc_final: 0.7318 (mtp-110) REVERT: 2 244 GLU cc_start: 0.7356 (OUTLIER) cc_final: 0.7106 (tm-30) REVERT: 3 148 ASP cc_start: 0.7997 (OUTLIER) cc_final: 0.7468 (m-30) REVERT: 5 244 GLU cc_start: 0.7353 (OUTLIER) cc_final: 0.7101 (tm-30) REVERT: 6 148 ASP cc_start: 0.8002 (OUTLIER) cc_final: 0.7472 (m-30) REVERT: 7 24 ARG cc_start: 0.8010 (OUTLIER) cc_final: 0.7032 (mtt90) REVERT: 8 192 ARG cc_start: 0.7802 (OUTLIER) cc_final: 0.7321 (mtp-110) REVERT: 9 244 GLU cc_start: 0.7348 (OUTLIER) cc_final: 0.7111 (tm-30) REVERT: a 148 ASP cc_start: 0.7996 (OUTLIER) cc_final: 0.7468 (m-30) REVERT: b 24 ARG cc_start: 0.8008 (OUTLIER) cc_final: 0.7030 (mtt90) REVERT: c 192 ARG cc_start: 0.7800 (OUTLIER) cc_final: 0.7318 (mtp-110) REVERT: f 244 GLU cc_start: 0.7348 (OUTLIER) cc_final: 0.7111 (tm-30) REVERT: g 148 ASP cc_start: 0.7997 (OUTLIER) cc_final: 0.7468 (m-30) REVERT: h 24 ARG cc_start: 0.8008 (OUTLIER) cc_final: 0.7030 (mtt90) REVERT: i 192 ARG cc_start: 0.7800 (OUTLIER) cc_final: 0.7318 (mtp-110) REVERT: j 244 GLU cc_start: 0.7344 (OUTLIER) cc_final: 0.7090 (tm-30) REVERT: k 148 ASP cc_start: 0.8000 (OUTLIER) cc_final: 0.7474 (m-30) REVERT: l 24 ARG cc_start: 0.8010 (OUTLIER) cc_final: 0.7034 (mtt90) REVERT: m 192 ARG cc_start: 0.7800 (OUTLIER) cc_final: 0.7321 (mtp-110) REVERT: o 148 ASP cc_start: 0.7997 (OUTLIER) cc_final: 0.7468 (m-30) REVERT: p 24 ARG cc_start: 0.8008 (OUTLIER) cc_final: 0.7030 (mtt90) REVERT: q 192 ARG cc_start: 0.7800 (OUTLIER) cc_final: 0.7318 (mtp-110) REVERT: s 244 GLU cc_start: 0.7348 (OUTLIER) cc_final: 0.7111 (tm-30) REVERT: t 24 ARG cc_start: 0.8010 (OUTLIER) cc_final: 0.7034 (mtt90) REVERT: u 192 ARG cc_start: 0.7800 (OUTLIER) cc_final: 0.7321 (mtp-110) REVERT: w 244 GLU cc_start: 0.7344 (OUTLIER) cc_final: 0.7091 (tm-30) REVERT: x 148 ASP cc_start: 0.8001 (OUTLIER) cc_final: 0.7474 (m-30) outliers start: 276 outliers final: 120 residues processed: 1728 average time/residue: 2.2834 time to fit residues: 5248.5175 Evaluate side-chains 1680 residues out of total 12720 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 168 poor density : 1512 time to evaluate : 9.815 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 24 ARG Chi-restraints excluded: chain A residue 104 VAL Chi-restraints excluded: chain A residue 124 ASP Chi-restraints excluded: chain B residue 104 VAL Chi-restraints excluded: chain B residue 124 ASP Chi-restraints excluded: chain B residue 192 ARG Chi-restraints excluded: chain C residue 31 ILE Chi-restraints excluded: chain C residue 104 VAL Chi-restraints excluded: chain D residue 31 ILE Chi-restraints excluded: chain D residue 104 VAL Chi-restraints excluded: chain D residue 244 GLU Chi-restraints excluded: chain E residue 31 ILE Chi-restraints excluded: chain E residue 104 VAL Chi-restraints excluded: chain E residue 148 ASP Chi-restraints excluded: chain F residue 31 ILE Chi-restraints excluded: chain F residue 104 VAL Chi-restraints excluded: chain F residue 148 ASP Chi-restraints excluded: chain G residue 24 ARG Chi-restraints excluded: chain G residue 104 VAL Chi-restraints excluded: chain G residue 124 ASP Chi-restraints excluded: chain H residue 104 VAL Chi-restraints excluded: chain H residue 124 ASP Chi-restraints excluded: chain H residue 192 ARG Chi-restraints excluded: chain I residue 31 ILE Chi-restraints excluded: chain I residue 104 VAL Chi-restraints excluded: chain J residue 31 ILE Chi-restraints excluded: chain J residue 104 VAL Chi-restraints excluded: chain J residue 244 GLU Chi-restraints excluded: chain K residue 31 ILE Chi-restraints excluded: chain K residue 104 VAL Chi-restraints excluded: chain K residue 244 GLU Chi-restraints excluded: chain L residue 31 ILE Chi-restraints excluded: chain L residue 104 VAL Chi-restraints excluded: chain L residue 148 ASP Chi-restraints excluded: chain M residue 24 ARG Chi-restraints excluded: chain M residue 104 VAL Chi-restraints excluded: chain M residue 124 ASP Chi-restraints excluded: chain N residue 104 VAL Chi-restraints excluded: chain N residue 124 ASP Chi-restraints excluded: chain N residue 192 ARG Chi-restraints excluded: chain O residue 31 ILE Chi-restraints excluded: chain O residue 104 VAL Chi-restraints excluded: chain P residue 31 ILE Chi-restraints excluded: chain P residue 104 VAL Chi-restraints excluded: chain Q residue 31 ILE Chi-restraints excluded: chain Q residue 104 VAL Chi-restraints excluded: chain Q residue 244 GLU Chi-restraints excluded: chain R residue 31 ILE Chi-restraints excluded: chain R residue 104 VAL Chi-restraints excluded: chain R residue 148 ASP Chi-restraints excluded: chain S residue 24 ARG Chi-restraints excluded: chain S residue 104 VAL Chi-restraints excluded: chain S residue 124 ASP Chi-restraints excluded: chain T residue 104 VAL Chi-restraints excluded: chain T residue 124 ASP Chi-restraints excluded: chain T residue 192 ARG Chi-restraints excluded: chain U residue 31 ILE Chi-restraints excluded: chain U residue 104 VAL Chi-restraints excluded: chain U residue 148 ASP Chi-restraints excluded: chain V residue 24 ARG Chi-restraints excluded: chain V residue 104 VAL Chi-restraints excluded: chain V residue 124 ASP Chi-restraints excluded: chain W residue 104 VAL Chi-restraints excluded: chain W residue 124 ASP Chi-restraints excluded: chain W residue 192 ARG Chi-restraints excluded: chain X residue 31 ILE Chi-restraints excluded: chain X residue 104 VAL Chi-restraints excluded: chain Y residue 31 ILE Chi-restraints excluded: chain Y residue 104 VAL Chi-restraints excluded: chain Y residue 244 GLU Chi-restraints excluded: chain Z residue 24 ARG Chi-restraints excluded: chain Z residue 104 VAL Chi-restraints excluded: chain Z residue 124 ASP Chi-restraints excluded: chain 0 residue 104 VAL Chi-restraints excluded: chain 0 residue 124 ASP Chi-restraints excluded: chain 0 residue 192 ARG Chi-restraints excluded: chain 1 residue 31 ILE Chi-restraints excluded: chain 1 residue 104 VAL Chi-restraints excluded: chain 2 residue 31 ILE Chi-restraints excluded: chain 2 residue 104 VAL Chi-restraints excluded: chain 2 residue 244 GLU Chi-restraints excluded: chain 3 residue 31 ILE Chi-restraints excluded: chain 3 residue 104 VAL Chi-restraints excluded: chain 3 residue 148 ASP Chi-restraints excluded: chain 4 residue 31 ILE Chi-restraints excluded: chain 4 residue 104 VAL Chi-restraints excluded: chain 5 residue 31 ILE Chi-restraints excluded: chain 5 residue 104 VAL Chi-restraints excluded: chain 5 residue 244 GLU Chi-restraints excluded: chain 6 residue 31 ILE Chi-restraints excluded: chain 6 residue 104 VAL Chi-restraints excluded: chain 6 residue 148 ASP Chi-restraints excluded: chain 7 residue 24 ARG Chi-restraints excluded: chain 7 residue 104 VAL Chi-restraints excluded: chain 7 residue 124 ASP Chi-restraints excluded: chain 8 residue 104 VAL Chi-restraints excluded: chain 8 residue 124 ASP Chi-restraints excluded: chain 8 residue 192 ARG Chi-restraints excluded: chain 9 residue 31 ILE Chi-restraints excluded: chain 9 residue 104 VAL Chi-restraints excluded: chain 9 residue 244 GLU Chi-restraints excluded: chain a residue 31 ILE Chi-restraints excluded: chain a residue 104 VAL Chi-restraints excluded: chain a residue 148 ASP Chi-restraints excluded: chain b residue 24 ARG Chi-restraints excluded: chain b residue 104 VAL Chi-restraints excluded: chain b residue 124 ASP Chi-restraints excluded: chain c residue 104 VAL Chi-restraints excluded: chain c residue 124 ASP Chi-restraints excluded: chain c residue 192 ARG Chi-restraints excluded: chain d residue 31 ILE Chi-restraints excluded: chain d residue 104 VAL Chi-restraints excluded: chain e residue 31 ILE Chi-restraints excluded: chain e residue 104 VAL Chi-restraints excluded: chain f residue 31 ILE Chi-restraints excluded: chain f residue 104 VAL Chi-restraints excluded: chain f residue 244 GLU Chi-restraints excluded: chain g residue 31 ILE Chi-restraints excluded: chain g residue 104 VAL Chi-restraints excluded: chain g residue 148 ASP Chi-restraints excluded: chain h residue 24 ARG Chi-restraints excluded: chain h residue 104 VAL Chi-restraints excluded: chain h residue 124 ASP Chi-restraints excluded: chain i residue 104 VAL Chi-restraints excluded: chain i residue 124 ASP Chi-restraints excluded: chain i residue 192 ARG Chi-restraints excluded: chain j residue 31 ILE Chi-restraints excluded: chain j residue 104 VAL Chi-restraints excluded: chain j residue 244 GLU Chi-restraints excluded: chain k residue 31 ILE Chi-restraints excluded: chain k residue 104 VAL Chi-restraints excluded: chain k residue 148 ASP Chi-restraints excluded: chain l residue 24 ARG Chi-restraints excluded: chain l residue 104 VAL Chi-restraints excluded: chain l residue 124 ASP Chi-restraints excluded: chain m residue 104 VAL Chi-restraints excluded: chain m residue 124 ASP Chi-restraints excluded: chain m residue 192 ARG Chi-restraints excluded: chain n residue 31 ILE Chi-restraints excluded: chain n residue 104 VAL Chi-restraints excluded: chain o residue 31 ILE Chi-restraints excluded: chain o residue 104 VAL Chi-restraints excluded: chain o residue 148 ASP Chi-restraints excluded: chain p residue 24 ARG Chi-restraints excluded: chain p residue 104 VAL Chi-restraints excluded: chain p residue 124 ASP Chi-restraints excluded: chain q residue 104 VAL Chi-restraints excluded: chain q residue 124 ASP Chi-restraints excluded: chain q residue 192 ARG Chi-restraints excluded: chain r residue 31 ILE Chi-restraints excluded: chain r residue 104 VAL Chi-restraints excluded: chain s residue 31 ILE Chi-restraints excluded: chain s residue 104 VAL Chi-restraints excluded: chain s residue 244 GLU Chi-restraints excluded: chain t residue 24 ARG Chi-restraints excluded: chain t residue 104 VAL Chi-restraints excluded: chain t residue 124 ASP Chi-restraints excluded: chain u residue 104 VAL Chi-restraints excluded: chain u residue 124 ASP Chi-restraints excluded: chain u residue 192 ARG Chi-restraints excluded: chain v residue 31 ILE Chi-restraints excluded: chain v residue 104 VAL Chi-restraints excluded: chain w residue 31 ILE Chi-restraints excluded: chain w residue 104 VAL Chi-restraints excluded: chain w residue 244 GLU Chi-restraints excluded: chain x residue 31 ILE Chi-restraints excluded: chain x residue 104 VAL Chi-restraints excluded: chain x residue 148 ASP Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1255 optimal weight: 5.9990 chunk 855 optimal weight: 1.9990 chunk 21 optimal weight: 10.0000 chunk 1122 optimal weight: 6.9990 chunk 622 optimal weight: 8.9990 chunk 1286 optimal weight: 0.0370 chunk 1042 optimal weight: 10.0000 chunk 1 optimal weight: 4.9990 chunk 769 optimal weight: 1.9990 chunk 1353 optimal weight: 3.9990 chunk 380 optimal weight: 5.9990 overall best weight: 2.6066 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 155 GLN ** B 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 155 GLN ** C 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 198 GLN ** D 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 198 GLN ** E 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 121 HIS G 155 GLN ** H 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 155 GLN ** I 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 198 GLN ** J 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 198 GLN ** K 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 198 GLN ** L 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 121 HIS M 155 GLN ** N 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 155 GLN ** O 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 198 GLN ** P 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 198 GLN ** Q 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 198 GLN ** R 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 155 GLN ** T 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 155 GLN ** U 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 121 HIS V 155 GLN ** W 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 155 GLN ** X 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 198 GLN ** Y 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 198 GLN Z 121 HIS Z 155 GLN ** 0 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0 155 GLN ** 1 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1 198 GLN ** 2 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 2 198 GLN ** 3 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4 198 GLN ** 5 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5 198 GLN ** 6 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 7 121 HIS 7 155 GLN ** 8 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 155 GLN ** 9 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 9 198 GLN ** a 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 155 GLN ** c 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 155 GLN ** d 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 198 GLN ** e 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 198 GLN ** f 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 198 GLN ** g 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 155 GLN ** i 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** i 155 GLN ** j 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 198 GLN ** k 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 155 GLN ** m 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 155 GLN ** n 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 198 GLN ** o 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p 155 GLN ** q 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 155 GLN ** r 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 198 GLN ** s 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 198 GLN ** t 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 155 GLN ** u 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 155 GLN ** v 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 198 GLN ** w 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** w 198 GLN ** x 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 53 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8426 moved from start: 0.2258 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.028 123240 Z= 0.211 Angle : 0.511 5.583 168000 Z= 0.268 Chirality : 0.043 0.131 19380 Planarity : 0.004 0.042 22200 Dihedral : 5.503 55.964 17460 Min Nonbonded Distance : 2.238 Molprobity Statistics. All-atom Clashscore : 6.02 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.03 % Favored : 96.97 % Rotamer: Outliers : 1.79 % Allowed : 13.14 % Favored : 85.