Starting phenix.real_space_refine on Thu Dec 14 18:54:31 2023 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7o3w_12710/12_2023/7o3w_12710_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7o3w_12710/12_2023/7o3w_12710.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7o3w_12710/12_2023/7o3w_12710.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7o3w_12710/12_2023/7o3w_12710.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7o3w_12710/12_2023/7o3w_12710_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7o3w_12710/12_2023/7o3w_12710_updated.pdb" } resolution = 4.9 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= 0.000 sd= 0.001 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: 5 Type Number sf(0) Gaussians P 28 5.49 5 S 420 5.16 5 C 84140 2.51 5 N 25606 2.21 5 O 28196 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "D PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 5": "OD1" <-> "OD2" Residue "D GLU 23": "OE1" <-> "OE2" Residue "D GLU 38": "OE1" <-> "OE2" Residue "D ASP 39": "OD1" <-> "OD2" Residue "D GLU 53": "OE1" <-> "OE2" Residue "D GLU 54": "OE1" <-> "OE2" Residue "D GLU 58": "OE1" <-> "OE2" Residue "D ARG 60": "NH1" <-> "NH2" Residue "D GLU 67": "OE1" <-> "OE2" Residue "D ARG 93": "NH1" <-> "NH2" Residue "D GLU 116": "OE1" <-> "OE2" Residue "D GLU 126": "OE1" <-> "OE2" Residue "D GLU 151": "OE1" <-> "OE2" Residue "D PHE 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 169": "OE1" <-> "OE2" Residue "D GLU 172": "OE1" <-> "OE2" Residue "D ASP 177": "OD1" <-> "OD2" Residue "D GLU 187": "OE1" <-> "OE2" Residue "D GLU 207": "OE1" <-> "OE2" Residue "C PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 5": "OD1" <-> "OD2" Residue "C ASP 17": "OD1" <-> "OD2" Residue "C ASP 24": "OD1" <-> "OD2" Residue "C GLU 30": "OE1" <-> "OE2" Residue "C ASP 35": "OD1" <-> "OD2" Residue "C ASP 39": "OD1" <-> "OD2" Residue "C GLU 53": "OE1" <-> "OE2" Residue "C GLU 54": "OE1" <-> "OE2" Residue "C GLU 84": "OE1" <-> "OE2" Residue "C GLU 89": "OE1" <-> "OE2" Residue "C ASP 99": "OD1" <-> "OD2" Residue "C GLU 116": "OE1" <-> "OE2" Residue "C GLU 126": "OE1" <-> "OE2" Residue "C PHE 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 169": "OE1" <-> "OE2" Residue "C GLU 201": "OE1" <-> "OE2" Residue "E PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 5": "OD1" <-> "OD2" Residue "E ASP 17": "OD1" <-> "OD2" Residue "E GLU 23": "OE1" <-> "OE2" Residue "E GLU 26": "OE1" <-> "OE2" Residue "E GLU 38": "OE1" <-> "OE2" Residue "E GLU 54": "OE1" <-> "OE2" Residue "E GLU 72": "OE1" <-> "OE2" Residue "E ASP 73": "OD1" <-> "OD2" Residue "E GLU 84": "OE1" <-> "OE2" Residue "E GLU 89": "OE1" <-> "OE2" Residue "E ASP 99": "OD1" <-> "OD2" Residue "E TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 126": "OE1" <-> "OE2" Residue "E GLU 131": "OE1" <-> "OE2" Residue "E GLU 151": "OE1" <-> "OE2" Residue "E GLU 169": "OE1" <-> "OE2" Residue "E GLU 172": "OE1" <-> "OE2" Residue "E ASP 177": "OD1" <-> "OD2" Residue "E GLU 179": "OE1" <-> "OE2" Residue "E GLU 187": "OE1" <-> "OE2" Residue "E PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 194": "OE1" <-> "OE2" Residue "E ASP 208": "OD1" <-> "OD2" Residue "F GLU 23": "OE1" <-> "OE2" Residue "F ASP 24": "OD1" <-> "OD2" Residue "F GLU 26": "OE1" <-> "OE2" Residue "F GLU 30": "OE1" <-> "OE2" Residue "F ASP 35": "OD1" <-> "OD2" Residue "F GLU 53": "OE1" <-> "OE2" Residue "F ASP 64": "OD1" <-> "OD2" Residue "F GLU 72": "OE1" <-> "OE2" Residue "F GLU 89": "OE1" <-> "OE2" Residue "F ASP 99": "OD1" <-> "OD2" Residue "F GLU 126": "OE1" <-> "OE2" Residue "F GLU 131": "OE1" <-> "OE2" Residue "F PHE 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 177": "OD1" <-> "OD2" Residue "F GLU 187": "OE1" <-> "OE2" Residue "F PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 5": "OD1" <-> "OD2" Residue "A ASP 24": "OD1" <-> "OD2" Residue "A GLU 26": "OE1" <-> "OE2" Residue "A ASP 39": "OD1" <-> "OD2" Residue "A GLU 53": "OE1" <-> "OE2" Residue "A GLU 54": "OE1" <-> "OE2" Residue "A GLU 67": "OE1" <-> "OE2" Residue "A GLU 84": "OE1" <-> "OE2" Residue "A TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 172": "OE1" <-> "OE2" Residue "A PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 201": "OE1" <-> "OE2" Residue "A GLU 209": "OE1" <-> "OE2" Residue "B ASP 5": "OD1" <-> "OD2" Residue "B ASP 24": "OD1" <-> "OD2" Residue "B GLU 67": "OE1" <-> "OE2" Residue "B GLU 72": "OE1" <-> "OE2" Residue "B GLU 89": "OE1" <-> "OE2" Residue "B TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 116": "OE1" <-> "OE2" Residue "B GLU 169": "OE1" <-> "OE2" Residue "B ARG 170": "NH1" <-> "NH2" Residue "B GLU 172": "OE1" <-> "OE2" Residue "B GLU 179": "OE1" <-> "OE2" Residue "B PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 201": "OE1" <-> "OE2" Residue "B GLU 207": "OE1" <-> "OE2" Residue "B ASP 208": "OD1" <-> "OD2" Residue "B GLU 209": "OE1" <-> "OE2" Residue "G PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 5": "OD1" <-> "OD2" Residue "G GLU 23": "OE1" <-> "OE2" Residue "G GLU 38": "OE1" <-> "OE2" Residue "G ASP 39": "OD1" <-> "OD2" Residue "G GLU 53": "OE1" <-> "OE2" Residue "G GLU 54": "OE1" <-> "OE2" Residue "G GLU 58": "OE1" <-> "OE2" Residue "G ARG 60": "NH1" <-> "NH2" Residue "G GLU 67": "OE1" <-> "OE2" Residue "G ARG 93": "NH1" <-> "NH2" Residue "G GLU 116": "OE1" <-> "OE2" Residue "G GLU 126": "OE1" <-> "OE2" Residue "G GLU 151": "OE1" <-> "OE2" Residue "G PHE 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 169": "OE1" <-> "OE2" Residue "G GLU 172": "OE1" <-> "OE2" Residue "G ASP 177": "OD1" <-> "OD2" Residue "G GLU 187": "OE1" <-> "OE2" Residue "G GLU 207": "OE1" <-> "OE2" Residue "H PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 5": "OD1" <-> "OD2" Residue "H ASP 17": "OD1" <-> "OD2" Residue "H ASP 24": "OD1" <-> "OD2" Residue "H GLU 30": "OE1" <-> "OE2" Residue "H ASP 35": "OD1" <-> "OD2" Residue "H ASP 39": "OD1" <-> "OD2" Residue "H GLU 53": "OE1" <-> "OE2" Residue "H GLU 54": "OE1" <-> "OE2" Residue "H GLU 84": "OE1" <-> "OE2" Residue "H GLU 89": "OE1" <-> "OE2" Residue "H ASP 99": "OD1" <-> "OD2" Residue "H GLU 116": "OE1" <-> "OE2" Residue "H GLU 126": "OE1" <-> "OE2" Residue "H PHE 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 169": "OE1" <-> "OE2" Residue "H GLU 201": "OE1" <-> "OE2" Residue "I PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 5": "OD1" <-> "OD2" Residue "I ASP 17": "OD1" <-> "OD2" Residue "I GLU 23": "OE1" <-> "OE2" Residue "I GLU 26": "OE1" <-> "OE2" Residue "I GLU 38": "OE1" <-> "OE2" Residue "I GLU 54": "OE1" <-> "OE2" Residue "I GLU 72": "OE1" <-> "OE2" Residue "I ASP 73": "OD1" <-> "OD2" Residue "I GLU 84": "OE1" <-> "OE2" Residue "I GLU 89": "OE1" <-> "OE2" Residue "I ASP 99": "OD1" <-> "OD2" Residue "I TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 126": "OE1" <-> "OE2" Residue "I GLU 131": "OE1" <-> "OE2" Residue "I GLU 151": "OE1" <-> "OE2" Residue "I GLU 169": "OE1" <-> "OE2" Residue "I GLU 172": "OE1" <-> "OE2" Residue "I ASP 177": "OD1" <-> "OD2" Residue "I GLU 179": "OE1" <-> "OE2" Residue "I GLU 187": "OE1" <-> "OE2" Residue "I PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 194": "OE1" <-> "OE2" Residue "I ASP 208": "OD1" <-> "OD2" Residue "J GLU 23": "OE1" <-> "OE2" Residue "J ASP 24": "OD1" <-> "OD2" Residue "J GLU 26": "OE1" <-> "OE2" Residue "J GLU 30": "OE1" <-> "OE2" Residue "J ASP 35": "OD1" <-> "OD2" Residue "J GLU 53": "OE1" <-> "OE2" Residue "J ASP 64": "OD1" <-> "OD2" Residue "J GLU 72": "OE1" <-> "OE2" Residue "J GLU 89": "OE1" <-> "OE2" Residue "J ASP 99": "OD1" <-> "OD2" Residue "J GLU 126": "OE1" <-> "OE2" Residue "J GLU 131": "OE1" <-> "OE2" Residue "J PHE 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 177": "OD1" <-> "OD2" Residue "J GLU 187": "OE1" <-> "OE2" Residue "J PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 5": "OD1" <-> "OD2" Residue "K ASP 24": "OD1" <-> "OD2" Residue "K GLU 26": "OE1" <-> "OE2" Residue "K ASP 39": "OD1" <-> "OD2" Residue "K GLU 53": "OE1" <-> "OE2" Residue "K GLU 54": "OE1" <-> "OE2" Residue "K GLU 67": "OE1" <-> "OE2" Residue "K GLU 84": "OE1" <-> "OE2" Residue "K TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 172": "OE1" <-> "OE2" Residue "K PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 201": "OE1" <-> "OE2" Residue "K GLU 209": "OE1" <-> "OE2" Residue "L ASP 5": "OD1" <-> "OD2" Residue "L ASP 24": "OD1" <-> "OD2" Residue "L GLU 67": "OE1" <-> "OE2" Residue "L GLU 72": "OE1" <-> "OE2" Residue "L GLU 89": "OE1" <-> "OE2" Residue "L TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 116": "OE1" <-> "OE2" Residue "L GLU 169": "OE1" <-> "OE2" Residue "L ARG 170": "NH1" <-> "NH2" Residue "L GLU 172": "OE1" <-> "OE2" Residue "L GLU 179": "OE1" <-> "OE2" Residue "L PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 201": "OE1" <-> "OE2" Residue "L GLU 207": "OE1" <-> "OE2" Residue "L ASP 208": "OD1" <-> "OD2" Residue "L GLU 209": "OE1" <-> "OE2" Residue "M PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 5": "OD1" <-> "OD2" Residue "M GLU 23": "OE1" <-> "OE2" Residue "M GLU 38": "OE1" <-> "OE2" Residue "M ASP 39": "OD1" <-> "OD2" Residue "M GLU 53": "OE1" <-> "OE2" Residue "M GLU 54": "OE1" <-> "OE2" Residue "M GLU 58": "OE1" <-> "OE2" Residue "M ARG 60": "NH1" <-> "NH2" Residue "M GLU 67": "OE1" <-> "OE2" Residue "M ARG 93": "NH1" <-> "NH2" Residue "M GLU 116": "OE1" <-> "OE2" Residue "M GLU 126": "OE1" <-> "OE2" Residue "M GLU 151": "OE1" <-> "OE2" Residue "M PHE 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 169": "OE1" <-> "OE2" Residue "M GLU 172": "OE1" <-> "OE2" Residue "M ASP 177": "OD1" <-> "OD2" Residue "M GLU 187": "OE1" <-> "OE2" Residue "M GLU 207": "OE1" <-> "OE2" Residue "N PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 5": "OD1" <-> "OD2" Residue "N ASP 17": "OD1" <-> "OD2" Residue "N ASP 24": "OD1" <-> "OD2" Residue "N GLU 30": "OE1" <-> "OE2" Residue "N ASP 35": "OD1" <-> "OD2" Residue "N ASP 39": "OD1" <-> "OD2" Residue "N GLU 53": "OE1" <-> "OE2" Residue "N GLU 54": "OE1" <-> "OE2" Residue "N GLU 84": "OE1" <-> "OE2" Residue "N GLU 89": "OE1" <-> "OE2" Residue "N ASP 99": "OD1" <-> "OD2" Residue "N GLU 116": "OE1" <-> "OE2" Residue "N GLU 126": "OE1" <-> "OE2" Residue "N PHE 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 169": "OE1" <-> "OE2" Residue "N GLU 201": "OE1" <-> "OE2" Residue "O PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 5": "OD1" <-> "OD2" Residue "O ASP 17": "OD1" <-> "OD2" Residue "O GLU 23": "OE1" <-> "OE2" Residue "O GLU 26": "OE1" <-> "OE2" Residue "O GLU 38": "OE1" <-> "OE2" Residue "O GLU 54": "OE1" <-> "OE2" Residue "O GLU 72": "OE1" <-> "OE2" Residue "O ASP 73": "OD1" <-> "OD2" Residue "O GLU 84": "OE1" <-> "OE2" Residue "O GLU 89": "OE1" <-> "OE2" Residue "O ASP 99": "OD1" <-> "OD2" Residue "O TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 126": "OE1" <-> "OE2" Residue "O GLU 131": "OE1" <-> "OE2" Residue "O GLU 151": "OE1" <-> "OE2" Residue "O GLU 169": "OE1" <-> "OE2" Residue "O GLU 172": "OE1" <-> "OE2" Residue "O ASP 177": "OD1" <-> "OD2" Residue "O GLU 179": "OE1" <-> "OE2" Residue "O GLU 187": "OE1" <-> "OE2" Residue "O PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 194": "OE1" <-> "OE2" Residue "O ASP 208": "OD1" <-> "OD2" Residue "P GLU 23": "OE1" <-> "OE2" Residue "P ASP 24": "OD1" <-> "OD2" Residue "P GLU 26": "OE1" <-> "OE2" Residue "P GLU 30": "OE1" <-> "OE2" Residue "P ASP 35": "OD1" <-> "OD2" Residue "P GLU 53": "OE1" <-> "OE2" Residue "P ASP 64": "OD1" <-> "OD2" Residue "P GLU 72": "OE1" <-> "OE2" Residue "P GLU 89": "OE1" <-> "OE2" Residue "P ASP 99": "OD1" <-> "OD2" Residue "P GLU 126": "OE1" <-> "OE2" Residue "P GLU 131": "OE1" <-> "OE2" Residue "P PHE 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ASP 177": "OD1" <-> "OD2" Residue "P GLU 187": "OE1" <-> "OE2" Residue "P PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 5": "OD1" <-> "OD2" Residue "Q ASP 24": "OD1" <-> "OD2" Residue "Q GLU 26": "OE1" <-> "OE2" Residue "Q ASP 39": "OD1" <-> "OD2" Residue "Q GLU 53": "OE1" <-> "OE2" Residue "Q GLU 54": "OE1" <-> "OE2" Residue "Q GLU 67": "OE1" <-> "OE2" Residue "Q GLU 84": "OE1" <-> "OE2" Residue "Q TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 172": "OE1" <-> "OE2" Residue "Q PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 201": "OE1" <-> "OE2" Residue "Q GLU 209": "OE1" <-> "OE2" Residue "R ASP 5": "OD1" <-> "OD2" Residue "R ASP 24": "OD1" <-> "OD2" Residue "R GLU 67": "OE1" <-> "OE2" Residue "R GLU 72": "OE1" <-> "OE2" Residue "R GLU 89": "OE1" <-> "OE2" Residue "R TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 116": "OE1" <-> "OE2" Residue "R GLU 169": "OE1" <-> "OE2" Residue "R ARG 170": "NH1" <-> "NH2" Residue "R GLU 172": "OE1" <-> "OE2" Residue "R GLU 179": "OE1" <-> "OE2" Residue "R PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 201": "OE1" <-> "OE2" Residue "R GLU 207": "OE1" <-> "OE2" Residue "R ASP 208": "OD1" <-> "OD2" Residue "R GLU 209": "OE1" <-> "OE2" Residue "S PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 5": "OD1" <-> "OD2" Residue "S GLU 23": "OE1" <-> "OE2" Residue "S GLU 38": "OE1" <-> "OE2" Residue "S ASP 39": "OD1" <-> "OD2" Residue "S GLU 53": "OE1" <-> "OE2" Residue "S GLU 54": "OE1" <-> "OE2" Residue "S GLU 58": "OE1" <-> "OE2" Residue "S ARG 60": "NH1" <-> "NH2" Residue "S GLU 67": "OE1" <-> "OE2" Residue "S ARG 93": "NH1" <-> "NH2" Residue "S GLU 116": "OE1" <-> "OE2" Residue "S GLU 126": "OE1" <-> "OE2" Residue "S GLU 151": "OE1" <-> "OE2" Residue "S PHE 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 169": "OE1" <-> "OE2" Residue "S GLU 172": "OE1" <-> "OE2" Residue "S ASP 177": "OD1" <-> "OD2" Residue "S GLU 187": "OE1" <-> "OE2" Residue "S GLU 207": "OE1" <-> "OE2" Residue "T PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 5": "OD1" <-> "OD2" Residue "T ASP 17": "OD1" <-> "OD2" Residue "T ASP 24": "OD1" <-> "OD2" Residue "T GLU 30": "OE1" <-> "OE2" Residue "T ASP 35": "OD1" <-> "OD2" Residue "T ASP 39": "OD1" <-> "OD2" Residue "T GLU 53": "OE1" <-> "OE2" Residue "T GLU 54": "OE1" <-> "OE2" Residue "T GLU 84": "OE1" <-> "OE2" Residue "T GLU 89": "OE1" <-> "OE2" Residue "T ASP 99": "OD1" <-> "OD2" Residue "T GLU 116": "OE1" <-> "OE2" Residue "T GLU 126": "OE1" <-> "OE2" Residue "T PHE 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 169": "OE1" <-> "OE2" Residue "T GLU 201": "OE1" <-> "OE2" Residue "U PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 5": "OD1" <-> "OD2" Residue "U ASP 17": "OD1" <-> "OD2" Residue "U GLU 23": "OE1" <-> "OE2" Residue "U GLU 26": "OE1" <-> "OE2" Residue "U GLU 38": "OE1" <-> "OE2" Residue "U GLU 54": "OE1" <-> "OE2" Residue "U GLU 72": "OE1" <-> "OE2" Residue "U ASP 73": "OD1" <-> "OD2" Residue "U GLU 84": "OE1" <-> "OE2" Residue "U GLU 89": "OE1" <-> "OE2" Residue "U ASP 99": "OD1" <-> "OD2" Residue "U TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 126": "OE1" <-> "OE2" Residue "U GLU 131": "OE1" <-> "OE2" Residue "U GLU 151": "OE1" <-> "OE2" Residue "U GLU 169": "OE1" <-> "OE2" Residue "U GLU 172": "OE1" <-> "OE2" Residue "U ASP 177": "OD1" <-> "OD2" Residue "U GLU 179": "OE1" <-> "OE2" Residue "U GLU 187": "OE1" <-> "OE2" Residue "U PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 194": "OE1" <-> "OE2" Residue "U ASP 208": "OD1" <-> "OD2" Residue "V GLU 23": "OE1" <-> "OE2" Residue "V ASP 24": "OD1" <-> "OD2" Residue "V GLU 26": "OE1" <-> "OE2" Residue "V GLU 30": "OE1" <-> "OE2" Residue "V ASP 35": "OD1" <-> "OD2" Residue "V GLU 53": "OE1" <-> "OE2" Residue "V ASP 64": "OD1" <-> "OD2" Residue "V GLU 72": "OE1" <-> "OE2" Residue "V GLU 89": "OE1" <-> "OE2" Residue "V ASP 99": "OD1" <-> "OD2" Residue "V GLU 126": "OE1" <-> "OE2" Residue "V GLU 131": "OE1" <-> "OE2" Residue "V PHE 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ASP 177": "OD1" <-> "OD2" Residue "V GLU 187": "OE1" <-> "OE2" Residue "V PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ASP 5": "OD1" <-> "OD2" Residue "W ASP 24": "OD1" <-> "OD2" Residue "W GLU 26": "OE1" <-> "OE2" Residue "W ASP 39": "OD1" <-> "OD2" Residue "W GLU 53": "OE1" <-> "OE2" Residue "W GLU 54": "OE1" <-> "OE2" Residue "W GLU 67": "OE1" <-> "OE2" Residue "W GLU 84": "OE1" <-> "OE2" Residue "W TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 172": "OE1" <-> "OE2" Residue "W PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 201": "OE1" <-> "OE2" Residue "W GLU 209": "OE1" <-> "OE2" Residue "X ASP 5": "OD1" <-> "OD2" Residue "X ASP 24": "OD1" <-> "OD2" Residue "X GLU 67": "OE1" <-> "OE2" Residue "X GLU 72": "OE1" <-> "OE2" Residue "X GLU 89": "OE1" <-> "OE2" Residue "X TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 116": "OE1" <-> "OE2" Residue "X GLU 169": "OE1" <-> "OE2" Residue "X ARG 170": "NH1" <-> "NH2" Residue "X GLU 172": "OE1" <-> "OE2" Residue "X GLU 179": "OE1" <-> "OE2" Residue "X PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 201": "OE1" <-> "OE2" Residue "X GLU 207": "OE1" <-> "OE2" Residue "X ASP 208": "OD1" <-> "OD2" Residue "X GLU 209": "OE1" <-> "OE2" Residue "Y PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ASP 5": "OD1" <-> "OD2" Residue "Y GLU 23": "OE1" <-> "OE2" Residue "Y GLU 38": "OE1" <-> "OE2" Residue "Y ASP 39": "OD1" <-> "OD2" Residue "Y GLU 53": "OE1" <-> "OE2" Residue "Y GLU 54": "OE1" <-> "OE2" Residue "Y GLU 58": "OE1" <-> "OE2" Residue "Y ARG 60": "NH1" <-> "NH2" Residue "Y GLU 67": "OE1" <-> "OE2" Residue "Y ARG 93": "NH1" <-> "NH2" Residue "Y GLU 116": "OE1" <-> "OE2" Residue "Y GLU 126": "OE1" <-> "OE2" Residue "Y GLU 151": "OE1" <-> "OE2" Residue "Y PHE 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y GLU 169": "OE1" <-> "OE2" Residue "Y GLU 172": "OE1" <-> "OE2" Residue "Y ASP 177": "OD1" <-> "OD2" Residue "Y GLU 187": "OE1" <-> "OE2" Residue "Y GLU 207": "OE1" <-> "OE2" Residue "Z PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ASP 5": "OD1" <-> "OD2" Residue "Z ASP 17": "OD1" <-> "OD2" Residue "Z ASP 24": "OD1" <-> "OD2" Residue "Z GLU 30": "OE1" <-> "OE2" Residue "Z ASP 35": "OD1" <-> "OD2" Residue "Z ASP 39": "OD1" <-> "OD2" Residue "Z GLU 53": "OE1" <-> "OE2" Residue "Z GLU 54": "OE1" <-> "OE2" Residue "Z GLU 84": "OE1" <-> "OE2" Residue "Z GLU 89": "OE1" <-> "OE2" Residue "Z ASP 99": "OD1" <-> "OD2" Residue "Z GLU 116": "OE1" <-> "OE2" Residue "Z GLU 126": "OE1" <-> "OE2" Residue "Z PHE 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 169": "OE1" <-> "OE2" Residue "Z GLU 201": "OE1" <-> "OE2" Residue "0 PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 ASP 5": "OD1" <-> "OD2" Residue "0 ASP 17": "OD1" <-> "OD2" Residue "0 GLU 23": "OE1" <-> "OE2" Residue "0 GLU 26": "OE1" <-> "OE2" Residue "0 GLU 38": "OE1" <-> "OE2" Residue "0 GLU 54": "OE1" <-> "OE2" Residue "0 GLU 72": "OE1" <-> "OE2" Residue "0 ASP 73": "OD1" <-> "OD2" Residue "0 GLU 84": "OE1" <-> "OE2" Residue "0 GLU 89": "OE1" <-> "OE2" Residue "0 ASP 99": "OD1" <-> "OD2" Residue "0 TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 GLU 126": "OE1" <-> "OE2" Residue "0 GLU 131": "OE1" <-> "OE2" Residue "0 GLU 151": "OE1" <-> "OE2" Residue "0 GLU 169": "OE1" <-> "OE2" Residue "0 GLU 172": "OE1" <-> "OE2" Residue "0 ASP 177": "OD1" <-> "OD2" Residue "0 GLU 179": "OE1" <-> "OE2" Residue "0 GLU 187": "OE1" <-> "OE2" Residue "0 PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 GLU 194": "OE1" <-> "OE2" Residue "0 ASP 208": "OD1" <-> "OD2" Residue "1 GLU 23": "OE1" <-> "OE2" Residue "1 ASP 24": "OD1" <-> "OD2" Residue "1 GLU 26": "OE1" <-> "OE2" Residue "1 GLU 30": "OE1" <-> "OE2" Residue "1 ASP 35": "OD1" <-> "OD2" Residue "1 GLU 53": "OE1" <-> "OE2" Residue "1 ASP 64": "OD1" <-> "OD2" Residue "1 GLU 72": "OE1" <-> "OE2" Residue "1 GLU 89": "OE1" <-> "OE2" Residue "1 ASP 99": "OD1" <-> "OD2" Residue "1 GLU 126": "OE1" <-> "OE2" Residue "1 GLU 131": "OE1" <-> "OE2" Residue "1 PHE 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ASP 177": "OD1" <-> "OD2" Residue "1 GLU 187": "OE1" <-> "OE2" Residue "1 PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ASP 5": "OD1" <-> "OD2" Residue "2 ASP 24": "OD1" <-> "OD2" Residue "2 GLU 26": "OE1" <-> "OE2" Residue "2 ASP 39": "OD1" <-> "OD2" Residue "2 GLU 53": "OE1" <-> "OE2" Residue "2 GLU 54": "OE1" <-> "OE2" Residue "2 GLU 67": "OE1" <-> "OE2" Residue "2 GLU 84": "OE1" <-> "OE2" Residue "2 TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 GLU 172": "OE1" <-> "OE2" Residue "2 PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 GLU 201": "OE1" <-> "OE2" Residue "2 GLU 209": "OE1" <-> "OE2" Residue "3 ASP 5": "OD1" <-> "OD2" Residue "3 ASP 24": "OD1" <-> "OD2" Residue "3 GLU 67": "OE1" <-> "OE2" Residue "3 GLU 72": "OE1" <-> "OE2" Residue "3 GLU 89": "OE1" <-> "OE2" Residue "3 TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 GLU 116": "OE1" <-> "OE2" Residue "3 GLU 169": "OE1" <-> "OE2" Residue "3 ARG 170": "NH1" <-> "NH2" Residue "3 GLU 172": "OE1" <-> "OE2" Residue "3 GLU 179": "OE1" <-> "OE2" Residue "3 PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 GLU 201": "OE1" <-> "OE2" Residue "3 GLU 207": "OE1" <-> "OE2" Residue "3 ASP 208": "OD1" <-> "OD2" Residue "3 GLU 209": "OE1" <-> "OE2" Residue "4 PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ASP 5": "OD1" <-> "OD2" Residue "4 GLU 23": "OE1" <-> "OE2" Residue "4 GLU 38": "OE1" <-> "OE2" Residue "4 ASP 39": "OD1" <-> "OD2" Residue "4 GLU 53": "OE1" <-> "OE2" Residue "4 GLU 54": "OE1" <-> "OE2" Residue "4 GLU 58": "OE1" <-> "OE2" Residue "4 ARG 60": "NH1" <-> "NH2" Residue "4 GLU 67": "OE1" <-> "OE2" Residue "4 ARG 93": "NH1" <-> "NH2" Residue "4 GLU 116": "OE1" <-> "OE2" Residue "4 GLU 126": "OE1" <-> "OE2" Residue "4 GLU 151": "OE1" <-> "OE2" Residue "4 PHE 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 GLU 169": "OE1" <-> "OE2" Residue "4 GLU 172": "OE1" <-> "OE2" Residue "4 ASP 177": "OD1" <-> "OD2" Residue "4 GLU 187": "OE1" <-> "OE2" Residue "4 GLU 207": "OE1" <-> "OE2" Residue "5 PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ASP 5": "OD1" <-> "OD2" Residue "5 ASP 17": "OD1" <-> "OD2" Residue "5 ASP 24": "OD1" <-> "OD2" Residue "5 GLU 30": "OE1" <-> "OE2" Residue "5 ASP 35": "OD1" <-> "OD2" Residue "5 ASP 39": "OD1" <-> "OD2" Residue "5 GLU 53": "OE1" <-> "OE2" Residue "5 GLU 54": "OE1" <-> "OE2" Residue "5 GLU 84": "OE1" <-> "OE2" Residue "5 GLU 89": "OE1" <-> "OE2" Residue "5 ASP 99": "OD1" <-> "OD2" Residue "5 GLU 116": "OE1" <-> "OE2" Residue "5 GLU 126": "OE1" <-> "OE2" Residue "5 PHE 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 GLU 169": "OE1" <-> "OE2" Residue "5 GLU 201": "OE1" <-> "OE2" Residue "6 PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 ASP 5": "OD1" <-> "OD2" Residue "6 ASP 17": "OD1" <-> "OD2" Residue "6 GLU 23": "OE1" <-> "OE2" Residue "6 GLU 26": "OE1" <-> "OE2" Residue "6 GLU 38": "OE1" <-> "OE2" Residue "6 GLU 54": "OE1" <-> "OE2" Residue "6 GLU 72": "OE1" <-> "OE2" Residue "6 ASP 73": "OD1" <-> "OD2" Residue "6 GLU 84": "OE1" <-> "OE2" Residue "6 GLU 89": "OE1" <-> "OE2" Residue "6 ASP 99": "OD1" <-> "OD2" Residue "6 TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 GLU 126": "OE1" <-> "OE2" Residue "6 GLU 131": "OE1" <-> "OE2" Residue "6 GLU 151": "OE1" <-> "OE2" Residue "6 GLU 169": "OE1" <-> "OE2" Residue "6 GLU 172": "OE1" <-> "OE2" Residue "6 ASP 177": "OD1" <-> "OD2" Residue "6 GLU 179": "OE1" <-> "OE2" Residue "6 GLU 187": "OE1" <-> "OE2" Residue "6 PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 GLU 194": "OE1" <-> "OE2" Residue "6 ASP 208": "OD1" <-> "OD2" Residue "7 GLU 23": "OE1" <-> "OE2" Residue "7 ASP 24": "OD1" <-> "OD2" Residue "7 GLU 26": "OE1" <-> "OE2" Residue "7 GLU 30": "OE1" <-> "OE2" Residue "7 ASP 35": "OD1" <-> "OD2" Residue "7 GLU 53": "OE1" <-> "OE2" Residue "7 ASP 64": "OD1" <-> "OD2" Residue "7 GLU 72": "OE1" <-> "OE2" Residue "7 GLU 89": "OE1" <-> "OE2" Residue "7 ASP 99": "OD1" <-> "OD2" Residue "7 GLU 126": "OE1" <-> "OE2" Residue "7 GLU 131": "OE1" <-> "OE2" Residue "7 PHE 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 ASP 177": "OD1" <-> "OD2" Residue "7 GLU 187": "OE1" <-> "OE2" Residue "7 PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 ASP 5": "OD1" <-> "OD2" Residue "8 ASP 24": "OD1" <-> "OD2" Residue "8 GLU 26": "OE1" <-> "OE2" Residue "8 ASP 39": "OD1" <-> "OD2" Residue "8 GLU 53": "OE1" <-> "OE2" Residue "8 GLU 54": "OE1" <-> "OE2" Residue "8 GLU 67": "OE1" <-> "OE2" Residue "8 GLU 84": "OE1" <-> "OE2" Residue "8 TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 GLU 172": "OE1" <-> "OE2" Residue "8 PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 GLU 201": "OE1" <-> "OE2" Residue "8 GLU 209": "OE1" <-> "OE2" Residue "9 ASP 5": "OD1" <-> "OD2" Residue "9 ASP 24": "OD1" <-> "OD2" Residue "9 GLU 67": "OE1" <-> "OE2" Residue "9 GLU 72": "OE1" <-> "OE2" Residue "9 GLU 89": "OE1" <-> "OE2" Residue "9 TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 GLU 116": "OE1" <-> "OE2" Residue "9 GLU 169": "OE1" <-> "OE2" Residue "9 ARG 170": "NH1" <-> "NH2" Residue "9 GLU 172": "OE1" <-> "OE2" Residue "9 GLU 179": "OE1" <-> "OE2" Residue "9 PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 GLU 201": "OE1" <-> "OE2" Residue "9 GLU 207": "OE1" <-> "OE2" Residue "9 ASP 208": "OD1" <-> "OD2" Residue "9 GLU 209": "OE1" <-> "OE2" Residue "a PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 5": "OD1" <-> "OD2" Residue "a GLU 23": "OE1" <-> "OE2" Residue "a GLU 38": "OE1" <-> "OE2" Residue "a ASP 39": "OD1" <-> "OD2" Residue "a GLU 53": "OE1" <-> "OE2" Residue "a GLU 54": "OE1" <-> "OE2" Residue "a GLU 58": "OE1" <-> "OE2" Residue "a ARG 60": "NH1" <-> "NH2" Residue "a GLU 67": "OE1" <-> "OE2" Residue "a ARG 93": "NH1" <-> "NH2" Residue "a GLU 116": "OE1" <-> "OE2" Residue "a GLU 126": "OE1" <-> "OE2" Residue "a GLU 151": "OE1" <-> "OE2" Residue "a PHE 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 169": "OE1" <-> "OE2" Residue "a GLU 172": "OE1" <-> "OE2" Residue "a ASP 177": "OD1" <-> "OD2" Residue "a GLU 187": "OE1" <-> "OE2" Residue "a GLU 207": "OE1" <-> "OE2" Residue "b PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 5": "OD1" <-> "OD2" Residue "b ASP 17": "OD1" <-> "OD2" Residue "b ASP 24": "OD1" <-> "OD2" Residue "b GLU 30": "OE1" <-> "OE2" Residue "b ASP 35": "OD1" <-> "OD2" Residue "b ASP 39": "OD1" <-> "OD2" Residue "b GLU 53": "OE1" <-> "OE2" Residue "b GLU 54": "OE1" <-> "OE2" Residue "b GLU 84": "OE1" <-> "OE2" Residue "b GLU 89": "OE1" <-> "OE2" Residue "b ASP 99": "OD1" <-> "OD2" Residue "b GLU 116": "OE1" <-> "OE2" Residue "b GLU 126": "OE1" <-> "OE2" Residue "b PHE 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 169": "OE1" <-> "OE2" Residue "b GLU 201": "OE1" <-> "OE2" Residue "c PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 5": "OD1" <-> "OD2" Residue "c ASP 17": "OD1" <-> "OD2" Residue "c GLU 23": "OE1" <-> "OE2" Residue "c GLU 26": "OE1" <-> "OE2" Residue "c GLU 38": "OE1" <-> "OE2" Residue "c GLU 54": "OE1" <-> "OE2" Residue "c GLU 72": "OE1" <-> "OE2" Residue "c ASP 73": "OD1" <-> "OD2" Residue "c GLU 84": "OE1" <-> "OE2" Residue "c GLU 89": "OE1" <-> "OE2" Residue "c ASP 99": "OD1" <-> "OD2" Residue "c TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c GLU 126": "OE1" <-> "OE2" Residue "c GLU 131": "OE1" <-> "OE2" Residue "c GLU 151": "OE1" <-> "OE2" Residue "c GLU 169": "OE1" <-> "OE2" Residue "c GLU 172": "OE1" <-> "OE2" Residue "c ASP 177": "OD1" <-> "OD2" Residue "c GLU 179": "OE1" <-> "OE2" Residue "c GLU 187": "OE1" <-> "OE2" Residue "c PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c GLU 194": "OE1" <-> "OE2" Residue "c ASP 208": "OD1" <-> "OD2" Residue "d GLU 23": "OE1" <-> "OE2" Residue "d ASP 24": "OD1" <-> "OD2" Residue "d GLU 26": "OE1" <-> "OE2" Residue "d GLU 30": "OE1" <-> "OE2" Residue "d ASP 35": "OD1" <-> "OD2" Residue "d GLU 53": "OE1" <-> "OE2" Residue "d ASP 64": "OD1" <-> "OD2" Residue "d GLU 72": "OE1" <-> "OE2" Residue "d GLU 89": "OE1" <-> "OE2" Residue "d ASP 99": "OD1" <-> "OD2" Residue "d GLU 126": "OE1" <-> "OE2" Residue "d GLU 131": "OE1" <-> "OE2" Residue "d PHE 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ASP 177": "OD1" <-> "OD2" Residue "d GLU 187": "OE1" <-> "OE2" Residue "d PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ASP 5": "OD1" <-> "OD2" Residue "e ASP 24": "OD1" <-> "OD2" Residue "e GLU 26": "OE1" <-> "OE2" Residue "e ASP 39": "OD1" <-> "OD2" Residue "e GLU 53": "OE1" <-> "OE2" Residue "e GLU 54": "OE1" <-> "OE2" Residue "e GLU 67": "OE1" <-> "OE2" Residue "e GLU 84": "OE1" <-> "OE2" Residue "e TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 172": "OE1" <-> "OE2" Residue "e PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 201": "OE1" <-> "OE2" Residue "e GLU 209": "OE1" <-> "OE2" Residue "f ASP 5": "OD1" <-> "OD2" Residue "f ASP 24": "OD1" <-> "OD2" Residue "f GLU 67": "OE1" <-> "OE2" Residue "f GLU 72": "OE1" <-> "OE2" Residue "f GLU 89": "OE1" <-> "OE2" Residue "f TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f GLU 116": "OE1" <-> "OE2" Residue "f GLU 169": "OE1" <-> "OE2" Residue "f ARG 170": "NH1" <-> "NH2" Residue "f GLU 172": "OE1" <-> "OE2" Residue "f GLU 179": "OE1" <-> "OE2" Residue "f PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f GLU 201": "OE1" <-> "OE2" Residue "f GLU 207": "OE1" <-> "OE2" Residue "f ASP 208": "OD1" <-> "OD2" Residue "f GLU 209": "OE1" <-> "OE2" Residue "g PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ASP 5": "OD1" <-> "OD2" Residue "g GLU 23": "OE1" <-> "OE2" Residue "g GLU 38": "OE1" <-> "OE2" Residue "g ASP 39": "OD1" <-> "OD2" Residue "g GLU 53": "OE1" <-> "OE2" Residue "g GLU 54": "OE1" <-> "OE2" Residue "g GLU 58": "OE1" <-> "OE2" Residue "g ARG 60": "NH1" <-> "NH2" Residue "g GLU 67": "OE1" <-> "OE2" Residue "g ARG 93": "NH1" <-> "NH2" Residue "g GLU 116": "OE1" <-> "OE2" Residue "g GLU 126": "OE1" <-> "OE2" Residue "g GLU 151": "OE1" <-> "OE2" Residue "g PHE 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 169": "OE1" <-> "OE2" Residue "g GLU 172": "OE1" <-> "OE2" Residue "g ASP 177": "OD1" <-> "OD2" Residue "g GLU 187": "OE1" <-> "OE2" Residue "g GLU 207": "OE1" <-> "OE2" Residue "h PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ASP 5": "OD1" <-> "OD2" Residue "h ASP 17": "OD1" <-> "OD2" Residue "h ASP 24": "OD1" <-> "OD2" Residue "h GLU 30": "OE1" <-> "OE2" Residue "h ASP 35": "OD1" <-> "OD2" Residue "h ASP 39": "OD1" <-> "OD2" Residue "h GLU 53": "OE1" <-> "OE2" Residue "h GLU 54": "OE1" <-> "OE2" Residue "h GLU 84": "OE1" <-> "OE2" Residue "h GLU 89": "OE1" <-> "OE2" Residue "h ASP 99": "OD1" <-> "OD2" Residue "h GLU 116": "OE1" <-> "OE2" Residue "h GLU 126": "OE1" <-> "OE2" Residue "h PHE 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 169": "OE1" <-> "OE2" Residue "h GLU 201": "OE1" <-> "OE2" Residue "i PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ASP 5": "OD1" <-> "OD2" Residue "i ASP 17": "OD1" <-> "OD2" Residue "i GLU 23": "OE1" <-> "OE2" Residue "i GLU 26": "OE1" <-> "OE2" Residue "i GLU 38": "OE1" <-> "OE2" Residue "i GLU 54": "OE1" <-> "OE2" Residue "i GLU 72": "OE1" <-> "OE2" Residue "i ASP 73": "OD1" <-> "OD2" Residue "i GLU 84": "OE1" <-> "OE2" Residue "i GLU 89": "OE1" <-> "OE2" Residue "i ASP 99": "OD1" <-> "OD2" Residue "i TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 126": "OE1" <-> "OE2" Residue "i GLU 131": "OE1" <-> "OE2" Residue "i GLU 151": "OE1" <-> "OE2" Residue "i GLU 169": "OE1" <-> "OE2" Residue "i GLU 172": "OE1" <-> "OE2" Residue "i ASP 177": "OD1" <-> "OD2" Residue "i GLU 179": "OE1" <-> "OE2" Residue "i GLU 187": "OE1" <-> "OE2" Residue "i PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 194": "OE1" <-> "OE2" Residue "i ASP 208": "OD1" <-> "OD2" Residue "j GLU 23": "OE1" <-> "OE2" Residue "j ASP 24": "OD1" <-> "OD2" Residue "j GLU 26": "OE1" <-> "OE2" Residue "j GLU 30": "OE1" <-> "OE2" Residue "j ASP 35": "OD1" <-> "OD2" Residue "j GLU 53": "OE1" <-> "OE2" Residue "j ASP 64": "OD1" <-> "OD2" Residue "j GLU 72": "OE1" <-> "OE2" Residue "j GLU 89": "OE1" <-> "OE2" Residue "j ASP 99": "OD1" <-> "OD2" Residue "j GLU 126": "OE1" <-> "OE2" Residue "j GLU 131": "OE1" <-> "OE2" Residue "j PHE 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ASP 177": "OD1" <-> "OD2" Residue "j GLU 187": "OE1" <-> "OE2" Residue "j PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ASP 5": "OD1" <-> "OD2" Residue "k ASP 24": "OD1" <-> "OD2" Residue "k GLU 26": "OE1" <-> "OE2" Residue "k ASP 39": "OD1" <-> "OD2" Residue "k GLU 53": "OE1" <-> "OE2" Residue "k GLU 54": "OE1" <-> "OE2" Residue "k GLU 67": "OE1" <-> "OE2" Residue "k GLU 84": "OE1" <-> "OE2" Residue "k TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k GLU 172": "OE1" <-> "OE2" Residue "k PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k GLU 201": "OE1" <-> "OE2" Residue "k GLU 209": "OE1" <-> "OE2" Residue "l ASP 5": "OD1" <-> "OD2" Residue "l ASP 24": "OD1" <-> "OD2" Residue "l GLU 67": "OE1" <-> "OE2" Residue "l GLU 72": "OE1" <-> "OE2" Residue "l GLU 89": "OE1" <-> "OE2" Residue "l TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l GLU 116": "OE1" <-> "OE2" Residue "l GLU 169": "OE1" <-> "OE2" Residue "l ARG 170": "NH1" <-> "NH2" Residue "l GLU 172": "OE1" <-> "OE2" Residue "l GLU 179": "OE1" <-> "OE2" Residue "l PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l GLU 201": "OE1" <-> "OE2" Residue "l GLU 207": "OE1" <-> "OE2" Residue "l ASP 208": "OD1" <-> "OD2" Residue "l GLU 209": "OE1" <-> "OE2" Residue "m PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ASP 5": "OD1" <-> "OD2" Residue "m GLU 23": "OE1" <-> "OE2" Residue "m GLU 38": "OE1" <-> "OE2" Residue "m ASP 39": "OD1" <-> "OD2" Residue "m GLU 53": "OE1" <-> "OE2" Residue "m GLU 54": "OE1" <-> "OE2" Residue "m GLU 58": "OE1" <-> "OE2" Residue "m ARG 60": "NH1" <-> "NH2" Residue "m GLU 67": "OE1" <-> "OE2" Residue "m ARG 93": "NH1" <-> "NH2" Residue "m GLU 116": "OE1" <-> "OE2" Residue "m GLU 126": "OE1" <-> "OE2" Residue "m GLU 151": "OE1" <-> "OE2" Residue "m PHE 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 169": "OE1" <-> "OE2" Residue "m GLU 172": "OE1" <-> "OE2" Residue "m ASP 177": "OD1" <-> "OD2" Residue "m GLU 187": "OE1" <-> "OE2" Residue "m GLU 207": "OE1" <-> "OE2" Residue "n PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ASP 5": "OD1" <-> "OD2" Residue "n ASP 17": "OD1" <-> "OD2" Residue "n ASP 24": "OD1" <-> "OD2" Residue "n GLU 30": "OE1" <-> "OE2" Residue "n ASP 35": "OD1" <-> "OD2" Residue "n ASP 39": "OD1" <-> "OD2" Residue "n GLU 53": "OE1" <-> "OE2" Residue "n GLU 54": "OE1" <-> "OE2" Residue "n GLU 84": "OE1" <-> "OE2" Residue "n GLU 89": "OE1" <-> "OE2" Residue "n ASP 99": "OD1" <-> "OD2" Residue "n GLU 116": "OE1" <-> "OE2" Residue "n GLU 126": "OE1" <-> "OE2" Residue "n PHE 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n GLU 169": "OE1" <-> "OE2" Residue "n GLU 201": "OE1" <-> "OE2" Residue "o PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ASP 5": "OD1" <-> "OD2" Residue "o ASP 17": "OD1" <-> "OD2" Residue "o GLU 23": "OE1" <-> "OE2" Residue "o GLU 26": "OE1" <-> "OE2" Residue "o GLU 38": "OE1" <-> "OE2" Residue "o GLU 54": "OE1" <-> "OE2" Residue "o GLU 72": "OE1" <-> "OE2" Residue "o ASP 73": "OD1" <-> "OD2" Residue "o GLU 84": "OE1" <-> "OE2" Residue "o GLU 89": "OE1" <-> "OE2" Residue "o ASP 99": "OD1" <-> "OD2" Residue "o TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 126": "OE1" <-> "OE2" Residue "o GLU 131": "OE1" <-> "OE2" Residue "o GLU 151": "OE1" <-> "OE2" Residue "o GLU 169": "OE1" <-> "OE2" Residue "o GLU 172": "OE1" <-> "OE2" Residue "o ASP 177": "OD1" <-> "OD2" Residue "o GLU 179": "OE1" <-> "OE2" Residue "o GLU 187": "OE1" <-> "OE2" Residue "o PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 194": "OE1" <-> "OE2" Residue "o ASP 208": "OD1" <-> "OD2" Residue "p GLU 23": "OE1" <-> "OE2" Residue "p ASP 24": "OD1" <-> "OD2" Residue "p GLU 26": "OE1" <-> "OE2" Residue "p GLU 30": "OE1" <-> "OE2" Residue "p ASP 35": "OD1" <-> "OD2" Residue "p GLU 53": "OE1" <-> "OE2" Residue "p ASP 64": "OD1" <-> "OD2" Residue "p GLU 72": "OE1" <-> "OE2" Residue "p GLU 89": "OE1" <-> "OE2" Residue "p ASP 99": "OD1" <-> "OD2" Residue "p GLU 126": "OE1" <-> "OE2" Residue "p GLU 131": "OE1" <-> "OE2" Residue "p PHE 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ASP 177": "OD1" <-> "OD2" Residue "p GLU 187": "OE1" <-> "OE2" Residue "p PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ASP 5": "OD1" <-> "OD2" Residue "q ASP 24": "OD1" <-> "OD2" Residue "q GLU 26": "OE1" <-> "OE2" Residue "q ASP 39": "OD1" <-> "OD2" Residue "q GLU 53": "OE1" <-> "OE2" Residue "q GLU 54": "OE1" <-> "OE2" Residue "q GLU 67": "OE1" <-> "OE2" Residue "q GLU 84": "OE1" <-> "OE2" Residue "q TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 172": "OE1" <-> "OE2" Residue "q PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 201": "OE1" <-> "OE2" Residue "q GLU 209": "OE1" <-> "OE2" Residue "r ASP 5": "OD1" <-> "OD2" Residue "r ASP 24": "OD1" <-> "OD2" Residue "r GLU 67": "OE1" <-> "OE2" Residue "r GLU 72": "OE1" <-> "OE2" Residue "r GLU 89": "OE1" <-> "OE2" Residue "r TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r GLU 116": "OE1" <-> "OE2" Residue "r GLU 169": "OE1" <-> "OE2" Residue "r ARG 170": "NH1" <-> "NH2" Residue "r GLU 172": "OE1" <-> "OE2" Residue "r GLU 179": "OE1" <-> "OE2" Residue "r PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r GLU 201": "OE1" <-> "OE2" Residue "r GLU 207": "OE1" <-> "OE2" Residue "r ASP 208": "OD1" <-> "OD2" Residue "r GLU 209": "OE1" <-> "OE2" Residue "s PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ASP 5": "OD1" <-> "OD2" Residue "s GLU 23": "OE1" <-> "OE2" Residue "s GLU 38": "OE1" <-> "OE2" Residue "s ASP 39": "OD1" <-> "OD2" Residue "s GLU 53": "OE1" <-> "OE2" Residue "s GLU 54": "OE1" <-> "OE2" Residue "s GLU 58": "OE1" <-> "OE2" Residue "s ARG 60": "NH1" <-> "NH2" Residue "s GLU 67": "OE1" <-> "OE2" Residue "s ARG 93": "NH1" <-> "NH2" Residue "s GLU 116": "OE1" <-> "OE2" Residue "s GLU 126": "OE1" <-> "OE2" Residue "s GLU 151": "OE1" <-> "OE2" Residue "s PHE 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s GLU 169": "OE1" <-> "OE2" Residue "s GLU 172": "OE1" <-> "OE2" Residue "s ASP 177": "OD1" <-> "OD2" Residue "s GLU 187": "OE1" <-> "OE2" Residue "s GLU 207": "OE1" <-> "OE2" Residue "t PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ASP 5": "OD1" <-> "OD2" Residue "t ASP 17": "OD1" <-> "OD2" Residue "t ASP 24": "OD1" <-> "OD2" Residue "t GLU 30": "OE1" <-> "OE2" Residue "t ASP 35": "OD1" <-> "OD2" Residue "t ASP 39": "OD1" <-> "OD2" Residue "t GLU 53": "OE1" <-> "OE2" Residue "t GLU 54": "OE1" <-> "OE2" Residue "t GLU 84": "OE1" <-> "OE2" Residue "t GLU 89": "OE1" <-> "OE2" Residue "t ASP 99": "OD1" <-> "OD2" Residue "t GLU 116": "OE1" <-> "OE2" Residue "t GLU 126": "OE1" <-> "OE2" Residue "t PHE 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t GLU 169": "OE1" <-> "OE2" Residue "t GLU 201": "OE1" <-> "OE2" Residue "u PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ASP 5": "OD1" <-> "OD2" Residue "u ASP 17": "OD1" <-> "OD2" Residue "u GLU 23": "OE1" <-> "OE2" Residue "u GLU 26": "OE1" <-> "OE2" Residue "u GLU 38": "OE1" <-> "OE2" Residue "u GLU 54": "OE1" <-> "OE2" Residue "u GLU 72": "OE1" <-> "OE2" Residue "u ASP 73": "OD1" <-> "OD2" Residue "u GLU 84": "OE1" <-> "OE2" Residue "u GLU 89": "OE1" <-> "OE2" Residue "u ASP 99": "OD1" <-> "OD2" Residue "u TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u GLU 126": "OE1" <-> "OE2" Residue "u GLU 131": "OE1" <-> "OE2" Residue "u GLU 151": "OE1" <-> "OE2" Residue "u GLU 169": "OE1" <-> "OE2" Residue "u GLU 172": "OE1" <-> "OE2" Residue "u ASP 177": "OD1" <-> "OD2" Residue "u GLU 179": "OE1" <-> "OE2" Residue "u GLU 187": "OE1" <-> "OE2" Residue "u PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u GLU 194": "OE1" <-> "OE2" Residue "u ASP 208": "OD1" <-> "OD2" Residue "v GLU 23": "OE1" <-> "OE2" Residue "v ASP 24": "OD1" <-> "OD2" Residue "v GLU 26": "OE1" <-> "OE2" Residue "v GLU 30": "OE1" <-> "OE2" Residue "v ASP 35": "OD1" <-> "OD2" Residue "v GLU 53": "OE1" <-> "OE2" Residue "v ASP 64": "OD1" <-> "OD2" Residue "v GLU 72": "OE1" <-> "OE2" Residue "v GLU 89": "OE1" <-> "OE2" Residue "v ASP 99": "OD1" <-> "OD2" Residue "v GLU 126": "OE1" <-> "OE2" Residue "v GLU 131": "OE1" <-> "OE2" Residue "v PHE 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ASP 177": "OD1" <-> "OD2" Residue "v GLU 187": "OE1" <-> "OE2" Residue "v PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ASP 5": "OD1" <-> "OD2" Residue "w ASP 24": "OD1" <-> "OD2" Residue "w GLU 26": "OE1" <-> "OE2" Residue "w ASP 39": "OD1" <-> "OD2" Residue "w GLU 53": "OE1" <-> "OE2" Residue "w GLU 54": "OE1" <-> "OE2" Residue "w GLU 67": "OE1" <-> "OE2" Residue "w GLU 84": "OE1" <-> "OE2" Residue "w TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w GLU 172": "OE1" <-> "OE2" Residue "w PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w GLU 201": "OE1" <-> "OE2" Residue "w GLU 209": "OE1" <-> "OE2" Residue "x ASP 5": "OD1" <-> "OD2" Residue "x ASP 24": "OD1" <-> "OD2" Residue "x GLU 67": "OE1" <-> "OE2" Residue "x GLU 72": "OE1" <-> "OE2" Residue "x GLU 89": "OE1" <-> "OE2" Residue "x TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x GLU 116": "OE1" <-> "OE2" Residue "x GLU 169": "OE1" <-> "OE2" Residue "x ARG 170": "NH1" <-> "NH2" Residue "x GLU 172": "OE1" <-> "OE2" Residue "x GLU 179": "OE1" <-> "OE2" Residue "x PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x GLU 201": "OE1" <-> "OE2" Residue "x GLU 207": "OE1" <-> "OE2" Residue "x ASP 208": "OD1" <-> "OD2" Residue "x GLU 209": "OE1" <-> "OE2" Residue "y PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y ASP 5": "OD1" <-> "OD2" Residue "y GLU 23": "OE1" <-> "OE2" Residue "y GLU 38": "OE1" <-> "OE2" Residue "y ASP 39": "OD1" <-> "OD2" Residue "y GLU 53": "OE1" <-> "OE2" Residue "y GLU 54": "OE1" <-> "OE2" Residue "y GLU 58": "OE1" <-> "OE2" Residue "y ARG 60": "NH1" <-> "NH2" Residue "y GLU 67": "OE1" <-> "OE2" Residue "y ARG 93": "NH1" <-> "NH2" Residue "y GLU 116": "OE1" <-> "OE2" Residue "y GLU 126": "OE1" <-> "OE2" Residue "y GLU 151": "OE1" <-> "OE2" Residue "y PHE 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y GLU 169": "OE1" <-> "OE2" Residue "y GLU 172": "OE1" <-> "OE2" Residue "y ASP 177": "OD1" <-> "OD2" Residue "y GLU 187": "OE1" <-> "OE2" Residue "y GLU 207": "OE1" <-> "OE2" Residue "z PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z ASP 5": "OD1" <-> "OD2" Residue "z ASP 17": "OD1" <-> "OD2" Residue "z ASP 24": "OD1" <-> "OD2" Residue "z GLU 30": "OE1" <-> "OE2" Residue "z ASP 35": "OD1" <-> "OD2" Residue "z ASP 39": "OD1" <-> "OD2" Residue "z GLU 53": "OE1" <-> "OE2" Residue "z GLU 54": "OE1" <-> "OE2" Residue "z GLU 84": "OE1" <-> "OE2" Residue "z GLU 89": "OE1" <-> "OE2" Residue "z ASP 99": "OD1" <-> "OD2" Residue "z GLU 116": "OE1" <-> "OE2" Residue "z GLU 126": "OE1" <-> "OE2" Residue "z PHE 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z GLU 169": "OE1" <-> "OE2" Residue "z GLU 201": "OE1" <-> "OE2" Residue "AA PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AA ASP 5": "OD1" <-> "OD2" Residue "AA ASP 17": "OD1" <-> "OD2" Residue "AA GLU 23": "OE1" <-> "OE2" Residue "AA GLU 26": "OE1" <-> "OE2" Residue "AA GLU 38": "OE1" <-> "OE2" Residue "AA GLU 54": "OE1" <-> "OE2" Residue "AA GLU 72": "OE1" <-> "OE2" Residue "AA ASP 73": "OD1" <-> "OD2" Residue "AA GLU 84": "OE1" <-> "OE2" Residue "AA GLU 89": "OE1" <-> "OE2" Residue "AA ASP 99": "OD1" <-> "OD2" Residue "AA TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AA GLU 126": "OE1" <-> "OE2" Residue "AA GLU 131": "OE1" <-> "OE2" Residue "AA GLU 151": "OE1" <-> "OE2" Residue "AA GLU 169": "OE1" <-> "OE2" Residue "AA GLU 172": "OE1" <-> "OE2" Residue "AA ASP 177": "OD1" <-> "OD2" Residue "AA GLU 179": "OE1" <-> "OE2" Residue "AA GLU 187": "OE1" <-> "OE2" Residue "AA PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AA GLU 194": "OE1" <-> "OE2" Residue "AA ASP 208": "OD1" <-> "OD2" Residue "AB GLU 23": "OE1" <-> "OE2" Residue "AB ASP 24": "OD1" <-> "OD2" Residue "AB GLU 26": "OE1" <-> "OE2" Residue "AB GLU 30": "OE1" <-> "OE2" Residue "AB ASP 35": "OD1" <-> "OD2" Residue "AB GLU 53": "OE1" <-> "OE2" Residue "AB ASP 64": "OD1" <-> "OD2" Residue "AB GLU 72": "OE1" <-> "OE2" Residue "AB GLU 89": "OE1" <-> "OE2" Residue "AB ASP 99": "OD1" <-> "OD2" Residue "AB GLU 126": "OE1" <-> "OE2" Residue "AB GLU 131": "OE1" <-> "OE2" Residue "AB PHE 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AB ASP 177": "OD1" <-> "OD2" Residue "AB GLU 187": "OE1" <-> "OE2" Residue "AB PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AC PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AC ASP 5": "OD1" <-> "OD2" Residue "AC ASP 24": "OD1" <-> "OD2" Residue "AC GLU 26": "OE1" <-> "OE2" Residue "AC ASP 39": "OD1" <-> "OD2" Residue "AC GLU 53": "OE1" <-> "OE2" Residue "AC GLU 54": "OE1" <-> "OE2" Residue "AC GLU 67": "OE1" <-> "OE2" Residue "AC GLU 84": "OE1" <-> "OE2" Residue "AC TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AC GLU 172": "OE1" <-> "OE2" Residue "AC PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AC GLU 201": "OE1" <-> "OE2" Residue "AC GLU 209": "OE1" <-> "OE2" Residue "AD ASP 5": "OD1" <-> "OD2" Residue "AD ASP 24": "OD1" <-> "OD2" Residue "AD GLU 67": "OE1" <-> "OE2" Residue "AD GLU 72": "OE1" <-> "OE2" Residue "AD GLU 89": "OE1" <-> "OE2" Residue "AD TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AD GLU 116": "OE1" <-> "OE2" Residue "AD GLU 169": "OE1" <-> "OE2" Residue "AD ARG 170": "NH1" <-> "NH2" Residue "AD GLU 172": "OE1" <-> "OE2" Residue "AD GLU 179": "OE1" <-> "OE2" Residue "AD PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AD GLU 201": "OE1" <-> "OE2" Residue "AD GLU 207": "OE1" <-> "OE2" Residue "AD ASP 208": "OD1" <-> "OD2" Residue "AD GLU 209": "OE1" <-> "OE2" Residue "AE PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AE ASP 5": "OD1" <-> "OD2" Residue "AE GLU 23": "OE1" <-> "OE2" Residue "AE GLU 38": "OE1" <-> "OE2" Residue "AE ASP 39": "OD1" <-> "OD2" Residue "AE GLU 53": "OE1" <-> "OE2" Residue "AE GLU 54": "OE1" <-> "OE2" Residue "AE GLU 58": "OE1" <-> "OE2" Residue "AE ARG 60": "NH1" <-> "NH2" Residue "AE GLU 67": "OE1" <-> "OE2" Residue "AE ARG 93": "NH1" <-> "NH2" Residue "AE GLU 116": "OE1" <-> "OE2" Residue "AE GLU 126": "OE1" <-> "OE2" Residue "AE GLU 151": "OE1" <-> "OE2" Residue "AE PHE 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AE GLU 169": "OE1" <-> "OE2" Residue "AE GLU 172": "OE1" <-> "OE2" Residue "AE ASP 177": "OD1" <-> "OD2" Residue "AE GLU 187": "OE1" <-> "OE2" Residue "AE GLU 207": "OE1" <-> "OE2" Residue "AF PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AF ASP 5": "OD1" <-> "OD2" Residue "AF ASP 17": "OD1" <-> "OD2" Residue "AF ASP 24": "OD1" <-> "OD2" Residue "AF GLU 30": "OE1" <-> "OE2" Residue "AF ASP 35": "OD1" <-> "OD2" Residue "AF ASP 39": "OD1" <-> "OD2" Residue "AF GLU 53": "OE1" <-> "OE2" Residue "AF GLU 54": "OE1" <-> "OE2" Residue "AF GLU 84": "OE1" <-> "OE2" Residue "AF GLU 89": "OE1" <-> "OE2" Residue "AF ASP 99": "OD1" <-> "OD2" Residue "AF GLU 116": "OE1" <-> "OE2" Residue "AF GLU 126": "OE1" <-> "OE2" Residue "AF PHE 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AF GLU 169": "OE1" <-> "OE2" Residue "AF GLU 201": "OE1" <-> "OE2" Residue "AG PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AG ASP 5": "OD1" <-> "OD2" Residue "AG ASP 17": "OD1" <-> "OD2" Residue "AG GLU 23": "OE1" <-> "OE2" Residue "AG GLU 26": "OE1" <-> "OE2" Residue "AG GLU 38": "OE1" <-> "OE2" Residue "AG GLU 54": "OE1" <-> "OE2" Residue "AG GLU 72": "OE1" <-> "OE2" Residue "AG ASP 73": "OD1" <-> "OD2" Residue "AG GLU 84": "OE1" <-> "OE2" Residue "AG GLU 89": "OE1" <-> "OE2" Residue "AG ASP 99": "OD1" <-> "OD2" Residue "AG TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AG GLU 126": "OE1" <-> "OE2" Residue "AG GLU 131": "OE1" <-> "OE2" Residue "AG GLU 151": "OE1" <-> "OE2" Residue "AG GLU 169": "OE1" <-> "OE2" Residue "AG GLU 172": "OE1" <-> "OE2" Residue "AG ASP 177": "OD1" <-> "OD2" Residue "AG GLU 179": "OE1" <-> "OE2" Residue "AG GLU 187": "OE1" <-> "OE2" Residue "AG PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AG GLU 194": "OE1" <-> "OE2" Residue "AG ASP 208": "OD1" <-> "OD2" Residue "AH GLU 23": "OE1" <-> "OE2" Residue "AH ASP 24": "OD1" <-> "OD2" Residue "AH GLU 26": "OE1" <-> "OE2" Residue "AH GLU 30": "OE1" <-> "OE2" Residue "AH ASP 35": "OD1" <-> "OD2" Residue "AH GLU 53": "OE1" <-> "OE2" Residue "AH ASP 64": "OD1" <-> "OD2" Residue "AH GLU 72": "OE1" <-> "OE2" Residue "AH GLU 89": "OE1" <-> "OE2" Residue "AH ASP 99": "OD1" <-> "OD2" Residue "AH GLU 126": "OE1" <-> "OE2" Residue "AH GLU 131": "OE1" <-> "OE2" Residue "AH PHE 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AH ASP 177": "OD1" <-> "OD2" Residue "AH GLU 187": "OE1" <-> "OE2" Residue "AH PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AI PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AI ASP 5": "OD1" <-> "OD2" Residue "AI ASP 24": "OD1" <-> "OD2" Residue "AI GLU 26": "OE1" <-> "OE2" Residue "AI ASP 39": "OD1" <-> "OD2" Residue "AI GLU 53": "OE1" <-> "OE2" Residue "AI GLU 54": "OE1" <-> "OE2" Residue "AI GLU 67": "OE1" <-> "OE2" Residue "AI GLU 84": "OE1" <-> "OE2" Residue "AI TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AI GLU 172": "OE1" <-> "OE2" Residue "AI PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AI GLU 201": "OE1" <-> "OE2" Residue "AI GLU 209": "OE1" <-> "OE2" Residue "AJ ASP 5": "OD1" <-> "OD2" Residue "AJ ASP 24": "OD1" <-> "OD2" Residue "AJ GLU 67": "OE1" <-> "OE2" Residue "AJ GLU 72": "OE1" <-> "OE2" Residue "AJ GLU 89": "OE1" <-> "OE2" Residue "AJ TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AJ GLU 116": "OE1" <-> "OE2" Residue "AJ GLU 169": "OE1" <-> "OE2" Residue "AJ ARG 170": "NH1" <-> "NH2" Residue "AJ GLU 172": "OE1" <-> "OE2" Residue "AJ GLU 179": "OE1" <-> "OE2" Residue "AJ PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AJ GLU 201": "OE1" <-> "OE2" Residue "AJ GLU 207": "OE1" <-> "OE2" Residue "AJ ASP 208": "OD1" <-> "OD2" Residue "AJ GLU 209": "OE1" <-> "OE2" Residue "AK PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AK ASP 5": "OD1" <-> "OD2" Residue "AK GLU 23": "OE1" <-> "OE2" Residue "AK GLU 38": "OE1" <-> "OE2" Residue "AK ASP 39": "OD1" <-> "OD2" Residue "AK GLU 53": "OE1" <-> "OE2" Residue "AK GLU 54": "OE1" <-> "OE2" Residue "AK GLU 58": "OE1" <-> "OE2" Residue "AK ARG 60": "NH1" <-> "NH2" Residue "AK GLU 67": "OE1" <-> "OE2" Residue "AK ARG 93": "NH1" <-> "NH2" Residue "AK GLU 116": "OE1" <-> "OE2" Residue "AK GLU 126": "OE1" <-> "OE2" Residue "AK GLU 151": "OE1" <-> "OE2" Residue "AK PHE 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AK GLU 169": "OE1" <-> "OE2" Residue "AK GLU 172": "OE1" <-> "OE2" Residue "AK ASP 177": "OD1" <-> "OD2" Residue "AK GLU 187": "OE1" <-> "OE2" Residue "AK GLU 207": "OE1" <-> "OE2" Residue "AL PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AL ASP 5": "OD1" <-> "OD2" Residue "AL ASP 17": "OD1" <-> "OD2" Residue "AL ASP 24": "OD1" <-> "OD2" Residue "AL GLU 30": "OE1" <-> "OE2" Residue "AL ASP 35": "OD1" <-> "OD2" Residue "AL ASP 39": "OD1" <-> "OD2" Residue "AL GLU 53": "OE1" <-> "OE2" Residue "AL GLU 54": "OE1" <-> "OE2" Residue "AL GLU 84": "OE1" <-> "OE2" Residue "AL GLU 89": "OE1" <-> "OE2" Residue "AL ASP 99": "OD1" <-> "OD2" Residue "AL GLU 116": "OE1" <-> "OE2" Residue "AL GLU 126": "OE1" <-> "OE2" Residue "AL PHE 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AL GLU 169": "OE1" <-> "OE2" Residue "AL GLU 201": "OE1" <-> "OE2" Residue "AM PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AM ASP 5": "OD1" <-> "OD2" Residue "AM ASP 17": "OD1" <-> "OD2" Residue "AM GLU 23": "OE1" <-> "OE2" Residue "AM GLU 26": "OE1" <-> "OE2" Residue "AM GLU 38": "OE1" <-> "OE2" Residue "AM GLU 54": "OE1" <-> "OE2" Residue "AM GLU 72": "OE1" <-> "OE2" Residue "AM ASP 73": "OD1" <-> "OD2" Residue "AM GLU 84": "OE1" <-> "OE2" Residue "AM GLU 89": "OE1" <-> "OE2" Residue "AM ASP 99": "OD1" <-> "OD2" Residue "AM TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AM GLU 126": "OE1" <-> "OE2" Residue "AM GLU 131": "OE1" <-> "OE2" Residue "AM GLU 151": "OE1" <-> "OE2" Residue "AM GLU 169": "OE1" <-> "OE2" Residue "AM GLU 172": "OE1" <-> "OE2" Residue "AM ASP 177": "OD1" <-> "OD2" Residue "AM GLU 179": "OE1" <-> "OE2" Residue "AM GLU 187": "OE1" <-> "OE2" Residue "AM PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AM GLU 194": "OE1" <-> "OE2" Residue "AM ASP 208": "OD1" <-> "OD2" Residue "AN GLU 23": "OE1" <-> "OE2" Residue "AN ASP 24": "OD1" <-> "OD2" Residue "AN GLU 26": "OE1" <-> "OE2" Residue "AN GLU 30": "OE1" <-> "OE2" Residue "AN ASP 35": "OD1" <-> "OD2" Residue "AN GLU 53": "OE1" <-> "OE2" Residue "AN ASP 64": "OD1" <-> "OD2" Residue "AN GLU 72": "OE1" <-> "OE2" Residue "AN GLU 89": "OE1" <-> "OE2" Residue "AN ASP 99": "OD1" <-> "OD2" Residue "AN GLU 126": "OE1" <-> "OE2" Residue "AN GLU 131": "OE1" <-> "OE2" Residue "AN PHE 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AN ASP 177": "OD1" <-> "OD2" Residue "AN GLU 187": "OE1" <-> "OE2" Residue "AN PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AO PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AO ASP 5": "OD1" <-> "OD2" Residue "AO ASP 24": "OD1" <-> "OD2" Residue "AO GLU 26": "OE1" <-> "OE2" Residue "AO ASP 39": "OD1" <-> "OD2" Residue "AO GLU 53": "OE1" <-> "OE2" Residue "AO GLU 54": "OE1" <-> "OE2" Residue "AO GLU 67": "OE1" <-> "OE2" Residue "AO GLU 84": "OE1" <-> "OE2" Residue "AO TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AO GLU 172": "OE1" <-> "OE2" Residue "AO PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AO GLU 201": "OE1" <-> "OE2" Residue "AO GLU 209": "OE1" <-> "OE2" Residue "AP ASP 5": "OD1" <-> "OD2" Residue "AP ASP 24": "OD1" <-> "OD2" Residue "AP GLU 67": "OE1" <-> "OE2" Residue "AP GLU 72": "OE1" <-> "OE2" Residue "AP GLU 89": "OE1" <-> "OE2" Residue "AP TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AP GLU 116": "OE1" <-> "OE2" Residue "AP GLU 169": "OE1" <-> "OE2" Residue "AP ARG 170": "NH1" <-> "NH2" Residue "AP GLU 172": "OE1" <-> "OE2" Residue "AP GLU 179": "OE1" <-> "OE2" Residue "AP PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AP GLU 201": "OE1" <-> "OE2" Residue "AP GLU 207": "OE1" <-> "OE2" Residue "AP ASP 208": "OD1" <-> "OD2" Residue "AP GLU 209": "OE1" <-> "OE2" Residue "AQ PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AQ ASP 5": "OD1" <-> "OD2" Residue "AQ GLU 23": "OE1" <-> "OE2" Residue "AQ GLU 38": "OE1" <-> "OE2" Residue "AQ ASP 39": "OD1" <-> "OD2" Residue "AQ GLU 53": "OE1" <-> "OE2" Residue "AQ GLU 54": "OE1" <-> "OE2" Residue "AQ GLU 58": "OE1" <-> "OE2" Residue "AQ ARG 60": "NH1" <-> "NH2" Residue "AQ GLU 67": "OE1" <-> "OE2" Residue "AQ ARG 93": "NH1" <-> "NH2" Residue "AQ GLU 116": "OE1" <-> "OE2" Residue "AQ GLU 126": "OE1" <-> "OE2" Residue "AQ GLU 151": "OE1" <-> "OE2" Residue "AQ PHE 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AQ GLU 169": "OE1" <-> "OE2" Residue "AQ GLU 172": "OE1" <-> "OE2" Residue "AQ ASP 177": "OD1" <-> "OD2" Residue "AQ GLU 187": "OE1" <-> "OE2" Residue "AQ GLU 207": "OE1" <-> "OE2" Residue "AR PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AR ASP 5": "OD1" <-> "OD2" Residue "AR ASP 17": "OD1" <-> "OD2" Residue "AR ASP 24": "OD1" <-> "OD2" Residue "AR GLU 30": "OE1" <-> "OE2" Residue "AR ASP 35": "OD1" <-> "OD2" Residue "AR ASP 39": "OD1" <-> "OD2" Residue "AR GLU 53": "OE1" <-> "OE2" Residue "AR GLU 54": "OE1" <-> "OE2" Residue "AR GLU 84": "OE1" <-> "OE2" Residue "AR GLU 89": "OE1" <-> "OE2" Residue "AR ASP 99": "OD1" <-> "OD2" Residue "AR GLU 116": "OE1" <-> "OE2" Residue "AR GLU 126": "OE1" <-> "OE2" Residue "AR PHE 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AR GLU 169": "OE1" <-> "OE2" Residue "AR GLU 201": "OE1" <-> "OE2" Residue "AS PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AS ASP 5": "OD1" <-> "OD2" Residue "AS ASP 17": "OD1" <-> "OD2" Residue "AS GLU 23": "OE1" <-> "OE2" Residue "AS GLU 26": "OE1" <-> "OE2" Residue "AS GLU 38": "OE1" <-> "OE2" Residue "AS GLU 54": "OE1" <-> "OE2" Residue "AS GLU 72": "OE1" <-> "OE2" Residue "AS ASP 73": "OD1" <-> "OD2" Residue "AS GLU 84": "OE1" <-> "OE2" Residue "AS GLU 89": "OE1" <-> "OE2" Residue "AS ASP 99": "OD1" <-> "OD2" Residue "AS TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AS GLU 126": "OE1" <-> "OE2" Residue "AS GLU 131": "OE1" <-> "OE2" Residue "AS GLU 151": "OE1" <-> "OE2" Residue "AS GLU 169": "OE1" <-> "OE2" Residue "AS GLU 172": "OE1" <-> "OE2" Residue "AS ASP 177": "OD1" <-> "OD2" Residue "AS GLU 179": "OE1" <-> "OE2" Residue "AS GLU 187": "OE1" <-> "OE2" Residue "AS PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AS GLU 194": "OE1" <-> "OE2" Residue "AS ASP 208": "OD1" <-> "OD2" Residue "AT GLU 23": "OE1" <-> "OE2" Residue "AT ASP 24": "OD1" <-> "OD2" Residue "AT GLU 26": "OE1" <-> "OE2" Residue "AT GLU 30": "OE1" <-> "OE2" Residue "AT ASP 