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.60 (0.06), residues: 15840 helix: 1.74 (0.07), residues: 5340 sheet: 0.08 (0.07), residues: 4680 loop : -0.50 (0.07), residues: 5820 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP 7 101 HIS 0.002 0.001 HIS X 194 PHE 0.007 0.001 PHE J 27 TYR 0.012 0.001 TYR K 189 ARG 0.011 0.000 ARG E 192 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31680 Ramachandran restraints generated. 15840 Oldfield, 0 Emsley, 15840 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31680 Ramachandran restraints generated. 15840 Oldfield, 0 Emsley, 15840 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1766 residues out of total 12720 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 228 poor density : 1538 time to evaluate : 9.922 Fit side-chains REVERT: B 192 ARG cc_start: 0.7935 (OUTLIER) cc_final: 0.7421 (mtp-110) REVERT: D 244 GLU cc_start: 0.7313 (OUTLIER) cc_final: 0.7075 (tm-30) REVERT: E 148 ASP cc_start: 0.7992 (OUTLIER) cc_final: 0.7413 (m-30) REVERT: F 148 ASP cc_start: 0.7991 (OUTLIER) cc_final: 0.7413 (m-30) REVERT: H 192 ARG cc_start: 0.7935 (OUTLIER) cc_final: 0.7420 (mtp-110) REVERT: J 244 GLU cc_start: 0.7313 (OUTLIER) cc_final: 0.7075 (tm-30) REVERT: K 244 GLU cc_start: 0.7312 (OUTLIER) cc_final: 0.7076 (tm-30) REVERT: L 148 ASP cc_start: 0.7986 (OUTLIER) cc_final: 0.7410 (m-30) REVERT: N 192 ARG cc_start: 0.7928 (OUTLIER) cc_final: 0.7416 (mtp-110) REVERT: Q 244 GLU cc_start: 0.7312 (OUTLIER) cc_final: 0.7076 (tm-30) REVERT: R 148 ASP cc_start: 0.7987 (OUTLIER) cc_final: 0.7410 (m-30) REVERT: T 192 ARG cc_start: 0.7928 (OUTLIER) cc_final: 0.7415 (mtp-110) REVERT: U 148 ASP cc_start: 0.7991 (OUTLIER) cc_final: 0.7415 (m-30) REVERT: W 192 ARG cc_start: 0.7932 (OUTLIER) cc_final: 0.7421 (mtp-110) REVERT: Y 244 GLU cc_start: 0.7304 (OUTLIER) cc_final: 0.7065 (tm-30) REVERT: 0 192 ARG cc_start: 0.7928 (OUTLIER) cc_final: 0.7415 (mtp-110) REVERT: 2 244 GLU cc_start: 0.7312 (OUTLIER) cc_final: 0.7078 (tm-30) REVERT: 3 148 ASP cc_start: 0.7987 (OUTLIER) cc_final: 0.7411 (m-30) REVERT: 5 244 GLU cc_start: 0.7312 (OUTLIER) cc_final: 0.7074 (tm-30) REVERT: 6 148 ASP cc_start: 0.7992 (OUTLIER) cc_final: 0.7414 (m-30) REVERT: 8 192 ARG cc_start: 0.7935 (OUTLIER) cc_final: 0.7421 (mtp-110) REVERT: 9 244 GLU cc_start: 0.7306 (OUTLIER) cc_final: 0.7085 (tm-30) REVERT: a 148 ASP cc_start: 0.7987 (OUTLIER) cc_final: 0.7412 (m-30) REVERT: c 192 ARG cc_start: 0.7934 (OUTLIER) cc_final: 0.7418 (mtp-110) REVERT: f 244 GLU cc_start: 0.7308 (OUTLIER) cc_final: 0.7086 (tm-30) REVERT: g 148 ASP cc_start: 0.7988 (OUTLIER) cc_final: 0.7412 (m-30) REVERT: i 192 ARG cc_start: 0.7934 (OUTLIER) cc_final: 0.7418 (mtp-110) REVERT: j 244 GLU cc_start: 0.7301 (OUTLIER) cc_final: 0.7063 (tm-30) REVERT: k 148 ASP cc_start: 0.7990 (OUTLIER) cc_final: 0.7414 (m-30) REVERT: m 192 ARG cc_start: 0.7933 (OUTLIER) cc_final: 0.7421 (mtp-110) REVERT: o 148 ASP cc_start: 0.7987 (OUTLIER) cc_final: 0.7412 (m-30) REVERT: q 192 ARG cc_start: 0.7933 (OUTLIER) cc_final: 0.7418 (mtp-110) REVERT: s 244 GLU cc_start: 0.7307 (OUTLIER) cc_final: 0.7085 (tm-30) REVERT: u 192 ARG cc_start: 0.7932 (OUTLIER) cc_final: 0.7421 (mtp-110) REVERT: w 244 GLU cc_start: 0.7303 (OUTLIER) cc_final: 0.7064 (tm-30) REVERT: x 148 ASP cc_start: 0.7992 (OUTLIER) cc_final: 0.7415 (m-30) outliers start: 228 outliers final: 132 residues processed: 1682 average time/residue: 2.1508 time to fit residues: 4839.9355 Evaluate side-chains 1658 residues out of total 12720 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 168 poor density : 1490 time to evaluate : 9.289 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 31 ILE Chi-restraints excluded: chain A residue 104 VAL Chi-restraints excluded: chain A residue 124 ASP Chi-restraints excluded: chain B residue 104 VAL Chi-restraints excluded: chain B residue 113 MET Chi-restraints excluded: chain B residue 124 ASP Chi-restraints excluded: chain B residue 192 ARG Chi-restraints excluded: chain C residue 104 VAL Chi-restraints excluded: chain D residue 31 ILE Chi-restraints excluded: chain D residue 104 VAL Chi-restraints excluded: chain D residue 244 GLU Chi-restraints excluded: chain E residue 31 ILE Chi-restraints excluded: chain E residue 104 VAL Chi-restraints excluded: chain E residue 148 ASP Chi-restraints excluded: chain F residue 31 ILE Chi-restraints excluded: chain F residue 104 VAL Chi-restraints excluded: chain F residue 148 ASP Chi-restraints excluded: chain G residue 31 ILE Chi-restraints excluded: chain G residue 104 VAL Chi-restraints excluded: chain G residue 124 ASP Chi-restraints excluded: chain H residue 104 VAL Chi-restraints excluded: chain H residue 113 MET Chi-restraints excluded: chain H residue 124 ASP Chi-restraints excluded: chain H residue 192 ARG Chi-restraints excluded: chain I residue 104 VAL Chi-restraints excluded: chain J residue 31 ILE Chi-restraints excluded: chain J residue 104 VAL Chi-restraints excluded: chain J residue 244 GLU Chi-restraints excluded: chain K residue 31 ILE Chi-restraints excluded: chain K residue 104 VAL Chi-restraints excluded: chain K residue 244 GLU Chi-restraints excluded: chain L residue 31 ILE Chi-restraints excluded: chain L residue 104 VAL Chi-restraints excluded: chain L residue 148 ASP Chi-restraints excluded: chain M residue 31 ILE Chi-restraints excluded: chain M residue 104 VAL Chi-restraints excluded: chain M residue 124 ASP Chi-restraints excluded: chain N residue 104 VAL Chi-restraints excluded: chain N residue 113 MET Chi-restraints excluded: chain N residue 124 ASP Chi-restraints excluded: chain N residue 192 ARG Chi-restraints excluded: chain O residue 104 VAL Chi-restraints excluded: chain P residue 104 VAL Chi-restraints excluded: chain Q residue 31 ILE Chi-restraints excluded: chain Q residue 104 VAL Chi-restraints excluded: chain Q residue 244 GLU Chi-restraints excluded: chain R residue 31 ILE Chi-restraints excluded: chain R residue 104 VAL Chi-restraints excluded: chain R residue 148 ASP Chi-restraints excluded: chain S residue 31 ILE Chi-restraints excluded: chain S residue 104 VAL Chi-restraints excluded: chain S residue 124 ASP Chi-restraints excluded: chain T residue 104 VAL Chi-restraints excluded: chain T residue 113 MET Chi-restraints excluded: chain T residue 124 ASP Chi-restraints excluded: chain T residue 192 ARG Chi-restraints excluded: chain U residue 31 ILE Chi-restraints excluded: chain U residue 104 VAL Chi-restraints excluded: chain U residue 148 ASP Chi-restraints excluded: chain V residue 31 ILE Chi-restraints excluded: chain V residue 104 VAL Chi-restraints excluded: chain V residue 124 ASP Chi-restraints excluded: chain W residue 104 VAL Chi-restraints excluded: chain W residue 113 MET Chi-restraints excluded: chain W residue 124 ASP Chi-restraints excluded: chain W residue 192 ARG Chi-restraints excluded: chain X residue 104 VAL Chi-restraints excluded: chain Y residue 31 ILE Chi-restraints excluded: chain Y residue 104 VAL Chi-restraints excluded: chain Y residue 244 GLU Chi-restraints excluded: chain Z residue 31 ILE Chi-restraints excluded: chain Z residue 104 VAL Chi-restraints excluded: chain Z residue 124 ASP Chi-restraints excluded: chain 0 residue 104 VAL Chi-restraints excluded: chain 0 residue 113 MET Chi-restraints excluded: chain 0 residue 124 ASP Chi-restraints excluded: chain 0 residue 192 ARG Chi-restraints excluded: chain 1 residue 104 VAL Chi-restraints excluded: chain 2 residue 31 ILE Chi-restraints excluded: chain 2 residue 104 VAL Chi-restraints excluded: chain 2 residue 244 GLU Chi-restraints excluded: chain 3 residue 31 ILE Chi-restraints excluded: chain 3 residue 104 VAL Chi-restraints excluded: chain 3 residue 148 ASP Chi-restraints excluded: chain 4 residue 104 VAL Chi-restraints excluded: chain 5 residue 31 ILE Chi-restraints excluded: chain 5 residue 104 VAL Chi-restraints excluded: chain 5 residue 244 GLU Chi-restraints excluded: chain 6 residue 31 ILE Chi-restraints excluded: chain 6 residue 104 VAL Chi-restraints excluded: chain 6 residue 148 ASP Chi-restraints excluded: chain 7 residue 31 ILE Chi-restraints excluded: chain 7 residue 104 VAL Chi-restraints excluded: chain 7 residue 124 ASP Chi-restraints excluded: chain 8 residue 104 VAL Chi-restraints excluded: chain 8 residue 113 MET Chi-restraints excluded: chain 8 residue 124 ASP Chi-restraints excluded: chain 8 residue 192 ARG Chi-restraints excluded: chain 9 residue 31 ILE Chi-restraints excluded: chain 9 residue 104 VAL Chi-restraints excluded: chain 9 residue 244 GLU Chi-restraints excluded: chain a residue 31 ILE Chi-restraints excluded: chain a residue 104 VAL Chi-restraints excluded: chain a residue 148 ASP Chi-restraints excluded: chain b residue 31 ILE Chi-restraints excluded: chain b residue 104 VAL Chi-restraints excluded: chain b residue 124 ASP Chi-restraints excluded: chain c residue 104 VAL Chi-restraints excluded: chain c residue 113 MET Chi-restraints excluded: chain c residue 124 ASP Chi-restraints excluded: chain c residue 192 ARG Chi-restraints excluded: chain d residue 104 VAL Chi-restraints excluded: chain e residue 104 VAL Chi-restraints excluded: chain f residue 31 ILE Chi-restraints excluded: chain f residue 104 VAL Chi-restraints excluded: chain f residue 244 GLU Chi-restraints excluded: chain g residue 31 ILE Chi-restraints excluded: chain g residue 104 VAL Chi-restraints excluded: chain g residue 148 ASP Chi-restraints excluded: chain h residue 31 ILE Chi-restraints excluded: chain h residue 104 VAL Chi-restraints excluded: chain h residue 124 ASP Chi-restraints excluded: chain i residue 104 VAL Chi-restraints excluded: chain i residue 113 MET Chi-restraints excluded: chain i residue 124 ASP Chi-restraints excluded: chain i residue 192 ARG Chi-restraints excluded: chain j residue 31 ILE Chi-restraints excluded: chain j residue 104 VAL Chi-restraints excluded: chain j residue 244 GLU Chi-restraints excluded: chain k residue 31 ILE Chi-restraints excluded: chain k residue 104 VAL Chi-restraints excluded: chain k residue 148 ASP Chi-restraints excluded: chain l residue 31 ILE Chi-restraints excluded: chain l residue 104 VAL Chi-restraints excluded: chain l residue 124 ASP Chi-restraints excluded: chain m residue 104 VAL Chi-restraints excluded: chain m residue 113 MET Chi-restraints excluded: chain m residue 124 ASP Chi-restraints excluded: chain m residue 192 ARG Chi-restraints excluded: chain n residue 104 VAL Chi-restraints excluded: chain o residue 31 ILE Chi-restraints excluded: chain o residue 104 VAL Chi-restraints excluded: chain o residue 148 ASP Chi-restraints excluded: chain p residue 31 ILE Chi-restraints excluded: chain p residue 104 VAL Chi-restraints excluded: chain p residue 124 ASP Chi-restraints excluded: chain q residue 104 VAL Chi-restraints excluded: chain q residue 113 MET Chi-restraints excluded: chain q residue 124 ASP Chi-restraints excluded: chain q residue 192 ARG Chi-restraints excluded: chain r residue 104 VAL Chi-restraints excluded: chain s residue 31 ILE Chi-restraints excluded: chain s residue 104 VAL Chi-restraints excluded: chain s residue 244 GLU Chi-restraints excluded: chain t residue 31 ILE Chi-restraints excluded: chain t residue 104 VAL Chi-restraints excluded: chain t residue 124 ASP Chi-restraints excluded: chain u residue 104 VAL Chi-restraints excluded: chain u residue 113 MET Chi-restraints excluded: chain u residue 124 ASP Chi-restraints excluded: chain u residue 192 ARG Chi-restraints excluded: chain v residue 104 VAL Chi-restraints excluded: chain w residue 31 ILE Chi-restraints excluded: chain w residue 104 VAL Chi-restraints excluded: chain w residue 244 GLU Chi-restraints excluded: chain x residue 31 ILE Chi-restraints excluded: chain x residue 104 VAL Chi-restraints excluded: chain x residue 148 ASP Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 507 optimal weight: 0.9990 chunk 1357 optimal weight: 7.9990 chunk 298 optimal weight: 9.9990 chunk 885 optimal weight: 1.9990 chunk 372 optimal weight: 5.9990 chunk 1509 optimal weight: 0.9990 chunk 1252 optimal weight: 0.0000 chunk 698 optimal weight: 9.9990 chunk 125 optimal weight: 10.0000 chunk 499 optimal weight: 10.0000 chunk 792 optimal weight: 10.0000 overall best weight: 1.9992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 155 GLN ** B 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 155 GLN ** C 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 198 GLN ** D 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 198 GLN ** E 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 155 GLN ** H 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 155 GLN ** I 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 198 GLN ** J 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 198 GLN ** K 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 198 GLN ** L 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 155 GLN ** N 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 155 GLN ** O 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 198 GLN ** P 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 198 GLN ** Q 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 198 GLN ** R 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 155 GLN ** T 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 155 GLN ** U 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 155 GLN ** W 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 155 GLN ** X 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 198 GLN ** Y 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 198 GLN Z 155 GLN ** 0 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0 155 GLN ** 1 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1 198 GLN ** 2 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 2 198 GLN ** 3 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4 198 GLN ** 5 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5 198 GLN ** 6 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 7 155 GLN ** 8 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 155 GLN ** 9 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 9 198 GLN ** a 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 155 GLN ** c 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 155 GLN ** d 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 198 GLN ** e 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 198 GLN ** f 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 198 GLN ** g 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 155 GLN ** i 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** i 155 GLN ** j 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 198 GLN ** k 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 155 GLN ** m 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 155 GLN ** n 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 198 GLN ** o 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p 155 GLN ** q 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 155 GLN ** r 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 198 GLN ** s 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 198 GLN ** t 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 155 GLN ** u 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 155 GLN ** v 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 198 GLN ** w 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** w 198 GLN ** x 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 48 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8410 moved from start: 0.2375 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.024 123240 Z= 0.176 Angle : 0.487 5.326 168000 Z= 0.255 Chirality : 0.042 0.131 19380 Planarity : 0.004 0.042 22200 Dihedral : 5.380 56.109 17460 Min Nonbonded Distance : 2.258 Molprobity Statistics. All-atom Clashscore : 5.97 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.63 % Favored : 97.37 % Rotamer: Outliers : 1.79 % Allowed : 13.11 % Favored : 85.09 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.69 (0.06), residues: 15840 helix: 1.82 (0.07), residues: 5340 sheet: -0.07 (0.07), residues: 4980 loop : -0.25 (0.08), residues: 5520 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP c 16 HIS 0.002 0.001 HIS H 194 PHE 0.007 0.001 PHE f 27 TYR 0.008 0.001 TYR n 189 ARG 0.007 0.000 ARG n 192 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31680 Ramachandran restraints generated. 15840 Oldfield, 0 Emsley, 15840 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31680 Ramachandran restraints generated. 15840 Oldfield, 0 Emsley, 15840 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1721 residues out of total 12720 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 228 poor density : 1493 time to evaluate : 9.934 Fit side-chains REVERT: B 192 ARG cc_start: 0.7802 (OUTLIER) cc_final: 0.7304 (mtp-110) REVERT: D 244 GLU cc_start: 0.7239 (OUTLIER) cc_final: 0.7011 (tm-30) REVERT: E 148 ASP cc_start: 0.7918 (OUTLIER) cc_final: 0.7359 (m-30) REVERT: F 148 ASP cc_start: 0.7917 (OUTLIER) cc_final: 0.7359 (m-30) REVERT: H 192 ARG cc_start: 0.7829 (OUTLIER) cc_final: 0.7329 (mtp-110) REVERT: J 244 GLU cc_start: 0.7239 (OUTLIER) cc_final: 0.7012 (tm-30) REVERT: K 244 GLU cc_start: 0.7238 (OUTLIER) cc_final: 0.7009 (tm-30) REVERT: L 148 ASP cc_start: 0.7913 (OUTLIER) cc_final: 0.7353 (m-30) REVERT: N 192 ARG cc_start: 0.7797 (OUTLIER) cc_final: 0.7299 (mtp-110) REVERT: Q 244 GLU cc_start: 0.7239 (OUTLIER) cc_final: 0.7011 (tm-30) REVERT: R 148 ASP cc_start: 0.7915 (OUTLIER) cc_final: 0.7353 (m-30) REVERT: T 192 ARG cc_start: 0.7797 (OUTLIER) cc_final: 0.7301 (mtp-110) REVERT: U 148 ASP cc_start: 0.7917 (OUTLIER) cc_final: 0.7360 (m-30) REVERT: W 192 ARG cc_start: 0.7801 (OUTLIER) cc_final: 0.7306 (mtp-110) REVERT: Y 244 GLU cc_start: 0.7217 (OUTLIER) cc_final: 0.6990 (tm-30) REVERT: 0 192 ARG cc_start: 0.7797 (OUTLIER) cc_final: 0.7299 (mtp-110) REVERT: 2 244 GLU cc_start: 0.7239 (OUTLIER) cc_final: 0.7011 (tm-30) REVERT: 3 148 ASP cc_start: 0.7916 (OUTLIER) cc_final: 0.7354 (m-30) REVERT: 5 244 GLU cc_start: 0.7239 (OUTLIER) cc_final: 0.7011 (tm-30) REVERT: 6 148 ASP cc_start: 0.7918 (OUTLIER) cc_final: 0.7359 (m-30) REVERT: 8 192 ARG cc_start: 0.7802 (OUTLIER) cc_final: 0.7306 (mtp-110) REVERT: 9 244 GLU cc_start: 0.7231 (OUTLIER) cc_final: 0.7019 (tm-30) REVERT: a 148 ASP cc_start: 0.7914 (OUTLIER) cc_final: 0.7354 (m-30) REVERT: c 192 ARG cc_start: 0.7799 (OUTLIER) cc_final: 0.7301 (mtp-110) REVERT: f 244 GLU cc_start: 0.7231 (OUTLIER) cc_final: 0.7018 (tm-30) REVERT: g 148 ASP cc_start: 0.7915 (OUTLIER) cc_final: 0.7353 (m-30) REVERT: i 192 ARG cc_start: 0.7799 (OUTLIER) cc_final: 0.7302 (mtp-110) REVERT: j 244 GLU cc_start: 0.7215 (OUTLIER) cc_final: 0.6990 (tm-30) REVERT: k 148 ASP cc_start: 0.7916 (OUTLIER) cc_final: 0.7360 (m-30) REVERT: m 192 ARG cc_start: 0.7802 (OUTLIER) cc_final: 0.7306 (mtp-110) REVERT: o 148 ASP cc_start: 0.7914 (OUTLIER) cc_final: 0.7354 (m-30) REVERT: q 192 ARG cc_start: 0.7799 (OUTLIER) cc_final: 0.7301 (mtp-110) REVERT: s 244 GLU cc_start: 0.7231 (OUTLIER) cc_final: 0.7020 (tm-30) REVERT: u 192 ARG cc_start: 0.7801 (OUTLIER) cc_final: 0.7307 (mtp-110) REVERT: w 244 GLU cc_start: 0.7215 (OUTLIER) cc_final: 0.6989 (tm-30) REVERT: x 148 ASP cc_start: 0.7917 (OUTLIER) cc_final: 0.7360 (m-30) outliers start: 228 outliers final: 146 residues processed: 1649 average time/residue: 2.0984 time to fit residues: 4640.0374 Evaluate side-chains 1656 residues out of total 12720 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 182 poor density : 1474 time to evaluate : 9.849 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 104 VAL Chi-restraints excluded: chain A residue 124 ASP Chi-restraints excluded: chain A residue 249 GLU Chi-restraints excluded: chain B residue 104 VAL Chi-restraints excluded: chain B residue 113 MET Chi-restraints excluded: chain B residue 192 ARG Chi-restraints excluded: chain C residue 31 ILE Chi-restraints excluded: chain C residue 104 VAL Chi-restraints excluded: chain D residue 31 ILE Chi-restraints excluded: chain D residue 104 VAL Chi-restraints excluded: chain D residue 244 GLU Chi-restraints excluded: chain E residue 31 ILE Chi-restraints excluded: chain E residue 104 VAL Chi-restraints excluded: chain E residue 124 ASP Chi-restraints excluded: chain E residue 148 ASP Chi-restraints excluded: chain F residue 31 ILE Chi-restraints excluded: chain F residue 104 VAL Chi-restraints excluded: chain F residue 124 ASP Chi-restraints excluded: chain F residue 148 ASP Chi-restraints excluded: chain G residue 31 ILE Chi-restraints excluded: chain G residue 104 VAL Chi-restraints excluded: chain G residue 124 ASP Chi-restraints excluded: chain G residue 249 GLU Chi-restraints excluded: chain H residue 104 VAL Chi-restraints excluded: chain H residue 113 MET Chi-restraints excluded: chain H residue 192 ARG Chi-restraints excluded: chain I residue 31 ILE Chi-restraints excluded: chain I residue 104 VAL Chi-restraints excluded: chain J residue 31 ILE Chi-restraints excluded: chain J residue 104 VAL Chi-restraints excluded: chain J residue 244 GLU Chi-restraints excluded: chain K residue 31 ILE Chi-restraints excluded: chain K residue 104 VAL Chi-restraints excluded: chain K residue 244 GLU Chi-restraints excluded: chain L residue 31 ILE Chi-restraints excluded: chain L residue 104 VAL Chi-restraints excluded: chain L residue 124 ASP Chi-restraints excluded: chain L residue 148 ASP Chi-restraints excluded: chain M residue 104 VAL Chi-restraints excluded: chain M residue 124 ASP Chi-restraints excluded: chain M residue 249 GLU Chi-restraints excluded: chain N residue 104 VAL Chi-restraints excluded: chain N residue 113 MET Chi-restraints excluded: chain N residue 192 ARG Chi-restraints excluded: chain O residue 31 ILE Chi-restraints excluded: chain O residue 104 VAL Chi-restraints excluded: chain P residue 31 ILE Chi-restraints excluded: chain P residue 104 VAL Chi-restraints excluded: chain Q residue 31 ILE Chi-restraints excluded: chain Q residue 104 VAL Chi-restraints excluded: chain Q residue 244 GLU Chi-restraints excluded: chain R residue 31 ILE Chi-restraints excluded: chain R residue 104 VAL Chi-restraints excluded: chain R residue 124 ASP Chi-restraints excluded: chain R residue 148 ASP Chi-restraints excluded: chain S residue 104 VAL Chi-restraints excluded: chain S residue 124 ASP Chi-restraints excluded: chain S residue 249 GLU Chi-restraints excluded: chain T residue 104 VAL Chi-restraints excluded: chain T residue 113 MET Chi-restraints excluded: chain T residue 192 ARG Chi-restraints excluded: chain U residue 31 ILE Chi-restraints excluded: chain U residue 104 VAL Chi-restraints excluded: chain U residue 124 ASP Chi-restraints excluded: chain U residue 148 ASP Chi-restraints excluded: chain V residue 104 VAL Chi-restraints excluded: chain V residue 124 ASP Chi-restraints excluded: chain V residue 249 GLU Chi-restraints excluded: chain W residue 104 VAL Chi-restraints excluded: chain W residue 113 MET Chi-restraints excluded: chain W residue 192 ARG Chi-restraints excluded: chain X residue 31 ILE Chi-restraints excluded: chain X residue 104 VAL Chi-restraints excluded: chain Y residue 31 ILE Chi-restraints excluded: chain Y residue 104 VAL Chi-restraints excluded: chain Y residue 244 GLU Chi-restraints excluded: chain Z residue 104 VAL Chi-restraints excluded: chain Z residue 124 ASP Chi-restraints excluded: chain Z residue 249 GLU Chi-restraints excluded: chain 0 residue 104 VAL Chi-restraints excluded: chain 0 residue 113 MET Chi-restraints excluded: chain 0 residue 192 ARG Chi-restraints excluded: chain 1 residue 31 ILE Chi-restraints excluded: chain 1 residue 104 VAL Chi-restraints excluded: chain 2 residue 31 ILE Chi-restraints excluded: chain 2 residue 104 VAL Chi-restraints excluded: chain 2 residue 244 GLU Chi-restraints excluded: chain 3 residue 31 ILE Chi-restraints excluded: chain 3 residue 104 VAL Chi-restraints excluded: chain 3 residue 124 ASP Chi-restraints excluded: chain 3 residue 148 ASP Chi-restraints excluded: chain 4 residue 31 ILE Chi-restraints excluded: chain 4 residue 104 VAL Chi-restraints excluded: chain 5 residue 31 ILE Chi-restraints excluded: chain 5 residue 104 VAL Chi-restraints excluded: chain 5 residue 244 GLU Chi-restraints excluded: chain 6 residue 31 ILE Chi-restraints excluded: chain 6 residue 104 VAL Chi-restraints excluded: chain 6 residue 124 ASP Chi-restraints excluded: chain 6 residue 148 ASP Chi-restraints excluded: chain 7 residue 104 VAL Chi-restraints excluded: chain 7 residue 124 ASP Chi-restraints excluded: chain 7 residue 249 GLU Chi-restraints excluded: chain 8 residue 104 VAL Chi-restraints excluded: chain 8 residue 113 MET Chi-restraints excluded: chain 8 residue 192 ARG Chi-restraints excluded: chain 9 residue 31 ILE Chi-restraints excluded: chain 9 residue 104 VAL Chi-restraints excluded: chain 9 residue 244 GLU Chi-restraints excluded: chain a residue 31 ILE Chi-restraints excluded: chain a residue 104 VAL Chi-restraints excluded: chain a residue 124 ASP Chi-restraints excluded: chain a residue 148 ASP Chi-restraints excluded: chain b residue 104 VAL Chi-restraints excluded: chain b residue 124 ASP Chi-restraints excluded: chain b residue 249 GLU Chi-restraints excluded: chain c residue 104 VAL Chi-restraints excluded: chain c residue 113 MET Chi-restraints excluded: chain c residue 192 ARG Chi-restraints excluded: chain d residue 31 ILE Chi-restraints excluded: chain d residue 104 VAL Chi-restraints excluded: chain e residue 31 ILE Chi-restraints excluded: chain e residue 104 VAL Chi-restraints excluded: chain f residue 31 ILE Chi-restraints excluded: chain f residue 104 VAL Chi-restraints excluded: chain f residue 244 GLU Chi-restraints excluded: chain g residue 31 ILE Chi-restraints excluded: chain g residue 104 VAL Chi-restraints excluded: chain g residue 124 ASP Chi-restraints excluded: chain g residue 148 ASP Chi-restraints excluded: chain h residue 104 VAL Chi-restraints excluded: chain h residue 124 ASP Chi-restraints excluded: chain h residue 249 GLU Chi-restraints excluded: chain i residue 104 VAL Chi-restraints excluded: chain i residue 113 MET Chi-restraints excluded: chain i residue 192 ARG Chi-restraints excluded: chain j residue 31 ILE Chi-restraints excluded: chain j residue 104 VAL Chi-restraints excluded: chain j residue 244 GLU Chi-restraints excluded: chain k residue 31 ILE Chi-restraints excluded: chain k residue 104 VAL Chi-restraints excluded: chain k residue 124 ASP Chi-restraints excluded: chain k residue 148 ASP Chi-restraints excluded: chain l residue 104 VAL Chi-restraints excluded: chain l residue 124 ASP Chi-restraints excluded: chain l residue 249 GLU Chi-restraints excluded: chain m residue 104 VAL Chi-restraints excluded: chain m residue 113 MET Chi-restraints excluded: chain m residue 192 ARG Chi-restraints excluded: chain n residue 31 ILE Chi-restraints excluded: chain n residue 104 VAL Chi-restraints excluded: chain o residue 31 ILE Chi-restraints excluded: chain o residue 104 VAL Chi-restraints excluded: chain o residue 124 ASP Chi-restraints excluded: chain o residue 148 ASP Chi-restraints excluded: chain p residue 104 VAL Chi-restraints excluded: chain p residue 124 ASP Chi-restraints excluded: chain p residue 249 GLU Chi-restraints excluded: chain q residue 104 VAL Chi-restraints excluded: chain q residue 113 MET Chi-restraints excluded: chain q residue 192 ARG Chi-restraints excluded: chain r residue 31 ILE Chi-restraints excluded: chain r residue 104 VAL Chi-restraints excluded: chain s residue 31 ILE Chi-restraints excluded: chain s residue 104 VAL Chi-restraints excluded: chain s residue 244 GLU Chi-restraints excluded: chain t residue 31 ILE Chi-restraints excluded: chain t residue 104 VAL Chi-restraints excluded: chain t residue 124 ASP Chi-restraints excluded: chain t residue 249 GLU Chi-restraints excluded: chain u residue 104 VAL Chi-restraints