35": "OD1" <-> "OD2" Residue "AT GLU 53": "OE1" <-> "OE2" Residue "AT ASP 64": "OD1" <-> "OD2" Residue "AT GLU 72": "OE1" <-> "OE2" Residue "AT GLU 89": "OE1" <-> "OE2" Residue "AT ASP 99": "OD1" <-> "OD2" Residue "AT GLU 126": "OE1" <-> "OE2" Residue "AT GLU 131": "OE1" <-> "OE2" Residue "AT PHE 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AT ASP 177": "OD1" <-> "OD2" Residue "AT GLU 187": "OE1" <-> "OE2" Residue "AT PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AU PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AU ASP 5": "OD1" <-> "OD2" Residue "AU ASP 24": "OD1" <-> "OD2" Residue "AU GLU 26": "OE1" <-> "OE2" Residue "AU ASP 39": "OD1" <-> "OD2" Residue "AU GLU 53": "OE1" <-> "OE2" Residue "AU GLU 54": "OE1" <-> "OE2" Residue "AU GLU 67": "OE1" <-> "OE2" Residue "AU GLU 84": "OE1" <-> "OE2" Residue "AU TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AU GLU 172": "OE1" <-> "OE2" Residue "AU PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AU GLU 201": "OE1" <-> "OE2" Residue "AU GLU 209": "OE1" <-> "OE2" Residue "AV ASP 5": "OD1" <-> "OD2" Residue "AV ASP 24": "OD1" <-> "OD2" Residue "AV GLU 67": "OE1" <-> "OE2" Residue "AV GLU 72": "OE1" <-> "OE2" Residue "AV GLU 89": "OE1" <-> "OE2" Residue "AV TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AV GLU 116": "OE1" <-> "OE2" Residue "AV GLU 169": "OE1" <-> "OE2" Residue "AV ARG 170": "NH1" <-> "NH2" Residue "AV GLU 172": "OE1" <-> "OE2" Residue "AV GLU 179": "OE1" <-> "OE2" Residue "AV PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AV GLU 201": "OE1" <-> "OE2" Residue "AV GLU 207": "OE1" <-> "OE2" Residue "AV ASP 208": "OD1" <-> "OD2" Residue "AV GLU 209": "OE1" <-> "OE2" Time to flip residues: 0.34s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-1.21rc1-5172/modules/chem_data/mon_lib" Total number of atoms: 138390 Number of models: 1 Model: "" Number of chains: 98 Chain: "D" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "C" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "E" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "F" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "A" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "B" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "A" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "G" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "H" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "I" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "J" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "K" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "L" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "K" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "M" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "N" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "O" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "P" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "Q" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "R" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "Q" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "S" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "T" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "U" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "V" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "W" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "X" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "W" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "Y" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "Z" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "0" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "1" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "2" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "3" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "2" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "4" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "5" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "6" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "7" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "8" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "9" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "8" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "a" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "b" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "c" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "d" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "e" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "f" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "e" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "g" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "h" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "i" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "j" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "k" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "l" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "k" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "m" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "n" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "o" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "p" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "q" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "r" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "q" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "s" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "t" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "u" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "v" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "w" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "x" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "w" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "y" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "z" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "AA" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "AB" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "AC" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "AD" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "AC" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "AE" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "AF" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "AG" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "AH" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "AI" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "AJ" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "AI" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "AK" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "AL" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "AM" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "AN" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "AO" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "AP" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "AO" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "AQ" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "AR" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "AS" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "AT" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "AU" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "AV" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1643 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain: "AU" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Time building chain proxies: 48.85, per 1000 atoms: 0.35 Number of scatterers: 138390 At special positions: 0 Unit cell: (303.75, 301.05, 201.15, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 420 16.00 P 28 15.00 O 28196 8.00 N 25606 7.00 C 84140 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 Atom "HETATM69193 O5' ADP e 301 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0TMC O5' ADPAU 301 .*. O " rejected from bonding due to valence issues. Atom "HETATM98848 O5' ADP w 301 .*. O " rejected from bonding due to valence issues. Atom "HETATM29653 O5' ADP Q 301 .*. O " rejected from bonding due to valence issues. Atom "HETATM79078 O5' ADP k 301 .*. O " rejected from bonding due to valence issues. Atom "HETATM 9883 O5' ADP A 301 .*. O " rejected from bonding due to valence issues. Atom "HETATM49423 O5' ADP 2 301 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0ED6 O5' ADPAI 301 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0LZR O5' ADPAO 301 .*. O " rejected from bonding due to valence issues. Atom "HETATM59308 O5' ADP 8 301 .*. O " rejected from bonding due to valence issues. Atom "HETATM19768 O5' ADP K 301 .*. O " rejected from bonding due to valence issues. Atom "HETATM88963 O5' ADP q 301 .*. O " rejected from bonding due to valence issues. Atom "HETATMA06QL O5' ADPAC 301 .*. O " rejected from bonding due to valence issues. Atom "HETATM39538 O5' ADP W 301 .*. O " rejected from bonding due to valence issues. Atom "HETATM88963 O5' ADP q 301 .*. O " rejected from bonding due to valence issues. Atom "HETATM19768 O5' ADP K 301 .*. O " rejected from bonding due to valence issues. Atom "HETATM49423 O5' ADP 2 301 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0ED6 O5' ADPAI 301 .*. O " rejected from bonding due to valence issues. Atom "HETATMA06QL O5' ADPAC 301 .*. O " rejected from bonding due to valence issues. Atom "HETATM39538 O5' ADP W 301 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0TMC O5' ADPAU 301 .*. O " rejected from bonding due to valence issues. Atom "HETATM69193 O5' ADP e 301 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0LZR O5' ADPAO 301 .*. O " rejected from bonding due to valence issues. Atom "HETATM59308 O5' ADP 8 301 .*. O " rejected from bonding due to valence issues. Atom "HETATM79078 O5' ADP k 301 .*. O " rejected from bonding due to valence issues. Atom "HETATM 9883 O5' ADP A 301 .*. O " rejected from bonding due to valence issues. Atom "HETATM29653 O5' ADP Q 301 .*. O " rejected from bonding due to valence issues. Atom "HETATM98848 O5' ADP w 301 .*. O " rejected from bonding due to valence issues. Number of custom bonds: simple=14, symmetry=0 Number of additional bonds: simple=14, symmetry=0 Coordination: Other bonds: Time building additional restraints: 42.31 Conformation dependent library (CDL) restraints added in 18.5 seconds 35616 Ramachandran restraints generated. 17808 Oldfield, 0 Emsley, 17808 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 34440 Finding SS restraints... Warning!!! ksdssp method is not applicable for structures that cannot fit in PDB format. Switching to from_ca. running find_ss_from_ca liberal... Secondary structure from input PDB file: 434 helices and 0 sheets defined 96.3% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 28.73 Creating SS restraints... Processing helix chain 'D' and resid 2 through 24 removed outlier: 3.623A pdb=" N ALA D 22 " --> pdb=" O LEU D 18 " (cutoff:3.500A) removed outlier: 5.870A pdb=" N ASP D 24 " --> pdb=" O SER D 20 " (cutoff:3.500A) Processing helix chain 'D' and resid 25 through 82 removed outlier: 4.024A pdb=" N LEU D 29 " --> pdb=" O PRO D 25 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N GLU D 30 " --> pdb=" O GLU D 26 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N GLN D 31 " --> pdb=" O LYS D 27 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N ALA D 32 " --> pdb=" O VAL D 28 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N VAL D 33 " --> pdb=" O LEU D 29 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N THR D 50 " --> pdb=" O ALA D 46 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLU D 53 " --> pdb=" O ARG D 49 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N LYS D 55 " --> pdb=" O ILE D 51 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ASP D 64 " --> pdb=" O ARG D 60 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N LEU D 77 " --> pdb=" O ASP D 73 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ALA D 78 " --> pdb=" O ARG D 74 " (cutoff:3.500A) Processing helix chain 'D' and resid 83 through 157 removed outlier: 4.001A pdb=" N GLU D 116 " --> pdb=" O ARG D 112 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ASN D 117 " --> pdb=" O THR D 113 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N LYS D 128 " --> pdb=" O ALA D 124 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N ALA D 141 " --> pdb=" O ASN D 137 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG D 142 " --> pdb=" O MET D 138 " (cutoff:3.500A) Processing helix chain 'D' and resid 163 through 190 removed outlier: 4.405A pdb=" N ARG D 170 " --> pdb=" O SER D 166 " (cutoff:3.500A) Processing helix chain 'D' and resid 194 through 212 removed outlier: 3.514A pdb=" N ALA D 198 " --> pdb=" O GLU D 194 " (cutoff:3.500A) removed outlier: 4.529A pdb=" N GLN D 199 " --> pdb=" O ASN D 195 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLY D 205 " --> pdb=" O GLU D 201 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N VAL D 206 " --> pdb=" O ALA D 202 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N GLU D 207 " --> pdb=" O SER D 203 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N LEU D 210 " --> pdb=" O VAL D 206 " (cutoff:3.500A) Processing helix chain 'G' and resid 2 through 24 removed outlier: 3.623A pdb=" N ALA G 22 " --> pdb=" O LEU G 18 " (cutoff:3.500A) removed outlier: 5.870A pdb=" N ASP G 24 " --> pdb=" O SER G 20 " (cutoff:3.500A) Processing helix chain 'G' and resid 25 through 82 removed outlier: 4.024A pdb=" N LEU G 29 " --> pdb=" O PRO G 25 " (cutoff:3.500A) removed outlier: 4.146A pdb=" N GLU G 30 " --> pdb=" O GLU G 26 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N GLN G 31 " --> pdb=" O LYS G 27 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N ALA G 32 " --> pdb=" O VAL G 28 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N VAL G 33 " --> pdb=" O LEU G 29 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N THR G 50 " --> pdb=" O ALA G 46 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLU G 53 " --> pdb=" O ARG G 49 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N LYS G 55 " --> pdb=" O ILE G 51 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ASP G 64 " --> pdb=" O ARG G 60 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N