excluded: chain u residue 113 MET Chi-restraints excluded: chain u residue 192 ARG Chi-restraints excluded: chain v residue 31 ILE Chi-restraints excluded: chain v residue 104 VAL Chi-restraints excluded: chain w residue 31 ILE Chi-restraints excluded: chain w residue 104 VAL Chi-restraints excluded: chain w residue 244 GLU Chi-restraints excluded: chain x residue 31 ILE Chi-restraints excluded: chain x residue 104 VAL Chi-restraints excluded: chain x residue 124 ASP Chi-restraints excluded: chain x residue 148 ASP Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1455 optimal weight: 4.9990 chunk 170 optimal weight: 5.9990 chunk 859 optimal weight: 0.9980 chunk 1102 optimal weight: 0.5980 chunk 854 optimal weight: 8.9990 chunk 1270 optimal weight: 9.9990 chunk 842 optimal weight: 0.7980 chunk 1503 optimal weight: 4.9990 chunk 940 optimal weight: 0.0470 chunk 916 optimal weight: 5.9990 chunk 694 optimal weight: 20.0000 overall best weight: 1.4880 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 155 GLN ** B 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 155 GLN ** C 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 198 GLN ** E 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 155 GLN ** H 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 155 GLN ** I 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 198 GLN ** K 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 198 GLN ** L 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 155 GLN ** N 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 155 GLN ** O 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 198 GLN ** R 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 155 GLN ** T 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 155 GLN ** U 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 155 GLN ** W 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 155 GLN ** X 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 198 GLN Z 155 GLN ** 0 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0 155 GLN ** 1 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 2 198 GLN ** 3 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5 198 GLN ** 6 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 7 155 GLN ** 8 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 155 GLN ** 9 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 9 198 GLN ** a 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 155 GLN ** c 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 155 GLN ** d 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 198 GLN ** g 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** i 155 GLN ** j 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 198 GLN ** k 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 155 GLN ** m 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 155 GLN ** n 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p 155 GLN ** q 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 155 GLN ** r 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 198 GLN ** t 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 155 GLN ** v 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** w 198 GLN ** x 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 34 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8392 moved from start: 0.2487 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.021 123240 Z= 0.150 Angle : 0.471 5.234 168000 Z= 0.246 Chirality : 0.041 0.130 19380 Planarity : 0.004 0.045 22200 Dihedral : 5.259 56.480 17460 Min Nonbonded Distance : 2.264 Molprobity Statistics. All-atom Clashscore : 5.76 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.95 % Favored : 97.05 % Rotamer: Outliers : 2.04 % Allowed : 13.07 % Favored : 84.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.76 (0.07), residues: 15840 helix: 2.17 (0.07), residues: 4980 sheet: 0.02 (0.07), residues: 4980 loop : -0.42 (0.08), residues: 5880 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP i 16 HIS 0.002 0.001 HIS r 194 PHE 0.007 0.001 PHE J 27 TYR 0.011 0.001 TYR s 189 ARG 0.011 0.000 ARG O 192 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31680 Ramachandran restraints generated. 15840 Oldfield, 0 Emsley, 15840 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31680 Ramachandran restraints generated. 15840 Oldfield, 0 Emsley, 15840 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1765 residues out of total 12720 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 259 poor density : 1506 time to evaluate : 9.968 Fit side-chains REVERT: B 192 ARG cc_start: 0.7781 (OUTLIER) cc_final: 0.7256 (mtp-110) REVERT: D 244 GLU cc_start: 0.7252 (OUTLIER) cc_final: 0.7049 (tm-30) REVERT: E 116 ASP cc_start: 0.7601 (OUTLIER) cc_final: 0.7390 (t0) REVERT: E 148 ASP cc_start: 0.7941 (OUTLIER) cc_final: 0.7390 (m-30) REVERT: F 148 ASP cc_start: 0.7941 (OUTLIER) cc_final: 0.7390 (m-30) REVERT: H 192 ARG cc_start: 0.7778 (OUTLIER) cc_final: 0.7256 (mtp-110) REVERT: J 244 GLU cc_start: 0.7253 (OUTLIER) cc_final: 0.7049 (tm-30) REVERT: L 116 ASP cc_start: 0.7601 (OUTLIER) cc_final: 0.7395 (t0) REVERT: L 148 ASP cc_start: 0.7935 (OUTLIER) cc_final: 0.7383 (m-30) REVERT: N 192 ARG cc_start: 0.7770 (OUTLIER) cc_final: 0.7249 (mtp-110) REVERT: Q 244 GLU cc_start: 0.7252 (OUTLIER) cc_final: 0.7050 (tm-30) REVERT: R 148 ASP cc_start: 0.7936 (OUTLIER) cc_final: 0.7383 (m-30) REVERT: T 192 ARG cc_start: 0.7771 (OUTLIER) cc_final: 0.7248 (mtp-110) REVERT: U 148 ASP cc_start: 0.7937 (OUTLIER) cc_final: 0.7388 (m-30) REVERT: W 192 ARG cc_start: 0.7778 (OUTLIER) cc_final: 0.7253 (mtp-110) REVERT: Y 244 GLU cc_start: 0.7228 (OUTLIER) cc_final: 0.7026 (tm-30) REVERT: 0 192 ARG cc_start: 0.7770 (OUTLIER) cc_final: 0.7249 (mtp-110) REVERT: 2 244 GLU cc_start: 0.7253 (OUTLIER) cc_final: 0.7047 (tm-30) REVERT: 3 116 ASP cc_start: 0.7602 (OUTLIER) cc_final: 0.7395 (t0) REVERT: 3 148 ASP cc_start: 0.7937 (OUTLIER) cc_final: 0.7384 (m-30) REVERT: 5 244 GLU cc_start: 0.7252 (OUTLIER) cc_final: 0.7050 (tm-30) REVERT: 6 148 ASP cc_start: 0.7942 (OUTLIER) cc_final: 0.7390 (m-30) REVERT: 8 192 ARG cc_start: 0.7780 (OUTLIER) cc_final: 0.7255 (mtp-110) REVERT: a 116 ASP cc_start: 0.7600 (OUTLIER) cc_final: 0.7393 (t0) REVERT: a 148 ASP cc_start: 0.7937 (OUTLIER) cc_final: 0.7385 (m-30) REVERT: c 192 ARG cc_start: 0.7777 (OUTLIER) cc_final: 0.7251 (mtp-110) REVERT: g 116 ASP cc_start: 0.7600 (OUTLIER) cc_final: 0.7392 (t0) REVERT: g 148 ASP cc_start: 0.7938 (OUTLIER) cc_final: 0.7384 (m-30) REVERT: i 192 ARG cc_start: 0.7777 (OUTLIER) cc_final: 0.7251 (mtp-110) REVERT: k 148 ASP cc_start: 0.7936 (OUTLIER) cc_final: 0.7387 (m-30) REVERT: m 192 ARG cc_start: 0.7778 (OUTLIER) cc_final: 0.7253 (mtp-110) REVERT: o 148 ASP cc_start: 0.7937 (OUTLIER) cc_final: 0.7384 (m-30) REVERT: q 192 ARG cc_start: 0.7777 (OUTLIER) cc_final: 0.7251 (mtp-110) REVERT: u 192 ARG cc_start: 0.7777 (OUTLIER) cc_final: 0.7254 (mtp-110) REVERT: x 148 ASP cc_start: 0.7937 (OUTLIER) cc_final: 0.7388 (m-30) outliers start: 259 outliers final: 140 residues processed: 1664 average time/residue: 2.2002 time to fit residues: 4871.9766 Evaluate side-chains 1625 residues out of total 12720 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 175 poor density : 1450 time to evaluate : 9.800 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 104 VAL Chi-restraints excluded: chain A residue 124 ASP Chi-restraints excluded: chain B residue 104 VAL Chi-restraints excluded: chain B residue 113 MET Chi-restraints excluded: chain B residue 124 ASP Chi-restraints excluded: chain B residue 192 ARG Chi-restraints excluded: chain C residue 31 ILE Chi-restraints excluded: chain C residue 104 VAL Chi-restraints excluded: chain D residue 31 ILE Chi-restraints excluded: chain D residue 104 VAL Chi-restraints excluded: chain D residue 218 THR Chi-restraints excluded: chain D residue 244 GLU Chi-restraints excluded: chain E residue 104 VAL Chi-restraints excluded: chain E residue 116 ASP Chi-restraints excluded: chain E residue 148 ASP Chi-restraints excluded: chain E residue 196 SER Chi-restraints excluded: chain F residue 104 VAL Chi-restraints excluded: chain F residue 148 ASP Chi-restraints excluded: chain G residue 31 ILE Chi-restraints excluded: chain G residue 104 VAL Chi-restraints excluded: chain G residue 124 ASP Chi-restraints excluded: chain H residue 104 VAL Chi-restraints excluded: chain H residue 113 MET Chi-restraints excluded: chain H residue 124 ASP Chi-restraints excluded: chain H residue 192 ARG Chi-restraints excluded: chain I residue 31 ILE Chi-restraints excluded: chain I residue 104 VAL Chi-restraints excluded: chain J residue 31 ILE Chi-restraints excluded: chain J residue 104 VAL Chi-restraints excluded: chain J residue 244 GLU Chi-restraints excluded: chain K residue 31 ILE Chi-restraints excluded: chain K residue 104 VAL Chi-restraints excluded: chain K residue 218 THR Chi-restraints excluded: chain L residue 104 VAL Chi-restraints excluded: chain L residue 116 ASP Chi-restraints excluded: chain L residue 148 ASP Chi-restraints excluded: chain L residue 196 SER Chi-restraints excluded: chain M residue 104 VAL Chi-restraints excluded: chain M residue 124 ASP Chi-restraints excluded: chain N residue 104 VAL Chi-restraints excluded: chain N residue 113 MET Chi-restraints excluded: chain N residue 124 ASP Chi-restraints excluded: chain N residue 192 ARG Chi-restraints excluded: chain O residue 31 ILE Chi-restraints excluded: chain O residue 104 VAL Chi-restraints excluded: chain P residue 31 ILE Chi-restraints excluded: chain P residue 104 VAL Chi-restraints excluded: chain Q residue 31 ILE Chi-restraints excluded: chain Q residue 104 VAL Chi-restraints excluded: chain Q residue 218 THR Chi-restraints excluded: chain Q residue 244 GLU Chi-restraints excluded: chain R residue 104 VAL Chi-restraints excluded: chain R residue 148 ASP Chi-restraints excluded: chain R residue 196 SER Chi-restraints excluded: chain S residue 104 VAL Chi-restraints excluded: chain S residue 124 ASP Chi-restraints excluded: chain T residue 104 VAL Chi-restraints excluded: chain T residue 113 MET Chi-restraints excluded: chain T residue 124 ASP Chi-restraints excluded: chain T residue 192 ARG Chi-restraints excluded: chain U residue 104 VAL Chi-restraints excluded: chain U residue 148 ASP Chi-restraints excluded: chain U residue 196 SER Chi-restraints excluded: chain V residue 104 VAL Chi-restraints excluded: chain V residue 124 ASP Chi-restraints excluded: chain W residue 104 VAL Chi-restraints excluded: chain W residue 113 MET Chi-restraints excluded: chain W residue 124 ASP Chi-restraints excluded: chain W residue 192 ARG Chi-restraints excluded: chain X residue 31 ILE Chi-restraints excluded: chain X residue 104 VAL Chi-restraints excluded: chain Y residue 31 ILE Chi-restraints excluded: chain Y residue 104 VAL Chi-restraints excluded: chain Y residue 218 THR Chi-restraints excluded: chain Y residue 244 GLU Chi-restraints excluded: chain Z residue 104 VAL Chi-restraints excluded: chain Z residue 124 ASP Chi-restraints excluded: chain 0 residue 104 VAL Chi-restraints excluded: chain 0 residue 113 MET Chi-restraints excluded: chain 0 residue 124 ASP Chi-restraints excluded: chain 0 residue 192 ARG Chi-restraints excluded: chain 1 residue 31 ILE Chi-restraints excluded: chain 1 residue 104 VAL Chi-restraints excluded: chain 2 residue 31 ILE Chi-restraints excluded: chain 2 residue 104 VAL Chi-restraints excluded: chain 2 residue 218 THR Chi-restraints excluded: chain 2 residue 244 GLU Chi-restraints excluded: chain 3 residue 104 VAL Chi-restraints excluded: chain 3 residue 116 ASP Chi-restraints excluded: chain 3 residue 148 ASP Chi-restraints excluded: chain 3 residue 196 SER Chi-restraints excluded: chain 4 residue 31 ILE Chi-restraints excluded: chain 4 residue 104 VAL Chi-restraints excluded: chain 5 residue 31 ILE Chi-restraints excluded: chain 5 residue 104 VAL Chi-restraints excluded: chain 5 residue 218 THR Chi-restraints excluded: chain 5 residue 244 GLU Chi-restraints excluded: chain 6 residue 104 VAL Chi-restraints excluded: chain 6 residue 148 ASP Chi-restraints excluded: chain 7 residue 104 VAL Chi-restraints excluded: chain 7 residue 124 ASP Chi-restraints excluded: chain 8 residue 104 VAL Chi-restraints excluded: chain 8 residue 113 MET Chi-restraints excluded: chain 8 residue 124 ASP Chi-restraints excluded: chain 8 residue 192 ARG Chi-restraints excluded: chain 9 residue 31 ILE Chi-restraints excluded: chain 9 residue 104 VAL Chi-restraints excluded: chain 9 residue 218 THR Chi-restraints excluded: chain a residue 104 VAL Chi-restraints excluded: chain a residue 116 ASP Chi-restraints excluded: chain a residue 148 ASP Chi-restraints excluded: chain b residue 104 VAL Chi-restraints excluded: chain b residue 124 ASP Chi-restraints excluded: chain c residue 104 VAL Chi-restraints excluded: chain c residue 113 MET Chi-restraints excluded: chain c residue 124 ASP Chi-restraints excluded: chain c residue 192 ARG Chi-restraints excluded: chain d residue 31 ILE Chi-restraints excluded: chain d residue 104 VAL Chi-restraints excluded: chain e residue 31 ILE Chi-restraints excluded: chain e residue 104 VAL Chi-restraints excluded: chain f residue 31 ILE Chi-restraints excluded: chain f residue 104 VAL Chi-restraints excluded: chain f residue 218 THR Chi-restraints excluded: chain g residue 104 VAL Chi-restraints excluded: chain g residue 116 ASP Chi-restraints excluded: chain g residue 148 ASP Chi-restraints excluded: chain g residue 196 SER Chi-restraints excluded: chain h residue 104 VAL Chi-restraints excluded: chain h residue 124 ASP Chi-restraints excluded: chain i residue 104 VAL Chi-restraints excluded: chain i residue 113 MET Chi-restraints excluded: chain i residue 124 ASP Chi-restraints excluded: chain i residue 192 ARG Chi-restraints excluded: chain j residue 31 ILE Chi-restraints excluded: chain j residue 104 VAL Chi-restraints excluded: chain j residue 218 THR Chi-restraints excluded: chain k residue 104 VAL Chi-restraints excluded: chain k residue 148 ASP Chi-restraints excluded: chain k residue 196 SER Chi-restraints excluded: chain l residue 104 VAL Chi-restraints excluded: chain l residue 124 ASP Chi-restraints excluded: chain m residue 104 VAL Chi-restraints excluded: chain m residue 113 MET Chi-restraints excluded: chain m residue 124 ASP Chi-restraints excluded: chain m residue 192 ARG Chi-restraints excluded: chain n residue 31 ILE Chi-restraints excluded: chain n residue 104 VAL Chi-restraints excluded: chain o residue 104 VAL Chi-restraints excluded: chain o residue 148 ASP Chi-restraints excluded: chain p residue 104 VAL Chi-restraints excluded: chain p residue 124 ASP Chi-restraints excluded: chain q residue 104 VAL Chi-restraints excluded: chain q residue 113 MET Chi-restraints excluded: chain q residue 124 ASP Chi-restraints excluded: chain q residue 192 ARG Chi-restraints excluded: chain r residue 31 ILE Chi-restraints excluded: chain r residue 104 VAL Chi-restraints excluded: chain s residue 31 ILE Chi-restraints excluded: chain s residue 104 VAL Chi-restraints excluded: chain t residue 31 ILE Chi-restraints excluded: chain t residue 104 VAL Chi-restraints excluded: chain t residue 124 ASP Chi-restraints excluded: chain u residue 104 VAL Chi-restraints excluded: chain u residue 113 MET Chi-restraints excluded: chain u residue 124 ASP Chi-restraints excluded: chain u residue 192 ARG Chi-restraints excluded: chain v residue 31 ILE Chi-restraints excluded: chain v residue 104 VAL Chi-restraints excluded: chain w residue 31 ILE Chi-restraints excluded: chain w residue 104 VAL Chi-restraints excluded: chain w residue 218 THR Chi-restraints excluded: chain x residue 104 VAL Chi-restraints excluded: chain x residue 148 ASP Chi-restraints excluded: chain x residue 196 SER Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 930 optimal weight: 4.9990 chunk 600 optimal weight: 8.9990 chunk 898 optimal weight: 9.9990 chunk 452 optimal weight: 3.9990 chunk 295 optimal weight: 9.9990 chunk 291 optimal weight: 0.8980 chunk 955 optimal weight: 6.9990 chunk 1024 optimal weight: 5.9990 chunk 743 optimal weight: 1.9990 chunk 140 optimal weight: 3.9990 chunk 1181 optimal weight: 10.0000 overall best weight: 3.