LEU G 77 " --> pdb=" O ASP G 73 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ALA G 78 " --> pdb=" O ARG G 74 " (cutoff:3.500A) Processing helix chain 'G' and resid 83 through 157 removed outlier: 4.001A pdb=" N GLU G 116 " --> pdb=" O ARG G 112 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N ASN G 117 " --> pdb=" O THR G 113 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N LYS G 128 " --> pdb=" O ALA G 124 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N ALA G 141 " --> pdb=" O ASN G 137 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG G 142 " --> pdb=" O MET G 138 " (cutoff:3.500A) Processing helix chain 'G' and resid 163 through 190 removed outlier: 4.405A pdb=" N ARG G 170 " --> pdb=" O SER G 166 " (cutoff:3.500A) Processing helix chain 'G' and resid 194 through 212 removed outlier: 3.514A pdb=" N ALA G 198 " --> pdb=" O GLU G 194 " (cutoff:3.500A) removed outlier: 4.529A pdb=" N GLN G 199 " --> pdb=" O ASN G 195 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLY G 205 " --> pdb=" O GLU G 201 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N VAL G 206 " --> pdb=" O ALA G 202 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N GLU G 207 " --> pdb=" O SER G 203 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N LEU G 210 " --> pdb=" O VAL G 206 " (cutoff:3.500A) Processing helix chain 'M' and resid 2 through 24 removed outlier: 3.623A pdb=" N ALA M 22 " --> pdb=" O LEU M 18 " (cutoff:3.500A) removed outlier: 5.870A pdb=" N ASP M 24 " --> pdb=" O SER M 20 " (cutoff:3.500A) Processing helix chain 'M' and resid 25 through 82 removed outlier: 4.024A pdb=" N LEU M 29 " --> pdb=" O PRO M 25 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N GLU M 30 " --> pdb=" O GLU M 26 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N GLN M 31 " --> pdb=" O LYS M 27 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N ALA M 32 " --> pdb=" O VAL M 28 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N VAL M 33 " --> pdb=" O LEU M 29 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N THR M 50 " --> pdb=" O ALA M 46 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N GLU M 53 " --> pdb=" O ARG M 49 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LYS M 55 " --> pdb=" O ILE M 51 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ASP M 64 " --> pdb=" O ARG M 60 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N LEU M 77 " --> pdb=" O ASP M 73 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ALA M 78 " --> pdb=" O ARG M 74 " (cutoff:3.500A) Processing helix chain 'M' and resid 83 through 157 removed outlier: 4.000A pdb=" N GLU M 116 " --> pdb=" O ARG M 112 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N ASN M 117 " --> pdb=" O THR M 113 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N LYS M 128 " --> pdb=" O ALA M 124 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N ALA M 141 " --> pdb=" O ASN M 137 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG M 142 " --> pdb=" O MET M 138 " (cutoff:3.500A) Processing helix chain 'M' and resid 163 through 190 removed outlier: 4.404A pdb=" N ARG M 170 " --> pdb=" O SER M 166 " (cutoff:3.500A) Processing helix chain 'M' and resid 194 through 212 removed outlier: 3.514A pdb=" N ALA M 198 " --> pdb=" O GLU M 194 " (cutoff:3.500A) removed outlier: 4.529A pdb=" N GLN M 199 " --> pdb=" O ASN M 195 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLY M 205 " --> pdb=" O GLU M 201 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N VAL M 206 " --> pdb=" O ALA M 202 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N GLU M 207 " --> pdb=" O SER M 203 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N LEU M 210 " --> pdb=" O VAL M 206 " (cutoff:3.500A) Processing helix chain 'S' and resid 2 through 24 removed outlier: 3.623A pdb=" N ALA S 22 " --> pdb=" O LEU S 18 " (cutoff:3.500A) removed outlier: 5.870A pdb=" N ASP S 24 " --> pdb=" O SER S 20 " (cutoff:3.500A) Processing helix chain 'S' and resid 25 through 82 removed outlier: 4.024A pdb=" N LEU S 29 " --> pdb=" O PRO S 25 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N GLU S 30 " --> pdb=" O GLU S 26 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N GLN S 31 " --> pdb=" O LYS S 27 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N ALA S 32 " --> pdb=" O VAL S 28 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N VAL S 33 " --> pdb=" O LEU S 29 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N THR S 50 " --> pdb=" O ALA S 46 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLU S 53 " --> pdb=" O ARG S 49 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N LYS S 55 " --> pdb=" O ILE S 51 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ASP S 64 " --> pdb=" O ARG S 60 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N LEU S 77 " --> pdb=" O ASP S 73 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ALA S 78 " --> pdb=" O ARG S 74 " (cutoff:3.500A) Processing helix chain 'S' and resid 83 through 157 removed outlier: 4.001A pdb=" N GLU S 116 " --> pdb=" O ARG S 112 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ASN S 117 " --> pdb=" O THR S 113 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N LYS S 128 " --> pdb=" O ALA S 124 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N ALA S 141 " --> pdb=" O ASN S 137 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG S 142 " --> pdb=" O MET S 138 " (cutoff:3.500A) Processing helix chain 'S' and resid 163 through 190 removed outlier: 4.404A pdb=" N ARG S 170 " --> pdb=" O SER S 166 " (cutoff:3.500A) Processing helix chain 'S' and resid 194 through 212 removed outlier: 3.514A pdb=" N ALA S 198 " --> pdb=" O GLU S 194 " (cutoff:3.500A) removed outlier: 4.529A pdb=" N GLN S 199 " --> pdb=" O ASN S 195 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLY S 205 " --> pdb=" O GLU S 201 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N VAL S 206 " --> pdb=" O ALA S 202 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N GLU S 207 " --> pdb=" O SER S 203 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N LEU S 210 " --> pdb=" O VAL S 206 " (cutoff:3.500A) Processing helix chain 'Y' and resid 2 through 24 removed outlier: 3.623A pdb=" N ALA Y 22 " --> pdb=" O LEU Y 18 " (cutoff:3.500A) removed outlier: 5.870A pdb=" N ASP Y 24 " --> pdb=" O SER Y 20 " (cutoff:3.500A) Processing helix chain 'Y' and resid 25 through 82 removed outlier: 4.025A pdb=" N LEU Y 29 " --> pdb=" O PRO Y 25 " (cutoff:3.500A) removed outlier: 4.146A pdb=" N GLU Y 30 " --> pdb=" O GLU Y 26 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N GLN Y 31 " --> pdb=" O LYS Y 27 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N ALA Y 32 " --> pdb=" O VAL Y 28 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N VAL Y 33 " --> pdb=" O LEU Y 29 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N THR Y 50 " --> pdb=" O ALA Y 46 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLU Y 53 " --> pdb=" O ARG Y 49 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N LYS Y 55 " --> pdb=" O ILE Y 51 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ASP Y 64 " --> pdb=" O ARG Y 60 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N LEU Y 77 " --> pdb=" O ASP Y 73 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ALA Y 78 " --> pdb=" O ARG Y 74 " (cutoff:3.500A) Processing helix chain 'Y' and resid 83 through 157 removed outlier: 4.001A pdb=" N GLU Y 116 " --> pdb=" O ARG Y 112 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N ASN Y 117 " --> pdb=" O THR Y 113 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N LYS Y 128 " --> pdb=" O ALA Y 124 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N ALA Y 141 " --> pdb=" O ASN Y 137 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG Y 142 " --> pdb=" O MET Y 138 " (cutoff:3.500A) Processing helix chain 'Y' and resid 163 through 190 removed outlier: 4.406A pdb=" N ARG Y 170 " --> pdb=" O SER Y 166 " (cutoff:3.500A) Processing helix chain 'Y' and resid 194 through 212 removed outlier: 3.514A pdb=" N ALA Y 198 " --> pdb=" O GLU Y 194 " (cutoff:3.500A) removed outlier: 4.529A pdb=" N GLN Y 199 " --> pdb=" O ASN Y 195 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLY Y 205 " --> pdb=" O GLU Y 201 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N VAL Y 206 " --> pdb=" O ALA Y 202 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N GLU Y 207 " --> pdb=" O SER Y 203 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N LEU Y 210 " --> pdb=" O VAL Y 206 " (cutoff:3.500A) Processing helix chain '4' and resid 2 through 24 removed outlier: 3.623A pdb=" N ALA 4 22 " --> pdb=" O LEU 4 18 " (cutoff:3.500A) removed outlier: 5.870A pdb=" N ASP 4 24 " --> pdb=" O SER 4 20 " (cutoff:3.500A) Processing helix chain '4' and resid 25 through 82 removed outlier: 4.025A pdb=" N LEU 4 29 " --> pdb=" O PRO 4 25 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N GLU 4 30 " --> pdb=" O GLU 4 26 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N GLN 4 31 " --> pdb=" O LYS 4 27 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N ALA 4 32 " --> pdb=" O VAL 4 28 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N VAL 4 33 " --> pdb=" O LEU 4 29 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N THR 4 50 " --> pdb=" O ALA 4 46 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLU 4 53 " --> pdb=" O ARG 4 49 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N LYS 4 55 " --> pdb=" O ILE 4 51 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ASP 4 64 " --> pdb=" O ARG 4 60 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N LEU 4 77 " --> pdb=" O ASP 4 73 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ALA 4 78 " --> pdb=" O ARG 4 74 " (cutoff:3.500A) Processing helix chain '4' and resid 83 through 157 removed outlier: 4.002A pdb=" N GLU 4 116 " --> pdb=" O ARG 4 112 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ASN 4 117 " --> pdb=" O THR 4 113 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N LYS 4 128 " --> pdb=" O ALA 4 124 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N ALA 4 141 " --> pdb=" O ASN 4 137 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N ARG 4 142 " --> pdb=" O MET 4 138 " (cutoff:3.500A) Processing helix chain '4' and resid 163 through 190 removed outlier: 4.404A pdb=" N ARG 4 170 " --> pdb=" O SER 4 166 " (cutoff:3.500A) Processing helix chain '4' and resid 194 through 212 removed outlier: 3.514A pdb=" N ALA 4 198 " --> pdb=" O GLU 4 194 " (cutoff:3.500A) removed outlier: 4.529A pdb=" N GLN 4 199 " --> pdb=" O ASN 4 195 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLY 4 205 " --> pdb=" O GLU 4 201 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N VAL 4 206 " --> pdb=" O ALA 4 202 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N GLU 4 207 " --> pdb=" O SER 4 203 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N LEU 4 210 " --> pdb=" O VAL 4 206 " (cutoff:3.500A) Processing helix chain 'a' and resid 2 through 24 removed outlier: 3.623A pdb=" N ALA a 22 " --> pdb=" O LEU a 18 " (cutoff:3.500A) removed outlier: 5.870A pdb=" N ASP a 24 " --> pdb=" O SER a 20 " (cutoff:3.500A) Processing helix chain 'a' and resid 25 through 82 removed outlier: 4.024A pdb=" N LEU a 29 " --> pdb=" O PRO a 25 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N GLU a 30 " --> pdb=" O GLU a 26 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N GLN a 31 " --> pdb=" O LYS a 27 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N ALA a 32 " --> pdb=" O VAL a 28 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N VAL a 33 " --> pdb=" O LEU a 29 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N THR a 50 " --> pdb=" O ALA a 46 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLU a 53 " --> pdb=" O ARG a 49 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LYS a 55 " --> pdb=" O ILE a 51 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ASP a 64 " --> pdb=" O ARG a 60 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N LEU a 77 " --> pdb=" O ASP a 73 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ALA a 78 " --> pdb=" O ARG a 74 " (cutoff:3.500A) Processing helix chain 'a' and resid 83 through 157 removed outlier: 4.001A pdb=" N GLU a 116 " --> pdb=" O ARG a 112 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N ASN a 117 " --> pdb=" O THR a 113 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N LYS a 128 " --> pdb=" O ALA a 124 " (cutoff:3.500A) removed outlier: 4.230A pdb=" N ALA a 141 " --> pdb=" O ASN a 137 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG a 142 " --> pdb=" O MET a 138 " (cutoff:3.500A) Processing helix chain 'a' and resid 163 through 190 removed outlier: 4.404A pdb=" N ARG a 170 " --> pdb=" O SER a 166 " (cutoff:3.500A) Processing helix chain 'a' and resid 194 through 212 removed outlier: 3.514A pdb=" N ALA a 198 " --> pdb=" O GLU a 194 " (cutoff:3.500A) removed outlier: 4.529A pdb=" N GLN a 199 " --> pdb=" O ASN a 195 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLY a 205 " --> pdb=" O GLU a 201 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N VAL a 206 " --> pdb=" O ALA a 202 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N GLU a 207 " --> pdb=" O SER a 203 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N LEU a 210 " --> pdb=" O VAL a 206 " (cutoff:3.500A) Processing helix chain 'g' and resid 2 through 24 removed outlier: 3.623A pdb=" N ALA g 22 " --> pdb=" O LEU g 18 " (cutoff:3.500A) removed outlier: 5.870A pdb=" N ASP g 24 " --> pdb=" O SER g 20 " (cutoff:3.500A) Processing helix chain 'g' and resid 25 through 82 removed outlier: 4.024A pdb=" N LEU g 29 " --> pdb=" O PRO g 25 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N GLU g 30 " --> pdb=" O GLU g 26 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N GLN g 31 " --> pdb=" O LYS g 27 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N ALA g 32 " --> pdb=" O VAL g 28 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N VAL g 33 " --> pdb=" O LEU g 29 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N THR g 50 " --> pdb=" O ALA g 46 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLU g 53 " --> pdb=" O ARG g 49 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N