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 121 HIS A 155 GLN ** B 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 155 GLN ** C 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 198 GLN ** E 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 155 GLN ** H 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 155 GLN ** I 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 198 GLN ** K 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 198 GLN ** L 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 155 GLN ** N 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 155 GLN ** O 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 198 GLN ** R 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 121 HIS S 155 GLN ** T 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 155 GLN ** U 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 155 GLN ** W 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 155 GLN ** X 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 198 GLN Z 155 GLN ** 0 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0 155 GLN ** 1 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 2 198 GLN ** 3 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5 198 GLN ** 6 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 7 155 GLN ** 8 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 155 GLN ** 9 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 9 198 GLN ** a 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 121 HIS b 155 GLN ** c 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 155 GLN ** d 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 198 GLN ** g 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 121 HIS h 155 GLN ** i 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** i 155 GLN ** j 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 198 GLN ** k 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 121 HIS l 155 GLN ** m 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 155 GLN ** n 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p 121 HIS p 155 GLN ** q 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 155 GLN ** r 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 198 GLN t 121 HIS t 155 GLN ** u 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 155 GLN ** v 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** w 198 GLN ** x 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 43 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8438 moved from start: 0.2358 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.030 123240 Z= 0.247 Angle : 0.528 5.960 168000 Z= 0.277 Chirality : 0.044 0.131 19380 Planarity : 0.005 0.057 22200 Dihedral : 5.480 55.487 17460 Min Nonbonded Distance : 2.217 Molprobity Statistics. All-atom Clashscore : 6.15 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.32 % Favored : 96.68 % Rotamer: Outliers : 1.84 % Allowed : 13.16 % Favored : 85.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.76 (0.07), residues: 15840 helix: 1.79 (0.07), residues: 5340 sheet: 0.28 (0.07), residues: 4680 loop : -0.45 (0.08), residues: 5820 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP l 101 HIS 0.004 0.001 HIS 9 194 PHE 0.006 0.001 PHE K 27 TYR 0.010 0.001 TYR O 189 ARG 0.014 0.001 ARG j 192 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31680 Ramachandran restraints generated. 15840 Oldfield, 0 Emsley, 15840 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31680 Ramachandran restraints generated. 15840 Oldfield, 0 Emsley, 15840 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1738 residues out of total 12720 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 234 poor density : 1504 time to evaluate : 10.065 Fit side-chains REVERT: A 24 ARG cc_start: 0.7981 (OUTLIER) cc_final: 0.7260 (mtt90) REVERT: B 192 ARG cc_start: 0.7849 (OUTLIER) cc_final: 0.7354 (mtp-110) REVERT: D 244 GLU cc_start: 0.7340 (OUTLIER) cc_final: 0.7070 (tm-30) REVERT: E 148 ASP cc_start: 0.7982 (OUTLIER) cc_final: 0.7471 (m-30) REVERT: F 148 ASP cc_start: 0.7982 (OUTLIER) cc_final: 0.7473 (m-30) REVERT: G 24 ARG cc_start: 0.7982 (OUTLIER) cc_final: 0.7262 (mtt90) REVERT: H 192 ARG cc_start: 0.7849 (OUTLIER) cc_final: 0.7354 (mtp-110) REVERT: J 244 GLU cc_start: 0.7340 (OUTLIER) cc_final: 0.7070 (tm-30) REVERT: K 244 GLU cc_start: 0.7324 (OUTLIER) cc_final: 0.7085 (tm-30) REVERT: L 148 ASP cc_start: 0.7998 (OUTLIER) cc_final: 0.7490 (m-30) REVERT: M 24 ARG cc_start: 0.7983 (OUTLIER) cc_final: 0.7263 (mtt90) REVERT: N 192 ARG cc_start: 0.7843 (OUTLIER) cc_final: 0.7350 (mtp-110) REVERT: Q 244 GLU cc_start: 0.7342 (OUTLIER) cc_final: 0.7077 (tm-30) REVERT: R 148 ASP cc_start: 0.7982 (OUTLIER) cc_final: 0.7469 (m-30) REVERT: S 24 ARG cc_start: 0.7983 (OUTLIER) cc_final: 0.7262 (mtt90) REVERT: T 192 ARG cc_start: 0.7844 (OUTLIER) cc_final: 0.7349 (mtp-110) REVERT: U 148 ASP cc_start: 0.7982 (OUTLIER) cc_final: 0.7475 (m-30) REVERT: V 24 ARG cc_start: 0.7982 (OUTLIER) cc_final: 0.7259 (mtt90) REVERT: W 192 ARG cc_start: 0.7848 (OUTLIER) cc_final: 0.7355 (mtp-110) REVERT: Y 244 GLU cc_start: 0.7332 (OUTLIER) cc_final: 0.7061 (tm-30) REVERT: Z 24 ARG cc_start: 0.7982 (OUTLIER) cc_final: 0.7263 (mtt90) REVERT: 0 192 ARG cc_start: 0.7843 (OUTLIER) cc_final: 0.7349 (mtp-110) REVERT: 2 244 GLU cc_start: 0.7342 (OUTLIER) cc_final: 0.7076 (tm-30) REVERT: 3 148 ASP cc_start: 0.7982 (OUTLIER) cc_final: 0.7469 (m-30) REVERT: 5 244 GLU cc_start: 0.7339 (OUTLIER) cc_final: 0.7071 (tm-30) REVERT: 6 148 ASP cc_start: 0.7982 (OUTLIER) cc_final: 0.7471 (m-30) REVERT: 7 24 ARG cc_start: 0.7982 (OUTLIER) cc_final: 0.7260 (mtt90) REVERT: 8 192 ARG cc_start: 0.7850 (OUTLIER) cc_final: 0.7354 (mtp-110) REVERT: 9 244 GLU cc_start: 0.7317 (OUTLIER) cc_final: 0.7092 (tm-30) REVERT: a 148 ASP cc_start: 0.7995 (OUTLIER) cc_final: 0.7493 (m-30) REVERT: b 24 ARG cc_start: 0.7979 (OUTLIER) cc_final: 0.7254 (mtt90) REVERT: c 192 ARG cc_start: 0.7846 (OUTLIER) cc_final: 0.7351 (mtp-110) REVERT: g 148 ASP cc_start: 0.7979 (OUTLIER) cc_final: 0.7472 (m-30) REVERT: h 24 ARG cc_start: 0.7979 (OUTLIER) cc_final: 0.7254 (mtt90) REVERT: i 192 ARG cc_start: 0.7845 (OUTLIER) cc_final: 0.7351 (mtp-110) REVERT: j 244 GLU cc_start: 0.7309 (OUTLIER) cc_final: 0.7070 (tm-30) REVERT: k 148 ASP cc_start: 0.7997 (OUTLIER) cc_final: 0.7497 (m-30) REVERT: l 24 ARG cc_start: 0.7982 (OUTLIER) cc_final: 0.7258 (mtt90) REVERT: m 192 ARG cc_start: 0.7849 (OUTLIER) cc_final: 0.7355 (mtp-110) REVERT: o 148 ASP cc_start: 0.7980 (OUTLIER) cc_final: 0.7472 (m-30) REVERT: p 24 ARG cc_start: 0.7978 (OUTLIER) cc_final: 0.7255 (mtt90) REVERT: q 192 ARG cc_start: 0.7846 (OUTLIER) cc_final: 0.7352 (mtp-110) REVERT: s 244 GLU cc_start: 0.7317 (OUTLIER) cc_final: 0.7091 (tm-30) REVERT: t 24 ARG cc_start: 0.7982 (OUTLIER) cc_final: 0.7259 (mtt90) REVERT: u 192 ARG cc_start: 0.7848 (OUTLIER) cc_final: 0.7355 (mtp-110) REVERT: w 244 GLU cc_start: 0.7310 (OUTLIER) cc_final: 0.7071 (tm-30) REVERT: x 148 ASP cc_start: 0.7982 (OUTLIER) cc_final: 0.7475 (m-30) outliers start: 234 outliers final: 140 residues processed: 1654 average time/residue: 2.1383 time to fit residues: 4751.4120 Evaluate side-chains 1642 residues out of total 12720 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 187 poor density : 1455 time to evaluate : 8.750 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 24 ARG Chi-restraints excluded: chain A residue 104 VAL Chi-restraints excluded: chain A residue 124 ASP Chi-restraints excluded: chain B residue 104 VAL Chi-restraints excluded: chain B residue 113 MET Chi-restraints excluded: chain B residue 124 ASP Chi-restraints excluded: chain B residue 192 ARG Chi-restraints excluded: chain C residue 31 ILE Chi-restraints excluded: chain C residue 104 VAL Chi-restraints excluded: chain D residue 31 ILE Chi-restraints excluded: chain D residue 104 VAL Chi-restraints excluded: chain D residue 218 THR Chi-restraints excluded: chain D residue 244 GLU Chi-restraints excluded: chain E residue 104 VAL Chi-restraints excluded: chain E residue 148 ASP Chi-restraints excluded: chain E residue 196 SER Chi-restraints excluded: chain F residue 104 VAL Chi-restraints excluded: chain F residue 148 ASP Chi-restraints excluded: chain G residue 24 ARG Chi-restraints excluded: chain G residue 104 VAL Chi-restraints excluded: chain G residue 124 ASP Chi-restraints excluded: chain H residue 104 VAL Chi-restraints excluded: chain H residue 113 MET Chi-restraints excluded: chain H residue 124 ASP Chi-restraints excluded: chain H residue 192 ARG Chi-restraints excluded: chain I residue 31 ILE Chi-restraints excluded: chain I residue 104 VAL Chi-restraints excluded: chain J residue 31 ILE Chi-restraints excluded: chain J residue 104 VAL Chi-restraints excluded: chain J residue 218 THR Chi-restraints excluded: chain J residue 244 GLU Chi-restraints excluded: chain K residue 31 ILE Chi-restraints excluded: chain K residue 104 VAL Chi-restraints excluded: chain K residue 218 THR Chi-restraints excluded: chain K residue 244 GLU Chi-restraints excluded: chain L residue 104 VAL Chi-restraints excluded: chain L residue 148 ASP Chi-restraints excluded: chain L residue 196 SER Chi-restraints excluded: chain M residue 24 ARG Chi-restraints excluded: chain M residue 104 VAL Chi-restraints excluded: chain M residue 124 ASP Chi-restraints excluded: chain N residue 104 VAL Chi-restraints excluded: chain N residue 113 MET Chi-restraints excluded: chain N residue 124 ASP Chi-restraints excluded: chain N residue 192 ARG Chi-restraints excluded: chain O residue 31 ILE Chi-restraints excluded: chain O residue 104 VAL Chi-restraints excluded: chain P residue 31 ILE Chi-restraints excluded: chain P residue 104 VAL Chi-restraints excluded: chain Q residue 31 ILE Chi-restraints excluded: chain Q residue 104 VAL Chi-restraints excluded: chain Q residue 218 THR Chi-restraints excluded: chain Q residue 244 GLU Chi-restraints excluded: chain R residue 104 VAL Chi-restraints excluded: chain R residue 148 ASP Chi-restraints excluded: chain R residue 196 SER Chi-restraints excluded: chain S residue 24 ARG Chi-restraints excluded: chain S residue 104 VAL Chi-restraints excluded: chain S residue 124 ASP Chi-restraints excluded: chain T residue 104 VAL Chi-restraints excluded: chain T residue 113 MET Chi-restraints excluded: chain T residue 124 ASP Chi-restraints excluded: chain T residue 192 ARG Chi-restraints excluded: chain U residue 104 VAL Chi-restraints excluded: chain U residue 148 ASP Chi-restraints excluded: chain U residue 196 SER Chi-restraints excluded: chain V residue 24 ARG Chi-restraints excluded: chain V residue 104 VAL Chi-restraints excluded: chain V residue 124 ASP Chi-restraints excluded: chain W residue 104 VAL Chi-restraints excluded: chain W residue 113 MET Chi-restraints excluded: chain W residue 124 ASP Chi-restraints excluded: chain W residue 192 ARG Chi-restraints excluded: chain X residue 31 ILE Chi-restraints excluded: chain X residue 104 VAL Chi-restraints excluded: chain Y residue 31 ILE Chi-restraints excluded: chain Y residue 104 VAL Chi-restraints excluded: chain Y residue 218 THR Chi-restraints excluded: chain Y residue 244 GLU Chi-restraints excluded: chain Z residue 24 ARG Chi-restraints excluded: chain Z residue 104 VAL Chi-restraints excluded: chain Z residue 124 ASP Chi-restraints excluded: chain 0 residue 104 VAL Chi-restraints excluded: chain 0 residue 113 MET Chi-restraints excluded: chain 0 residue 124 ASP Chi-restraints excluded: chain 0 residue 192 ARG Chi-restraints excluded: chain 1 residue 31 ILE Chi-restraints excluded: chain 1 residue 104 VAL Chi-restraints excluded: chain 2 residue 31 ILE Chi-restraints excluded: chain 2 residue 104 VAL Chi-restraints excluded: chain 2 residue 218 THR Chi-restraints excluded: chain 2 residue 244 GLU Chi-restraints excluded: chain 3 residue 104 VAL Chi-restraints excluded: chain 3 residue 148 ASP Chi-restraints excluded: chain 3 residue 196 SER Chi-restraints excluded: chain 4 residue 31 ILE Chi-restraints excluded: chain 4 residue 104 VAL Chi-restraints excluded: chain 5 residue 31 ILE Chi-restraints excluded: chain 5 residue 104 VAL Chi-restraints excluded: chain 5 residue 218 THR Chi-restraints excluded: chain 5 residue 244 GLU Chi-restraints excluded: chain 6 residue 104 VAL Chi-restraints excluded: chain 6 residue 148 ASP Chi-restraints excluded: chain 7 residue 24 ARG Chi-restraints excluded: chain 7 residue 104 VAL Chi-restraints excluded: chain 7 residue 124 ASP Chi-restraints excluded: chain 8 residue 104 VAL Chi-restraints excluded: chain 8 residue 113 MET Chi-restraints excluded: chain 8 residue 124 ASP Chi-restraints excluded: chain 8 residue 192 ARG Chi-restraints excluded: chain 9 residue 31 ILE Chi-restraints excluded: chain 9 residue 104 VAL Chi-restraints excluded: chain 9 residue 218 THR Chi-restraints excluded: chain 9 residue 244 GLU Chi-restraints excluded: chain a residue 104 VAL Chi-restraints excluded: chain a residue 148 ASP Chi-restraints excluded: chain b residue 24 ARG Chi-restraints excluded: chain b residue 104 VAL Chi-restraints excluded: chain b residue 124 ASP Chi-restraints excluded: chain c residue 104 VAL Chi-restraints excluded: chain c residue 113 MET Chi-restraints excluded: chain c residue 124 ASP Chi-restraints excluded: chain c residue 192 ARG Chi-restraints excluded: chain d residue 31 ILE Chi-restraints excluded: chain d residue 104 VAL Chi-restraints excluded: chain e residue 31 ILE Chi-restraints excluded: chain e residue 104 VAL Chi-restraints excluded: chain f residue 31 ILE Chi-restraints excluded: chain f residue 104 VAL Chi-restraints excluded: chain f residue 218 THR Chi-restraints excluded: chain g residue 104 VAL Chi-restraints excluded: chain g residue 148 ASP Chi-restraints excluded: chain g residue 196 SER Chi-restraints excluded: chain h residue 24 ARG Chi-restraints excluded: chain h residue 104 VAL Chi-restraints excluded: chain h residue 124 ASP Chi-restraints excluded: chain i residue 104 VAL Chi-restraints excluded: chain i residue 113 MET Chi-restraints excluded: chain i residue 124 ASP Chi-restraints excluded: chain i residue 192 ARG Chi-restraints excluded: chain j residue 31 ILE Chi-restraints excluded: chain j residue 104 VAL Chi-restraints excluded: chain j residue 218 THR Chi-restraints excluded: chain j residue 244 GLU Chi-restraints excluded: chain k residue 104 VAL Chi-restraints excluded: chain k residue 148 ASP Chi-restraints excluded: chain k residue 196 SER Chi-restraints excluded: chain l residue 24 ARG Chi-restraints excluded: chain l residue 104 VAL Chi-restraints excluded: chain l residue 124 ASP Chi-restraints excluded: chain m residue 104 VAL Chi-restraints excluded: chain m residue 113 MET Chi-restraints excluded: chain m residue 124 ASP Chi-restraints excluded: chain m residue 192 ARG Chi-restraints excluded: chain n residue 31 ILE Chi-restraints excluded: chain n residue 104 VAL Chi-restraints excluded: chain o residue 104 VAL Chi-restraints excluded: chain o residue 148 ASP Chi-restraints excluded: chain p residue 24 ARG Chi-restraints excluded: chain p residue 104 VAL Chi-restraints excluded: chain p residue 124 ASP Chi-restraints excluded: chain q residue 104 VAL Chi-restraints excluded: chain q residue 113 MET Chi-restraints excluded: chain q residue 124 ASP Chi-restraints excluded: chain q residue 192 ARG Chi-restraints excluded: chain r residue 31 ILE Chi-restraints excluded: chain r residue 104 VAL Chi-restraints excluded: chain s residue 31 ILE Chi-restraints excluded: chain s residue 104 VAL Chi-restraints excluded: chain s residue 218 THR Chi-restraints excluded: chain s residue 244 GLU Chi-restraints excluded: chain t residue 24 ARG Chi-restraints excluded: chain t residue 104 VAL Chi-restraints excluded: chain t residue 124 ASP Chi-restraints excluded: chain u residue 104 VAL Chi-restraints excluded: chain u residue 113 MET Chi-restraints excluded: chain u residue 124 ASP Chi-restraints excluded: chain u residue 192 ARG Chi-restraints excluded: chain v residue 31 ILE Chi-restraints excluded: chain v residue 104 VAL Chi-restraints excluded: chain w residue 31 ILE Chi-restraints excluded: chain w residue 104 VAL Chi-restraints excluded: chain w residue 218 THR Chi-restraints excluded: chain w residue 244 GLU Chi-restraints excluded: chain x residue 104 VAL Chi-restraints excluded: chain x residue 148 ASP Chi-restraints excluded: chain x residue 196 SER Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1367 optimal weight: 0.9990 chunk 1440 optimal weight: 7.9990 chunk 1314 optimal weight: 9.9990 chunk 1401 optimal weight: 10.0000 chunk 843 optimal weight: 0.7980 chunk 610 optimal weight: 9.9990 chunk 1100 optimal weight: 3.9990 chunk 429 optimal weight: 7.9990 chunk 1266 optimal weight: 20.0000 chunk 1325 optimal weight: 6.9990 chunk 1396 optimal weight: 10.0000 overall best weight: 4.1588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 155 GLN ** B 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 155 GLN ** C 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 155 GLN ** D 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 198 GLN ** E 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 155 GLN ** H 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 155 GLN ** I 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 198 GLN ** K 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 198 GLN ** L 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 155 GLN ** N 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 155 GLN ** O 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 198 GLN ** R 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 155 GLN ** T 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 155 GLN ** U 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 155 GLN ** W 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 155 GLN ** X 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 198 GLN Z 155 GLN ** 0 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0 155 GLN ** 1 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1 155 GLN ** 2 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 2 198 GLN ** 3 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5 198 GLN ** 6 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 7 155 GLN ** 8 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 155 GLN ** 9 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 9 198 GLN ** a 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 155 GLN ** c 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 155 GLN ** d 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 198 GLN ** g 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 155 GLN ** i 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** i 155 GLN ** j 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 198 GLN ** k 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 155 GLN ** m 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 155 GLN ** n 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 155 GLN ** o 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p 155 GLN ** q 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 155 GLN ** r 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 155 GLN ** s 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 198 GLN t 155 GLN ** u 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 155 GLN ** v 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** w 198 GLN ** x 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 40 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8455 moved from start: 0.2324 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.037 123240 Z= 0.307 Angle : 0.559 6.303 168000 Z= 0.294 Chirality : 0.045 0.131 19380 Planarity : 0.005 0.046 22200 Dihedral : 5.642 55.746 17460 Min Nonbonded Distance : 2.203 Molprobity Statistics. All-atom Clashscore : 6.20 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.33 % Favored : 96.67 % Rotamer: Outliers : 1.85 % Allowed : 13.46 % Favored : 84.69 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.69 (0.06), residues: 15840 helix: 1.73 (0.07), residues: 5340 sheet: 0.30 (0.07), residues: 4680 loop : -0.53 (0.08), residues: 5820 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP V 101 HIS 0.003 0.001 HIS P 194 PHE 0.007 0.001 PHE B 149 TYR 0.012 0.002 TYR k 189 ARG 0.012 0.001 ARG 9 192 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31680 Ramachandran restraints generated. 15840 Oldfield, 0 Emsley, 15840 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31680 Ramachandran restraints generated. 15840 Oldfield, 0 Emsley, 15840 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1682 residues out of total 12720 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 235 poor density : 1447 time to evaluate : 9.880 Fit side-chains REVERT: A 24 ARG cc_start: 0.7959 (OUTLIER) cc_final: 0.7221 (mtt90) REVERT: A 66 GLN cc_start: 0.8859 (mt0) cc_final: 0.8655 (mt0) REVERT: B 192 ARG cc_start: 0.7961 (OUTLIER) cc_final: 0.7446 (mtp-110) REVERT: D 244 GLU cc_start: 0.7354 (OUTLIER) cc_final: 0.7052 (tm-30) REVERT: E 148 ASP cc_start: 0.8013 (OUTLIER) cc_final: 0.7490 (m-30) REVERT: F 148 ASP cc_start: 0.8012 (OUTLIER) cc_final: 0.7491 (m-30) REVERT: G 24 ARG cc_start: 0.7958 (OUTLIER) cc_final: 0.7223 (mtt90) REVERT: G 66 GLN cc_start: 0.8858 (mt0) cc_final: 0.8655 (mt0) REVERT: H 192 ARG cc_start: 0.7960 (OUTLIER) cc_final: 0.7446 (mtp-110) REVERT: J 244 GLU cc_start: 0.7354 (OUTLIER) cc_final: 0.7052 (tm-30) REVERT: K 244 GLU cc_start: 0.7343 (OUTLIER) cc_final: 0.7060 (tm-30) REVERT: L 148 ASP cc_start: 0.8011 (OUTLIER) cc_final: 0.7488 (m-30) REVERT: M 24 ARG cc_start: 0.7963 (OUTLIER) cc_final: 0.7225 (mtt90) REVERT: M 66 GLN cc_start: 0.8856 (mt0) cc_final: 0.8651 (mt0) REVERT: N 192 ARG cc_start: 0.7956 (OUTLIER) cc_final: 0.7442 (mtp-110) REVERT: Q 244 GLU cc_start: 0.7359 (OUTLIER) cc_final: 0.7059 (tm-30) REVERT: R 148 ASP cc_start: 0.8012 (OUTLIER) cc_final: 0.7488 (m-30) REVERT: S 24 ARG cc_start: 0.7963 (OUTLIER) cc_final: 0.7224 (mtt90) REVERT: S 66 GLN cc_start: 0.8856 (mt0) cc_final: 0.8651 (mt0) REVERT: T 192 ARG cc_start: 0.7956 (OUTLIER) cc_final: 0.7441 (mtp-110) REVERT: U 148 ASP cc_start: 0.8014 (OUTLIER) cc_final: 0.7495 (m-30) REVERT: V 24 ARG cc_start: 0.7961 (OUTLIER) cc_final: 0.7222 (mtt90) REVERT: V 66 GLN cc_start: 0.8855 (mt0) cc_final: 0.8652 (mt0) REVERT: W 192 ARG cc_start: 0.7962 (OUTLIER) cc_final: 0.7448 (mtp-110) REVERT: Y 244 GLU cc_start: 0.7349 (OUTLIER) cc_final: 0.7046 (tm-30) REVERT: Z 24 ARG cc_start: 0.7962 (OUTLIER) cc_final: 0.7225 (mtt90) REVERT: Z 66 GLN cc_start: 0.8856 (mt0) cc_final: 0.8651 (mt0) REVERT: 0 192 ARG cc_start: 0.7955 (OUTLIER) cc_final: 0.7441 (mtp-110) REVERT: 2 244 GLU cc_start: 0.7360 (OUTLIER) cc_final: 0.7060 (tm-30) REVERT: 3 148 ASP cc_start: 0.8013 (OUTLIER) cc_final: 0.7488 (m-30) REVERT: 5 244 GLU cc_start: 0.7354 (OUTLIER) cc_final: 0.7052 (tm-30) REVERT: 6 148 ASP cc_start: 0.8013 (OUTLIER) cc_final: 0.7491 (m-30) REVERT: 7 24 ARG cc_start: 0.7960 (OUTLIER) cc_final: 0.7222 (mtt90) REVERT: 7 66 GLN cc_start: 0.8858 (mt0) cc_final: 0.8655 (mt0) REVERT: 8 192 ARG cc_start: 0.7961 (OUTLIER) cc_final: 0.7446 (mtp-110) REVERT: 9 244 GLU cc_start: 0.7337 (OUTLIER) cc_final: 0.7065 (tm-30) REVERT: a 148 ASP cc_start: 0.8010 (OUTLIER) cc_final: 0.7491 (m-30) REVERT: b 24 ARG cc_start: 0.7957 (OUTLIER) cc_final: 0.7213 (mtt90) REVERT: b 66 GLN cc_start: 0.8857 (mt0) cc_final: 0.8653 (mt0) REVERT: c 192 ARG cc_start: 0.7958 (OUTLIER) cc_final: 0.7445 (mtp-110) REVERT: g 148 ASP cc_start: 0.8011 (OUTLIER) cc_final: 0.7491 (m-30) REVERT: h 24 ARG cc_start: 0.7957 (OUTLIER) cc_final: 0.7213 (mtt90) REVERT: h 66 GLN cc_start: 0.8857 (mt0) cc_final: 0.8654 (mt0) REVERT: i 192 ARG cc_start: 0.7958 (OUTLIER) cc_final: 0.7445 (mtp-110) REVERT: j 244 GLU cc_start: 0.7330 (OUTLIER) cc_final: 0.7043 (tm-30) REVERT: k 148 ASP cc_start: 0.8013 (OUTLIER) cc_final: 0.7495 (m-30) REVERT: l 24 ARG cc_start: 0.7960 (OUTLIER) cc_final: 0.7219 (mtt90) REVERT: l 66 GLN cc_start: 0.8855 (mt0) cc_final: 0.8651 (mt0) REVERT: m 192 ARG cc_start: 0.7962 (OUTLIER) cc_final: 0.7449 (mtp-110) REVERT: o 148 ASP cc_start: 0.8011 (OUTLIER) cc_final: 0.7491 (m-30) REVERT: p 24 ARG cc_start: 0.7967 (OUTLIER) cc_final: 0.7230 (mtt90) REVERT: q 192 ARG cc_start: 0.7959 (OUTLIER) cc_final: 0.7445 (mtp-110) REVERT: s 244 GLU cc_start: 0.7337 (OUTLIER) cc_final: 0.7064 (tm-30) REVERT: t 24 ARG cc_start: 0.7960 (OUTLIER) cc_final: 0.7220 (mtt90) REVERT: t 66 GLN cc_start: 0.8855 (mt0) cc_final: 0.8651 (mt0) REVERT: u 192 ARG cc_start: 0.7961 (OUTLIER) cc_final: 0.7449 (mtp-110) REVERT: w 244 GLU cc_start: 0.7330 (OUTLIER) cc_final: 0.7044 (tm-30) REVERT: x 148 ASP cc_start: 0.8014 (OUTLIER) cc_final: 0.7495 (m-30) outliers start: 235 outliers final: 140 residues processed: 1598 average time/residue: 2.1828 time to fit residues: 4686.2706 Evaluate side-chains 1622 residues out of total 12720 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 187 poor density : 1435 time to evaluate : 9.799 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 24 ARG Chi-restraints excluded: chain A residue 104 VAL Chi-restraints excluded: chain A residue 124 ASP Chi-restraints excluded: chain B residue 104 VAL Chi-restraints excluded: chain B residue 113 MET Chi-restraints excluded: chain B residue 124 ASP Chi-restraints excluded: chain B residue 192 ARG Chi-restraints excluded: chain C residue 31 ILE Chi-restraints excluded: chain C residue 104 VAL Chi-restraints excluded: chain D residue 31 ILE Chi-restraints excluded: chain D residue 104 VAL Chi-restraints excluded: chain D residue 218 THR Chi-restraints excluded: chain D residue 244 GLU Chi-restraints excluded: chain E residue 104 VAL Chi-restraints excluded: chain E residue 148 ASP Chi-restraints excluded: chain E residue 196 SER Chi-restraints excluded: chain F residue 104 VAL Chi-restraints excluded: chain F residue 148 ASP Chi-restraints excluded: chain G residue 24 ARG Chi-restraints excluded: chain G residue 104 VAL Chi-restraints excluded: chain G residue 124 ASP Chi-restraints excluded: chain H residue 104 VAL Chi-restraints excluded: chain H residue 