LYS g 55 " --> pdb=" O ILE g 51 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ASP g 64 " --> pdb=" O ARG g 60 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N LEU g 77 " --> pdb=" O ASP g 73 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ALA g 78 " --> pdb=" O ARG g 74 " (cutoff:3.500A) Processing helix chain 'g' and resid 83 through 157 removed outlier: 4.001A pdb=" N GLU g 116 " --> pdb=" O ARG g 112 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ASN g 117 " --> pdb=" O THR g 113 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N LYS g 128 " --> pdb=" O ALA g 124 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N ALA g 141 " --> pdb=" O ASN g 137 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG g 142 " --> pdb=" O MET g 138 " (cutoff:3.500A) Processing helix chain 'g' and resid 163 through 190 removed outlier: 4.405A pdb=" N ARG g 170 " --> pdb=" O SER g 166 " (cutoff:3.500A) Processing helix chain 'g' and resid 194 through 212 removed outlier: 3.514A pdb=" N ALA g 198 " --> pdb=" O GLU g 194 " (cutoff:3.500A) removed outlier: 4.529A pdb=" N GLN g 199 " --> pdb=" O ASN g 195 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLY g 205 " --> pdb=" O GLU g 201 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N VAL g 206 " --> pdb=" O ALA g 202 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N GLU g 207 " --> pdb=" O SER g 203 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N LEU g 210 " --> pdb=" O VAL g 206 " (cutoff:3.500A) Processing helix chain 'm' and resid 2 through 24 removed outlier: 3.623A pdb=" N ALA m 22 " --> pdb=" O LEU m 18 " (cutoff:3.500A) removed outlier: 5.870A pdb=" N ASP m 24 " --> pdb=" O SER m 20 " (cutoff:3.500A) Processing helix chain 'm' and resid 25 through 82 removed outlier: 4.024A pdb=" N LEU m 29 " --> pdb=" O PRO m 25 " (cutoff:3.500A) removed outlier: 4.146A pdb=" N GLU m 30 " --> pdb=" O GLU m 26 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N GLN m 31 " --> pdb=" O LYS m 27 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N ALA m 32 " --> pdb=" O VAL m 28 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N VAL m 33 " --> pdb=" O LEU m 29 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N THR m 50 " --> pdb=" O ALA m 46 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLU m 53 " --> pdb=" O ARG m 49 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N LYS m 55 " --> pdb=" O ILE m 51 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ASP m 64 " --> pdb=" O ARG m 60 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N LEU m 77 " --> pdb=" O ASP m 73 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ALA m 78 " --> pdb=" O ARG m 74 " (cutoff:3.500A) Processing helix chain 'm' and resid 83 through 157 removed outlier: 4.001A pdb=" N GLU m 116 " --> pdb=" O ARG m 112 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N ASN m 117 " --> pdb=" O THR m 113 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N LYS m 128 " --> pdb=" O ALA m 124 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N ALA m 141 " --> pdb=" O ASN m 137 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG m 142 " --> pdb=" O MET m 138 " (cutoff:3.500A) Processing helix chain 'm' and resid 163 through 190 removed outlier: 4.405A pdb=" N ARG m 170 " --> pdb=" O SER m 166 " (cutoff:3.500A) Processing helix chain 'm' and resid 194 through 212 removed outlier: 3.514A pdb=" N ALA m 198 " --> pdb=" O GLU m 194 " (cutoff:3.500A) removed outlier: 4.529A pdb=" N GLN m 199 " --> pdb=" O ASN m 195 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLY m 205 " --> pdb=" O GLU m 201 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N VAL m 206 " --> pdb=" O ALA m 202 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N GLU m 207 " --> pdb=" O SER m 203 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N LEU m 210 " --> pdb=" O VAL m 206 " (cutoff:3.500A) Processing helix chain 's' and resid 2 through 24 removed outlier: 3.623A pdb=" N ALA s 22 " --> pdb=" O LEU s 18 " (cutoff:3.500A) removed outlier: 5.870A pdb=" N ASP s 24 " --> pdb=" O SER s 20 " (cutoff:3.500A) Processing helix chain 's' and resid 25 through 82 removed outlier: 4.024A pdb=" N LEU s 29 " --> pdb=" O PRO s 25 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N GLU s 30 " --> pdb=" O GLU s 26 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N GLN s 31 " --> pdb=" O LYS s 27 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N ALA s 32 " --> pdb=" O VAL s 28 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N VAL s 33 " --> pdb=" O LEU s 29 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N THR s 50 " --> pdb=" O ALA s 46 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N GLU s 53 " --> pdb=" O ARG s 49 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LYS s 55 " --> pdb=" O ILE s 51 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ASP s 64 " --> pdb=" O ARG s 60 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N LEU s 77 " --> pdb=" O ASP s 73 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ALA s 78 " --> pdb=" O ARG s 74 " (cutoff:3.500A) Processing helix chain 's' and resid 83 through 157 removed outlier: 4.000A pdb=" N GLU s 116 " --> pdb=" O ARG s 112 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N ASN s 117 " --> pdb=" O THR s 113 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N LYS s 128 " --> pdb=" O ALA s 124 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N ALA s 141 " --> pdb=" O ASN s 137 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG s 142 " --> pdb=" O MET s 138 " (cutoff:3.500A) Processing helix chain 's' and resid 163 through 190 removed outlier: 4.404A pdb=" N ARG s 170 " --> pdb=" O SER s 166 " (cutoff:3.500A) Processing helix chain 's' and resid 194 through 212 removed outlier: 3.514A pdb=" N ALA s 198 " --> pdb=" O GLU s 194 " (cutoff:3.500A) removed outlier: 4.529A pdb=" N GLN s 199 " --> pdb=" O ASN s 195 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLY s 205 " --> pdb=" O GLU s 201 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N VAL s 206 " --> pdb=" O ALA s 202 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N GLU s 207 " --> pdb=" O SER s 203 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N LEU s 210 " --> pdb=" O VAL s 206 " (cutoff:3.500A) Processing helix chain 'y' and resid 2 through 24 removed outlier: 3.623A pdb=" N ALA y 22 " --> pdb=" O LEU y 18 " (cutoff:3.500A) removed outlier: 5.870A pdb=" N ASP y 24 " --> pdb=" O SER y 20 " (cutoff:3.500A) Processing helix chain 'y' and resid 25 through 82 removed outlier: 4.024A pdb=" N LEU y 29 " --> pdb=" O PRO y 25 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N GLU y 30 " --> pdb=" O GLU y 26 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N GLN y 31 " --> pdb=" O LYS y 27 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N ALA y 32 " --> pdb=" O VAL y 28 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N VAL y 33 " --> pdb=" O LEU y 29 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N THR y 50 " --> pdb=" O ALA y 46 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLU y 53 " --> pdb=" O ARG y 49 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N LYS y 55 " --> pdb=" O ILE y 51 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ASP y 64 " --> pdb=" O ARG y 60 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N LEU y 77 " --> pdb=" O ASP y 73 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ALA y 78 " --> pdb=" O ARG y 74 " (cutoff:3.500A) Processing helix chain 'y' and resid 83 through 157 removed outlier: 4.001A pdb=" N GLU y 116 " --> pdb=" O ARG y 112 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ASN y 117 " --> pdb=" O THR y 113 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N LYS y 128 " --> pdb=" O ALA y 124 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N ALA y 141 " --> pdb=" O ASN y 137 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG y 142 " --> pdb=" O MET y 138 " (cutoff:3.500A) Processing helix chain 'y' and resid 163 through 190 removed outlier: 4.404A pdb=" N ARG y 170 " --> pdb=" O SER y 166 " (cutoff:3.500A) Processing helix chain 'y' and resid 194 through 212 removed outlier: 3.514A pdb=" N ALA y 198 " --> pdb=" O GLU y 194 " (cutoff:3.500A) removed outlier: 4.529A pdb=" N GLN y 199 " --> pdb=" O ASN y 195 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLY y 205 " --> pdb=" O GLU y 201 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N VAL y 206 " --> pdb=" O ALA y 202 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N GLU y 207 " --> pdb=" O SER y 203 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N LEU y 210 " --> pdb=" O VAL y 206 " (cutoff:3.500A) Processing helix chain 'AE' and resid 2 through 24 removed outlier: 3.623A pdb=" N ALAAE 22 " --> pdb=" O LEUAE 18 " (cutoff:3.500A) removed outlier: 5.870A pdb=" N ASPAE 24 " --> pdb=" O SERAE 20 " (cutoff:3.500A) Processing helix chain 'AE' and resid 25 through 82 removed outlier: 4.025A pdb=" N LEUAE 29 " --> pdb=" O PROAE 25 " (cutoff:3.500A) removed outlier: 4.146A pdb=" N GLUAE 30 " --> pdb=" O GLUAE 26 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N GLNAE 31 " --> pdb=" O LYSAE 27 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N ALAAE 32 " --> pdb=" O VALAE 28 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N VALAE 33 " --> pdb=" O LEUAE 29 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N THRAE 50 " --> pdb=" O ALAAE 46 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLUAE 53 " --> pdb=" O ARGAE 49 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N LYSAE 55 " --> pdb=" O ILEAE 51 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ASPAE 64 " --> pdb=" O ARGAE 60 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N LEUAE 77 " --> pdb=" O ASPAE 73 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ALAAE 78 " --> pdb=" O ARGAE 74 " (cutoff:3.500A) Processing helix chain 'AE' and resid 83 through 157 removed outlier: 4.001A pdb=" N GLUAE 116 " --> pdb=" O ARGAE 112 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N ASNAE 117 " --> pdb=" O THRAE 113 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N LYSAE 128 " --> pdb=" O ALAAE 124 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N ALAAE 141 " --> pdb=" O ASNAE 137 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARGAE 142 " --> pdb=" O METAE 138 " (cutoff:3.500A) Processing helix chain 'AE' and resid 163 through 190 removed outlier: 4.406A pdb=" N ARGAE 170 " --> pdb=" O SERAE 166 " (cutoff:3.500A) Processing helix chain 'AE' and resid 194 through 212 removed outlier: 3.514A pdb=" N ALAAE 198 " --> pdb=" O GLUAE 194 " (cutoff:3.500A) removed outlier: 4.529A pdb=" N GLNAE 199 " --> pdb=" O ASNAE 195 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLYAE 205 " --> pdb=" O GLUAE 201 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N VALAE 206 " --> pdb=" O ALAAE 202 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N GLUAE 207 " --> pdb=" O SERAE 203 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N LEUAE 210 " --> pdb=" O VALAE 206 " (cutoff:3.500A) Processing helix chain 'AK' and resid 2 through 24 removed outlier: 3.623A pdb=" N ALAAK 22 " --> pdb=" O LEUAK 18 " (cutoff:3.500A) removed outlier: 5.870A pdb=" N ASPAK 24 " --> pdb=" O SERAK 20 " (cutoff:3.500A) Processing helix chain 'AK' and resid 25 through 82 removed outlier: 4.025A pdb=" N LEUAK 29 " --> pdb=" O PROAK 25 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N GLUAK 30 " --> pdb=" O GLUAK 26 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N GLNAK 31 " --> pdb=" O LYSAK 27 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N ALAAK 32 " --> pdb=" O VALAK 28 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N VALAK 33 " --> pdb=" O LEUAK 29 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N THRAK 50 " --> pdb=" O ALAAK 46 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLUAK 53 " --> pdb=" O ARGAK 49 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N LYSAK 55 " --> pdb=" O ILEAK 51 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ASPAK 64 " --> pdb=" O ARGAK 60 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N LEUAK 77 " --> pdb=" O ASPAK 73 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ALAAK 78 " --> pdb=" O ARGAK 74 " (cutoff:3.500A) Processing helix chain 'AK' and resid 83 through 157 removed outlier: 4.002A pdb=" N GLUAK 116 " --> pdb=" O ARGAK 112 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ASNAK 117 " --> pdb=" O THRAK 113 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N LYSAK 128 " --> pdb=" O ALAAK 124 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N ALAAK 141 " --> pdb=" O ASNAK 137 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N ARGAK 142 " --> pdb=" O METAK 138 " (cutoff:3.500A) Processing helix chain 'AK' and resid 163 through 190 removed outlier: 4.404A pdb=" N ARGAK 170 " --> pdb=" O SERAK 166 " (cutoff:3.500A) Processing helix chain 'AK' and resid 194 through 212 removed outlier: 3.514A pdb=" N ALAAK 198 " --> pdb=" O GLUAK 194 " (cutoff:3.500A) removed outlier: 4.529A pdb=" N GLNAK 199 " --> pdb=" O ASNAK 195 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLYAK 205 " --> pdb=" O GLUAK 201 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N VALAK 206 " --> pdb=" O ALAAK 202 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N GLUAK 207 " --> pdb=" O SERAK 203 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N LEUAK 210 " --> pdb=" O VALAK 206 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 2 through 24 removed outlier: 3.623A pdb=" N ALAAQ 22 " --> pdb=" O LEUAQ 18 " (cutoff:3.500A) removed outlier: 5.870A pdb=" N ASPAQ 24 " --> pdb=" O SERAQ 20 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 25 through 82 removed outlier: 4.024A pdb=" N LEUAQ 29 " --> pdb=" O PROAQ 25 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N GLUAQ 30 " --> pdb=" O GLUAQ 26 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N GLNAQ 31 " --> pdb=" O LYSAQ 27 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N ALAAQ 32 " --> pdb=" O VALAQ 28 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N VALAQ 33 " --> pdb=" O LEUAQ 29 