113 MET Chi-restraints excluded: chain H residue 124 ASP Chi-restraints excluded: chain H residue 192 ARG Chi-restraints excluded: chain I residue 31 ILE Chi-restraints excluded: chain I residue 104 VAL Chi-restraints excluded: chain J residue 31 ILE Chi-restraints excluded: chain J residue 104 VAL Chi-restraints excluded: chain J residue 218 THR Chi-restraints excluded: chain J residue 244 GLU Chi-restraints excluded: chain K residue 31 ILE Chi-restraints excluded: chain K residue 104 VAL Chi-restraints excluded: chain K residue 218 THR Chi-restraints excluded: chain K residue 244 GLU Chi-restraints excluded: chain L residue 104 VAL Chi-restraints excluded: chain L residue 148 ASP Chi-restraints excluded: chain L residue 196 SER Chi-restraints excluded: chain M residue 24 ARG Chi-restraints excluded: chain M residue 104 VAL Chi-restraints excluded: chain M residue 124 ASP Chi-restraints excluded: chain N residue 104 VAL Chi-restraints excluded: chain N residue 113 MET Chi-restraints excluded: chain N residue 124 ASP Chi-restraints excluded: chain N residue 192 ARG Chi-restraints excluded: chain O residue 31 ILE Chi-restraints excluded: chain O residue 104 VAL Chi-restraints excluded: chain P residue 31 ILE Chi-restraints excluded: chain P residue 104 VAL Chi-restraints excluded: chain Q residue 31 ILE Chi-restraints excluded: chain Q residue 104 VAL Chi-restraints excluded: chain Q residue 218 THR Chi-restraints excluded: chain Q residue 244 GLU Chi-restraints excluded: chain R residue 104 VAL Chi-restraints excluded: chain R residue 148 ASP Chi-restraints excluded: chain R residue 196 SER Chi-restraints excluded: chain S residue 24 ARG Chi-restraints excluded: chain S residue 104 VAL Chi-restraints excluded: chain S residue 124 ASP Chi-restraints excluded: chain T residue 104 VAL Chi-restraints excluded: chain T residue 113 MET Chi-restraints excluded: chain T residue 124 ASP Chi-restraints excluded: chain T residue 192 ARG Chi-restraints excluded: chain U residue 104 VAL Chi-restraints excluded: chain U residue 148 ASP Chi-restraints excluded: chain U residue 196 SER Chi-restraints excluded: chain V residue 24 ARG Chi-restraints excluded: chain V residue 104 VAL Chi-restraints excluded: chain V residue 124 ASP Chi-restraints excluded: chain W residue 104 VAL Chi-restraints excluded: chain W residue 113 MET Chi-restraints excluded: chain W residue 124 ASP Chi-restraints excluded: chain W residue 192 ARG Chi-restraints excluded: chain X residue 31 ILE Chi-restraints excluded: chain X residue 104 VAL Chi-restraints excluded: chain Y residue 31 ILE Chi-restraints excluded: chain Y residue 104 VAL Chi-restraints excluded: chain Y residue 218 THR Chi-restraints excluded: chain Y residue 244 GLU Chi-restraints excluded: chain Z residue 24 ARG Chi-restraints excluded: chain Z residue 104 VAL Chi-restraints excluded: chain Z residue 124 ASP Chi-restraints excluded: chain 0 residue 104 VAL Chi-restraints excluded: chain 0 residue 113 MET Chi-restraints excluded: chain 0 residue 124 ASP Chi-restraints excluded: chain 0 residue 192 ARG Chi-restraints excluded: chain 1 residue 31 ILE Chi-restraints excluded: chain 1 residue 104 VAL Chi-restraints excluded: chain 2 residue 31 ILE Chi-restraints excluded: chain 2 residue 104 VAL Chi-restraints excluded: chain 2 residue 218 THR Chi-restraints excluded: chain 2 residue 244 GLU Chi-restraints excluded: chain 3 residue 104 VAL Chi-restraints excluded: chain 3 residue 148 ASP Chi-restraints excluded: chain 3 residue 196 SER Chi-restraints excluded: chain 4 residue 31 ILE Chi-restraints excluded: chain 4 residue 104 VAL Chi-restraints excluded: chain 5 residue 31 ILE Chi-restraints excluded: chain 5 residue 104 VAL Chi-restraints excluded: chain 5 residue 218 THR Chi-restraints excluded: chain 5 residue 244 GLU Chi-restraints excluded: chain 6 residue 104 VAL Chi-restraints excluded: chain 6 residue 148 ASP Chi-restraints excluded: chain 7 residue 24 ARG Chi-restraints excluded: chain 7 residue 104 VAL Chi-restraints excluded: chain 7 residue 124 ASP Chi-restraints excluded: chain 8 residue 104 VAL Chi-restraints excluded: chain 8 residue 113 MET Chi-restraints excluded: chain 8 residue 124 ASP Chi-restraints excluded: chain 8 residue 192 ARG Chi-restraints excluded: chain 9 residue 31 ILE Chi-restraints excluded: chain 9 residue 104 VAL Chi-restraints excluded: chain 9 residue 218 THR Chi-restraints excluded: chain 9 residue 244 GLU Chi-restraints excluded: chain a residue 104 VAL Chi-restraints excluded: chain a residue 148 ASP Chi-restraints excluded: chain b residue 24 ARG Chi-restraints excluded: chain b residue 104 VAL Chi-restraints excluded: chain b residue 124 ASP Chi-restraints excluded: chain c residue 104 VAL Chi-restraints excluded: chain c residue 113 MET Chi-restraints excluded: chain c residue 124 ASP Chi-restraints excluded: chain c residue 192 ARG Chi-restraints excluded: chain d residue 31 ILE Chi-restraints excluded: chain d residue 104 VAL Chi-restraints excluded: chain e residue 31 ILE Chi-restraints excluded: chain e residue 104 VAL Chi-restraints excluded: chain f residue 31 ILE Chi-restraints excluded: chain f residue 104 VAL Chi-restraints excluded: chain f residue 218 THR Chi-restraints excluded: chain g residue 104 VAL Chi-restraints excluded: chain g residue 148 ASP Chi-restraints excluded: chain g residue 196 SER Chi-restraints excluded: chain h residue 24 ARG Chi-restraints excluded: chain h residue 104 VAL Chi-restraints excluded: chain h residue 124 ASP Chi-restraints excluded: chain i residue 104 VAL Chi-restraints excluded: chain i residue 113 MET Chi-restraints excluded: chain i residue 124 ASP Chi-restraints excluded: chain i residue 192 ARG Chi-restraints excluded: chain j residue 31 ILE Chi-restraints excluded: chain j residue 104 VAL Chi-restraints excluded: chain j residue 218 THR Chi-restraints excluded: chain j residue 244 GLU Chi-restraints excluded: chain k residue 104 VAL Chi-restraints excluded: chain k residue 148 ASP Chi-restraints excluded: chain k residue 196 SER Chi-restraints excluded: chain l residue 24 ARG Chi-restraints excluded: chain l residue 104 VAL Chi-restraints excluded: chain l residue 124 ASP Chi-restraints excluded: chain m residue 104 VAL Chi-restraints excluded: chain m residue 113 MET Chi-restraints excluded: chain m residue 124 ASP Chi-restraints excluded: chain m residue 192 ARG Chi-restraints excluded: chain n residue 31 ILE Chi-restraints excluded: chain n residue 104 VAL Chi-restraints excluded: chain o residue 104 VAL Chi-restraints excluded: chain o residue 148 ASP Chi-restraints excluded: chain p residue 24 ARG Chi-restraints excluded: chain p residue 104 VAL Chi-restraints excluded: chain p residue 124 ASP Chi-restraints excluded: chain q residue 104 VAL Chi-restraints excluded: chain q residue 113 MET Chi-restraints excluded: chain q residue 124 ASP Chi-restraints excluded: chain q residue 192 ARG Chi-restraints excluded: chain r residue 31 ILE Chi-restraints excluded: chain r residue 104 VAL Chi-restraints excluded: chain s residue 31 ILE Chi-restraints excluded: chain s residue 104 VAL Chi-restraints excluded: chain s residue 218 THR Chi-restraints excluded: chain s residue 244 GLU Chi-restraints excluded: chain t residue 24 ARG Chi-restraints excluded: chain t residue 104 VAL Chi-restraints excluded: chain t residue 124 ASP Chi-restraints excluded: chain u residue 104 VAL Chi-restraints excluded: chain u residue 113 MET Chi-restraints excluded: chain u residue 124 ASP Chi-restraints excluded: chain u residue 192 ARG Chi-restraints excluded: chain v residue 31 ILE Chi-restraints excluded: chain v residue 104 VAL Chi-restraints excluded: chain w residue 31 ILE Chi-restraints excluded: chain w residue 104 VAL Chi-restraints excluded: chain w residue 218 THR Chi-restraints excluded: chain w residue 244 GLU Chi-restraints excluded: chain x residue 104 VAL Chi-restraints excluded: chain x residue 148 ASP Chi-restraints excluded: chain x residue 196 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 920 optimal weight: 3.9990 chunk 1481 optimal weight: 5.9990 chunk 904 optimal weight: 9.9990 chunk 702 optimal weight: 0.9980 chunk 1029 optimal weight: 10.0000 chunk 1554 optimal weight: 20.0000 chunk 1430 optimal weight: 3.9990 chunk 1237 optimal weight: 0.9990 chunk 128 optimal weight: 6.9990 chunk 955 optimal weight: 6.9990 chunk 758 optimal weight: 8.9990 overall best weight: 3.1988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 155 GLN ** B 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 155 GLN ** C 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 198 GLN ** E 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 155 GLN ** H 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 155 GLN ** I 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 198 GLN ** K 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 198 GLN ** L 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 155 GLN ** N 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 155 GLN ** O 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 198 GLN ** Q 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 198 GLN ** R 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 155 GLN ** T 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 155 GLN ** U 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 155 GLN ** W 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 155 GLN ** X 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 198 GLN ** Y 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 198 GLN Z 155 GLN ** 0 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0 155 GLN ** 1 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 2 198 GLN ** 3 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4 198 GLN ** 5 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5 198 GLN ** 6 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 7 155 GLN ** 8 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 155 GLN ** 9 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 9 198 GLN ** a 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 155 GLN ** c 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 155 GLN ** d 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 198 GLN ** e 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 198 GLN ** g 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 155 GLN ** i 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** i 155 GLN ** j 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 198 GLN ** k 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 155 GLN ** m 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 155 GLN ** n 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p 155 GLN ** q 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 155 GLN ** r 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 198 GLN t 155 GLN ** u 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 155 GLN ** v 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** w 198 GLN ** x 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 40 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8441 moved from start: 0.2366 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.030 123240 Z= 0.249 Angle : 0.530 5.857 168000 Z= 0.279 Chirality : 0.044 0.132 19380 Planarity : 0.005 0.045 22200 Dihedral : 5.545 55.920 17460 Min Nonbonded Distance : 2.221 Molprobity Statistics. All-atom Clashscore : 6.23 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.45 % Favored : 96.55 % Rotamer: Outliers : 1.58 % Allowed : 13.97 % Favored : 84.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.71 (0.06), residues: 15840 helix: 1.75 (0.07), residues: 5340 sheet: 0.31 (0.07), residues: 4680 loop : -0.52 (0.08), residues: 5820 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP 7 101 HIS 0.003 0.001 HIS c 194 PHE 0.006 0.001 PHE Y 27 TYR 0.011 0.001 TYR s 189 ARG 0.011 0.001 ARG f 192 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31680 Ramachandran restraints generated. 15840 Oldfield, 0 Emsley, 15840 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31680 Ramachandran restraints generated. 15840 Oldfield, 0 Emsley, 15840 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1635 residues out of total 12720 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 201 poor density : 1434 time to evaluate : 9.882 Fit side-chains REVERT: B 192 ARG cc_start: 0.7882 (OUTLIER) cc_final: 0.7356 (mtp-110) REVERT: D 244 GLU cc_start: 0.7308 (OUTLIER) cc_final: 0.7054 (tm-30) REVERT: E 148 ASP cc_start: 0.7978 (OUTLIER) cc_final: 0.7464 (m-30) REVERT: F 148 ASP cc_start: 0.7977 (OUTLIER) cc_final: 0.7463 (m-30) REVERT: H 192 ARG cc_start: 0.7881 (OUTLIER) cc_final: 0.7354 (mtp-110) REVERT: J 244 GLU cc_start: 0.7307 (OUTLIER) cc_final: 0.7053 (tm-30) REVERT: K 244 GLU cc_start: 0.7268 (OUTLIER) cc_final: 0.7011 (tm-30) REVERT: L 148 ASP cc_start: 0.7978 (OUTLIER) cc_final: 0.7461 (m-30) REVERT: N 192 ARG cc_start: 0.7875 (OUTLIER) cc_final: 0.7350 (mtp-110) REVERT: Q 244 GLU cc_start: 0.7312 (OUTLIER) cc_final: 0.7057 (tm-30) REVERT: R 148 ASP cc_start: 0.7978 (OUTLIER) cc_final: 0.7461 (m-30) REVERT: T 192 ARG cc_start: 0.7876 (OUTLIER) cc_final: 0.7351 (mtp-110) REVERT: U 148 ASP cc_start: 0.7980 (OUTLIER) cc_final: 0.7468 (m-30) REVERT: W 192 ARG cc_start: 0.7878 (OUTLIER) cc_final: 0.7355 (mtp-110) REVERT: Y 244 GLU cc_start: 0.7299 (OUTLIER) cc_final: 0.7044 (tm-30) REVERT: 0 192 ARG cc_start: 0.7875 (OUTLIER) cc_final: 0.7350 (mtp-110) REVERT: 2 244 GLU cc_start: 0.7312 (OUTLIER) cc_final: 0.7056 (tm-30) REVERT: 3 148 ASP cc_start: 0.7978 (OUTLIER) cc_final: 0.7462 (m-30) REVERT: 5 244 GLU cc_start: 0.7307 (OUTLIER) cc_final: 0.7052 (tm-30) REVERT: 6 148 ASP cc_start: 0.7978 (OUTLIER) cc_final: 0.7464 (m-30) REVERT: 8 192 ARG cc_start: 0.7882 (OUTLIER) cc_final: 0.7355 (mtp-110) REVERT: 9 244 GLU cc_start: 0.7262 (OUTLIER) cc_final: 0.7011 (tm-30) REVERT: a 148 ASP cc_start: 0.7977 (OUTLIER) cc_final: 0.7464 (m-30) REVERT: c 192 ARG cc_start: 0.7878 (OUTLIER) cc_final: 0.7353 (mtp-110) REVERT: g 148 ASP cc_start: 0.7978 (OUTLIER) cc_final: 0.7464 (m-30) REVERT: i 192 ARG cc_start: 0.7877 (OUTLIER) cc_final: 0.7352 (mtp-110) REVERT: j 244 GLU cc_start: 0.7255 (OUTLIER) cc_final: 0.6992 (tm-30) REVERT: k 148 ASP cc_start: 0.7978 (OUTLIER) cc_final: 0.7467 (m-30) REVERT: m 192 ARG cc_start: 0.7878 (OUTLIER) cc_final: 0.7355 (mtp-110) REVERT: o 148 ASP cc_start: 0.7977 (OUTLIER) cc_final: 0.7464 (m-30) REVERT: q 192 ARG cc_start: 0.7879 (OUTLIER) cc_final: 0.7353 (mtp-110) REVERT: s 244 GLU cc_start: 0.7263 (OUTLIER) cc_final: 0.7012 (tm-30) REVERT: u 192 ARG cc_start: 0.7878 (OUTLIER) cc_final: 0.7355 (mtp-110) REVERT: w 244 GLU cc_start: 0.7255 (OUTLIER) cc_final: 0.6992 (tm-30) REVERT: x 148 ASP cc_start: 0.7980 (OUTLIER) cc_final: 0.7468 (m-30) outliers start: 201 outliers final: 130 residues processed: 1561 average time/residue: 2.1696 time to fit residues: 4533.7165 Evaluate side-chains 1579 residues out of total 12720 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 165 poor density : 1414 time to evaluate : 9.849 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 104 VAL Chi-restraints excluded: chain A residue 124 ASP Chi-restraints excluded: chain B residue 104 VAL Chi-restraints excluded: chain B residue 113 MET Chi-restraints excluded: chain B residue 124 ASP Chi-restraints excluded: chain B residue 192 ARG Chi-restraints excluded: chain C residue 31 ILE Chi-restraints excluded: chain C residue 104 VAL Chi-restraints excluded: chain D residue 31 ILE Chi-restraints excluded: chain D residue 104 VAL Chi-restraints excluded: chain D residue 244 GLU Chi-restraints excluded: chain E residue 104 VAL Chi-restraints excluded: chain E residue 148 ASP Chi-restraints excluded: chain E residue 196 SER Chi-restraints excluded: chain F residue 104 VAL Chi-restraints excluded: chain F residue 148 ASP Chi-restraints excluded: chain G residue 104 VAL Chi-restraints excluded: chain G residue 124 ASP Chi-restraints excluded: chain H residue 104 VAL Chi-restraints excluded: chain H residue 113 MET Chi-restraints excluded: chain H residue 124 ASP Chi-restraints excluded: chain H residue 192 ARG Chi-restraints excluded: chain I residue 31 ILE Chi-restraints excluded: chain I residue 104 VAL Chi-restraints excluded: chain J residue 31 ILE Chi-restraints excluded: chain J residue 104 VAL Chi-restraints excluded: chain J residue 218 THR Chi-restraints excluded: chain J residue 244 GLU Chi-restraints excluded: chain K residue 31 ILE Chi-restraints excluded: chain K residue 104 VAL Chi-restraints excluded: chain K residue 244 GLU Chi-restraints excluded: chain L residue 104 VAL Chi-restraints excluded: chain L residue 148 ASP Chi-restraints excluded: chain L residue 196 SER Chi-restraints excluded: chain M residue 104 VAL Chi-restraints excluded: chain M residue 124 ASP Chi-restraints excluded: chain N residue 104 VAL Chi-restraints excluded: chain N residue 113 MET Chi-restraints excluded: chain N residue 124 ASP Chi-restraints excluded: chain N residue 192 ARG Chi-restraints excluded: chain O residue 31 ILE Chi-restraints excluded: chain O residue 104 VAL Chi-restraints excluded: chain P residue 31 ILE Chi-restraints excluded: chain P residue 104 VAL Chi-restraints excluded: chain Q residue 31 ILE Chi-restraints excluded: chain Q residue 104 VAL Chi-restraints excluded: chain Q residue 244 GLU Chi-restraints excluded: chain R residue 104 VAL Chi-restraints excluded: chain R residue 148 ASP Chi-restraints excluded: chain R residue 196 SER Chi-restraints excluded: chain S residue 104 VAL Chi-restraints excluded: chain S residue 124 ASP Chi-restraints excluded: chain T residue 104 VAL Chi-restraints excluded: chain T residue 113 MET Chi-restraints excluded: chain T residue 124 ASP Chi-restraints excluded: chain T residue 192 ARG Chi-restraints excluded: chain U residue 104 VAL Chi-restraints excluded: chain U residue 148 ASP Chi-restraints excluded: chain U residue 196 SER Chi-restraints excluded: chain V residue 104 VAL Chi-restraints excluded: chain V residue 124 ASP Chi-restraints excluded: chain W residue 104 VAL Chi-restraints excluded: chain W residue 113 MET Chi-restraints excluded: chain W residue 124 ASP Chi-restraints excluded: chain W residue 192 ARG Chi-restraints excluded: chain X residue 31 ILE Chi-restraints excluded: chain X residue 104 VAL Chi-restraints excluded: chain Y residue 31 ILE Chi-restraints excluded: chain Y residue 104 VAL Chi-restraints excluded: chain Y residue 244 GLU Chi-restraints excluded: chain Z residue 104 VAL Chi-restraints excluded: chain Z residue 124 ASP Chi-restraints excluded: chain 0 residue 104 VAL Chi-restraints excluded: chain 0 residue 113 MET Chi-restraints excluded: chain 0 residue 124 ASP Chi-restraints excluded: chain 0 residue 192 ARG Chi-restraints excluded: chain 1 residue 31 ILE Chi-restraints excluded: chain 1 residue 104 VAL Chi-restraints excluded: chain 2 residue 31 ILE Chi-restraints excluded: chain 2 residue 104 VAL Chi-restraints excluded: chain 2 residue 244 GLU Chi-restraints excluded: chain 3 residue 104 VAL Chi-restraints excluded: chain 3 residue 148 ASP Chi-restraints excluded: chain 3 residue 196 SER Chi-restraints excluded: chain 4 residue 31 ILE Chi-restraints excluded: chain 4 residue 104 VAL Chi-restraints excluded: chain 5 residue 31 ILE Chi-restraints excluded: chain 5 residue 104 VAL Chi-restraints excluded: chain 5 residue 244 GLU Chi-restraints excluded: chain 6 residue 104 VAL Chi-restraints excluded: chain 6 residue 148 ASP Chi-restraints excluded: chain 7 residue 104 VAL Chi-restraints excluded: chain 7 residue 124 ASP Chi-restraints excluded: chain 8 residue 104 VAL Chi-restraints excluded: chain 8 residue 113 MET Chi-restraints excluded: chain 8 residue 124 ASP Chi-restraints excluded: chain 8 residue 192 ARG Chi-restraints excluded: chain 9 residue 31 ILE Chi-restraints excluded: chain 9 residue 104 VAL Chi-restraints excluded: chain 9 residue 244 GLU Chi-restraints excluded: chain a residue 104 VAL Chi-restraints excluded: chain a residue 148 ASP Chi-restraints excluded: chain b residue 104 VAL Chi-restraints excluded: chain b residue 124 ASP Chi-restraints excluded: chain c residue 104 VAL Chi-restraints excluded: chain c residue 113 MET Chi-restraints excluded: chain c residue 124 ASP Chi-restraints excluded: chain c residue 192 ARG Chi-restraints excluded: chain d residue 31 ILE Chi-restraints excluded: chain d residue 104 VAL Chi-restraints excluded: chain e residue 31 ILE Chi-restraints excluded: chain e residue 104 VAL Chi-restraints excluded: chain f residue 31 ILE Chi-restraints excluded: chain f residue 104 VAL Chi-restraints excluded: chain g residue 104 VAL Chi-restraints excluded: chain g residue 148 ASP Chi-restraints excluded: chain g residue 196 SER Chi-restraints excluded: chain h residue 104 VAL Chi-restraints excluded: chain h residue 124 ASP Chi-restraints excluded: chain i residue 104 VAL Chi-restraints excluded: chain i residue 113 MET Chi-restraints excluded: chain i residue 124 ASP Chi-restraints excluded: chain i residue 192 ARG Chi-restraints excluded: chain j residue 31 ILE Chi-restraints excluded: chain j residue 104 VAL Chi-restraints excluded: chain j residue 244 GLU Chi-restraints excluded: chain k residue 104 VAL Chi-restraints excluded: chain k residue 148 ASP Chi-restraints excluded: chain k residue 196 SER Chi-restraints excluded: chain l residue 104 VAL Chi-restraints excluded: chain l residue 124 ASP Chi-restraints excluded: chain m residue 104 VAL Chi-restraints excluded: chain m residue 113 MET Chi-restraints excluded: chain m residue 124 ASP Chi-restraints excluded: chain m residue 192 ARG Chi-restraints excluded: chain n residue 31 ILE Chi-restraints excluded: chain n residue 104 VAL Chi-restraints excluded: chain o residue 104 VAL Chi-restraints excluded: chain o residue 148 ASP Chi-restraints excluded: chain p residue 104 VAL Chi-restraints excluded: chain p residue 124 ASP Chi-restraints excluded: chain q residue 104 VAL Chi-restraints excluded: chain q residue 113 MET Chi-restraints excluded: chain q residue 124 ASP Chi-restraints excluded: chain q residue 192 ARG Chi-restraints excluded: chain r residue 31 ILE Chi-restraints excluded: chain r residue 104 VAL Chi-restraints excluded: chain s residue 31 ILE Chi-restraints excluded: chain s residue 104 VAL Chi-restraints excluded: chain s residue 218 THR Chi-restraints excluded: chain s residue 244 GLU Chi-restraints excluded: chain t residue 104 VAL Chi-restraints excluded: chain t residue 124 ASP Chi-restraints excluded: chain u residue 104 VAL Chi-restraints excluded: chain u residue 113 MET Chi-restraints excluded: chain u residue 124 ASP Chi-restraints excluded: chain u residue 192 ARG Chi-restraints excluded: chain v residue 31 ILE Chi-restraints excluded: chain v residue 104 VAL Chi-restraints excluded: chain w residue 31 ILE Chi-restraints excluded: chain w residue 104 VAL Chi-restraints excluded: chain w residue 244 GLU Chi-restraints excluded: chain x residue 104 VAL Chi-restraints excluded: chain x residue 148 ASP Chi-restraints excluded: chain x residue 196 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 983 optimal weight: 8.9990 chunk 1318 optimal weight: 10.0000 chunk 379 optimal weight: 10.0000 chunk 1141 optimal weight: 9.9990 chunk 182 optimal weight: 10.0000 chunk 343 optimal weight: 5.9990 chunk 1239 optimal weight: 7.9990 chunk 518 optimal weight: 9.9990 chunk 1272 optimal weight: 7.9990 chunk 156 optimal weight: 10.0000 chunk 228 optimal weight: 9.9990 overall best weight: 8.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 155 GLN ** B 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 155 GLN ** C 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 155 GLN ** D 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 198 GLN ** E 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 155 GLN ** H 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 155 GLN ** I 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 155 GLN ** J 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 198 GLN ** K 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 198 GLN ** L 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 155 GLN ** N 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 155 GLN ** O 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 155 GLN ** P 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 155 GLN ** Q 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 198 GLN ** R 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 155 GLN ** T 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 155 GLN ** U 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 155 GLN ** W 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 155 GLN ** X 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 155 GLN ** Y 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 198 GLN Z 155 GLN ** 0 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0 155 GLN ** 1 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1 155 GLN ** 2 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 2 198 GLN ** 3 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4 155 GLN ** 5 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5 198 GLN ** 6 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 7 155 GLN ** 8 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 155 GLN ** 9 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 9 198 GLN ** a 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 155 GLN ** c 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 155 GLN ** d 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 155 GLN ** e 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 155 GLN ** f 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 198 GLN ** g 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 155 GLN ** i 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** i 155 GLN ** j 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 198 GLN ** k 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 155 GLN ** m 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 155 GLN ** n 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 155 GLN ** o 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p 155 GLN ** q 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 155 GLN ** r 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 155 GLN ** s 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 198 GLN t 155 GLN ** u 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 155 GLN ** v 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 155 GLN ** w 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** w 198 GLN ** x 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 48 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3266 r_free = 0.3266 target = 0.104737 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.2949 r_free = 0.2949 target = 0.083798 restraints weight = 146855.969| |-----------------------------------------------------------------------------| r_work (start): 0.2946 rms_B_bonded: 1.84 r_work: 0.2807 rms_B_bonded: 2.18 restraints_weight: 0.5000 r_work: 0.2683 rms_B_bonded: 3.55 restraints_weight: 0.2500 r_work (final): 0.2683 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8834 moved from start: 0.2285 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.060 123240 Z= 0.554 Angle : 0.665 7.394 168000 Z= 0.352 Chirality : 0.053 0.171 19380 Planarity : 0.006 0.049 22200 Dihedral : 6.023 58.288 17460 Min Nonbonded Distance : 2.166 Molprobity Statistics. All-atom Clashscore : 6.69 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.41 % Favored : 96.59 % Rotamer: Outliers : 1.38 % Allowed : 14.13 % Favored : 84.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.38 (0.06), residues: 15840 helix: 1.38 (0.07), residues: 5340 sheet: 0.29 (0.07), residues: 4680 loop : -0.78 (0.07), residues: 5820 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.002 TRP K 206 HIS 0.006 0.002 HIS b 194 PHE 0.010 0.002 PHE c 149 TYR 0.013 0.002 TYR p 189 ARG 0.011 0.001 ARG 2 192 =============================================================================== Job complete usr+sys time: 62729.61 seconds wall clock time: 1047 minutes 25.80 seconds (62845.80 seconds total)