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N THRAQ 50 " --> pdb=" O ALAAQ 46 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLUAQ 53 " --> pdb=" O ARGAQ 49 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LYSAQ 55 " --> pdb=" O ILEAQ 51 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ASPAQ 64 " --> pdb=" O ARGAQ 60 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N LEUAQ 77 " --> pdb=" O ASPAQ 73 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ALAAQ 78 " --> pdb=" O ARGAQ 74 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 83 through 157 removed outlier: 4.001A pdb=" N GLUAQ 116 " --> pdb=" O ARGAQ 112 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N ASNAQ 117 " --> pdb=" O THRAQ 113 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N LYSAQ 128 " --> pdb=" O ALAAQ 124 " (cutoff:3.500A) removed outlier: 4.230A pdb=" N ALAAQ 141 " --> pdb=" O ASNAQ 137 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARGAQ 142 " --> pdb=" O METAQ 138 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 163 through 190 removed outlier: 4.404A pdb=" N ARGAQ 170 " --> pdb=" O SERAQ 166 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 194 through 212 removed outlier: 3.514A pdb=" N ALAAQ 198 " --> pdb=" O GLUAQ 194 " (cutoff:3.500A) removed outlier: 4.529A pdb=" N GLNAQ 199 " --> pdb=" O ASNAQ 195 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLYAQ 205 " --> pdb=" O GLUAQ 201 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N VALAQ 206 " --> pdb=" O ALAAQ 202 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N GLUAQ 207 " --> pdb=" O SERAQ 203 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N LEUAQ 210 " --> pdb=" O VALAQ 206 " (cutoff:3.500A) Processing helix chain 'C' and resid 2 through 24 removed outlier: 3.508A pdb=" N ALA C 22 " --> pdb=" O LEU C 18 " (cutoff:3.500A) removed outlier: 5.803A pdb=" N ASP C 24 " --> pdb=" O SER C 20 " (cutoff:3.500A) Processing helix chain 'C' and resid 25 through 82 removed outlier: 6.520A pdb=" N LEU C 29 " --> pdb=" O PRO C 25 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N GLU C 30 " --> pdb=" O GLU C 26 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N VAL C 33 " --> pdb=" O LEU C 29 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N GLU C 53 " --> pdb=" O ARG C 49 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLU C 54 " --> pdb=" O THR C 50 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N LYS C 55 " --> pdb=" O ILE C 51 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS C 70 " --> pdb=" O GLN C 66 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N LEU C 77 " --> pdb=" O ASP C 73 " (cutoff:3.500A) Processing helix chain 'C' and resid 83 through 157 removed outlier: 3.517A pdb=" N LEU C 97 " --> pdb=" O ARG C 93 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N ALA C 103 " --> pdb=" O ASP C 99 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ASN C 117 " --> pdb=" O THR C 113 " (cutoff:3.500A) Processing helix chain 'C' and resid 163 through 190 removed outlier: 4.323A pdb=" N ARG C 170 " --> pdb=" O SER C 166 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N MET C 171 " --> pdb=" O ALA C 167 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N GLY C 186 " --> pdb=" O SER C 182 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N GLU C 187 " --> pdb=" O GLN C 183 " (cutoff:3.500A) Processing helix chain 'C' and resid 191 through 215 removed outlier: 5.281A pdb=" N ASN C 195 " --> pdb=" O PHE C 191 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N GLN C 196 " --> pdb=" O GLY C 192 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N GLN C 199 " --> pdb=" O ASN C 195 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N VAL C 206 " --> pdb=" O ALA C 202 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N GLU C 207 " --> pdb=" O SER C 203 " (cutoff:3.500A) Processing helix chain 'H' and resid 2 through 24 removed outlier: 3.508A pdb=" N ALA H 22 " --> pdb=" O LEU H 18 " (cutoff:3.500A) removed outlier: 5.803A pdb=" N ASP H 24 " --> pdb=" O SER H 20 " (cutoff:3.500A) Processing helix chain 'H' and resid 25 through 82 removed outlier: 6.520A pdb=" N LEU H 29 " --> pdb=" O PRO H 25 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N GLU H 30 " --> pdb=" O GLU H 26 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N VAL H 33 " --> pdb=" O LEU H 29 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N GLU H 53 " --> pdb=" O ARG H 49 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLU H 54 " --> pdb=" O THR H 50 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N LYS H 55 " --> pdb=" O ILE H 51 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LYS H 70 " --> pdb=" O GLN H 66 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N LEU H 77 " --> pdb=" O ASP H 73 " (cutoff:3.500A) Processing helix chain 'H' and resid 83 through 157 removed outlier: 3.518A pdb=" N LEU H 97 " --> pdb=" O ARG H 93 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N ALA H 103 " --> pdb=" O ASP H 99 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ASN H 117 " --> pdb=" O THR H 113 " (cutoff:3.500A) Processing helix chain 'H' and resid 163 through 190 removed outlier: 4.323A pdb=" N ARG H 170 " --> pdb=" O SER H 166 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N MET H 171 " --> pdb=" O ALA H 167 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N GLY H 186 " --> pdb=" O SER H 182 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N GLU H 187 " --> pdb=" O GLN H 183 " (cutoff:3.500A) Processing helix chain 'H' and resid 191 through 215 removed outlier: 5.281A pdb=" N ASN H 195 " --> pdb=" O PHE H 191 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N GLN H 196 " --> pdb=" O GLY H 192 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N GLN H 199 " --> pdb=" O ASN H 195 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N VAL H 206 " --> pdb=" O ALA H 202 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N GLU H 207 " --> pdb=" O SER H 203 " (cutoff:3.500A) Processing helix chain 'N' and resid 2 through 24 removed outlier: 3.508A pdb=" N ALA N 22 " --> pdb=" O LEU N 18 " (cutoff:3.500A) removed outlier: 5.803A pdb=" N ASP N 24 " --> pdb=" O SER N 20 " (cutoff:3.500A) Processing helix chain 'N' and resid 25 through 82 removed outlier: 6.521A pdb=" N LEU N 29 " --> pdb=" O PRO N 25 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N GLU N 30 " --> pdb=" O GLU N 26 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N VAL N 33 " --> pdb=" O LEU N 29 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N GLU N 53 " --> pdb=" O ARG N 49 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLU N 54 " --> pdb=" O THR N 50 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N LYS N 55 " --> pdb=" O ILE N 51 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS N 70 " --> pdb=" O GLN N 66 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N LEU N 77 " --> pdb=" O ASP N 73 " (cutoff:3.500A) Processing helix chain 'N' and resid 83 through 157 removed outlier: 3.517A pdb=" N LEU N 97 " --> pdb=" O ARG N 93 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N ALA N 103 " --> pdb=" O ASP N 99 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ASN N 117 " --> pdb=" O THR N 113 " (cutoff:3.500A) Processing helix chain 'N' and resid 163 through 190 removed outlier: 4.323A pdb=" N ARG N 170 " --> pdb=" O SER N 166 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N MET N 171 " --> pdb=" O ALA N 167 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N GLY N 186 " --> pdb=" O SER N 182 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N GLU N 187 " --> pdb=" O GLN N 183 " (cutoff:3.500A) Processing helix chain 'N' and resid 191 through 215 removed outlier: 5.282A pdb=" N ASN N 195 " --> pdb=" O PHE N 191 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N GLN N 196 " --> pdb=" O GLY N 192 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N GLN N 199 " --> pdb=" O ASN N 195 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N VAL N 206 " --> pdb=" O ALA N 202 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N GLU N 207 " --> pdb=" O SER N 203 " (cutoff:3.500A) Processing helix chain 'T' and resid 2 through 24 removed outlier: 3.508A pdb=" N ALA T 22 " --> pdb=" O LEU T 18 " (cutoff:3.500A) removed outlier: 5.803A pdb=" N ASP T 24 " --> pdb=" O SER T 20 " (cutoff:3.500A) Processing helix chain 'T' and resid 25 through 82 removed outlier: 6.521A pdb=" N LEU T 29 " --> pdb=" O PRO T 25 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N GLU T 30 " --> pdb=" O GLU T 26 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N VAL T 33 " --> pdb=" O LEU T 29 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N GLU T 53 " --> pdb=" O ARG T 49 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLU T 54 " --> pdb=" O THR T 50 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N LYS T 55 " --> pdb=" O ILE T 51 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS T 70 " --> pdb=" O GLN T 66 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N LEU T 77 " --> pdb=" O ASP T 73 " (cutoff:3.500A) Processing helix chain 'T' and resid 83 through 157 removed outlier: 3.517A pdb=" N LEU T 97 " --> pdb=" O ARG T 93 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N ALA T 103 " --> pdb=" O ASP T 99 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ASN T 117 " --> pdb=" O THR T 113 " (cutoff:3.500A) Processing helix chain 'T' and resid 163 through 190 removed outlier: 4.322A pdb=" N ARG T 170 " --> pdb=" O SER T 166 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N MET T 171 " --> pdb=" O ALA T 167 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N GLY T 186 " --> pdb=" O SER T 182 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N GLU T 187 " --> pdb=" O GLN T 183 " (cutoff:3.500A) Processing helix chain 'T' and resid 191 through 215 removed outlier: 5.281A pdb=" N ASN T 195 " --> pdb=" O PHE T 191 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N GLN T 196 " --> pdb=" O GLY T 192 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N GLN T 199 " --> pdb=" O ASN T 195 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N VAL T 206 " --> pdb=" O ALA T 202 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N GLU T 207 " --> pdb=" O SER T 203 " (cutoff:3.500A) Processing helix chain 'Z' and resid 2 through 24 removed outlier: 3.508A pdb=" N ALA Z 22 " --> pdb=" O LEU Z 18 " (cutoff:3.500A) removed outlier: 5.803A pdb=" N ASP Z 24 " --> pdb=" O SER Z 20 " (cutoff:3.500A) Processing helix chain 'Z' and resid 25 through 82 removed outlier: 6.520A pdb=" N LEU Z 29 " --> pdb=" O PRO Z 25 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N GLU Z 30 " --> pdb=" O GLU Z 26 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N VAL Z 33 " --> pdb=" O LEU Z 29 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N GLU Z 53 " --> pdb=" O ARG Z 49 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLU Z 54 " --> pdb=" O THR Z 50 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N LYS Z 55 " --> pdb=" O ILE Z 51 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LYS Z 70 " --> pdb=" O GLN Z 66 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N LEU Z 77 " --> pdb=" O ASP Z 73 " (cutoff:3.500A) Processing helix chain 'Z' and resid 83 through 157 removed outlier: 3.517A pdb=" N LEU Z 97 " --> pdb=" O ARG Z 93 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N ALA Z 103 " --> pdb=" O ASP Z 99 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ASN Z 117 " --> pdb=" O THR Z 113 " (cutoff:3.500A) Processing helix chain 'Z' and resid 163 through 190 removed outlier: 4.323A pdb=" N ARG Z 170 " --> pdb=" O SER Z 166 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N MET Z 171 " --> pdb=" O ALA Z 167 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N GLY Z 186 " --> pdb=" O SER Z 182 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N GLU Z 187 " --> pdb=" O GLN Z 183 " (cutoff:3.500A) Processing helix chain 'Z' and resid 191 through 215 removed outlier: 5.281A pdb=" N ASN Z 195 " --> pdb=" O PHE Z 191 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N GLN Z 196 " --> pdb=" O GLY Z 192 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N GLN Z 199 " --> pdb=" O ASN Z 195 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N VAL Z 206 " --> pdb=" O ALA Z 202 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N GLU Z 207 " --> pdb=" O SER Z 203 " (cutoff:3.500A) Processing helix chain '5' and resid 2 through 24 removed outlier: 3.508A pdb=" N ALA 5 22 " --> pdb=" O LEU 5 18 " (cutoff:3.500A) removed outlier: 5.803A pdb=" N ASP 5 24 " --> pdb=" O SER 5 20 " (cutoff:3.500A) Processing helix chain '5' and resid 25 through 82 removed outlier: 6.520A pdb=" N LEU 5 29 " --> pdb=" O PRO 5 25 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N GLU 5 30 " --> pdb=" O GLU 5 26 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N VAL 5 33 " --> pdb=" O LEU 5 29 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N GLU 5 53 " --> pdb=" O ARG 5 49 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLU 5 54 " --> pdb=" O THR 5 50 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N LYS 5 55 " --> pdb=" O ILE 5 51 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS 5 70 " --> pdb=" O GLN 5 66 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N LEU 5 77 " --> pdb=" O ASP 5 73 " (cutoff:3.500A) Processing helix chain '5' and resid 83 through 157 removed outlier: 3.518A pdb=" N LEU 5 97 " --> pdb=" O ARG 5 93 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N ALA 5 103 " --> pdb=" O ASP 5 99 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ASN 5 117 " --> pdb=" O THR 5 113 " (cutoff:3.500A) Processing helix chain '5' and resid 163 through 190 removed outlier: 4.323A pdb=" N ARG 5 170 " --> pdb=" O SER 5 166 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N MET 5 171 " --> pdb=" O ALA 5 167 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N GLY 5 186 " --> pdb=" O SER 5 182 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N GLU 5 187 " --> pdb=" O GLN 5 183 " (cutoff:3.500A) Processing helix chain '5' and resid 191 through 215 removed outlier: 5.281A pdb=" N ASN 5 195 " --> pdb=" O PHE 5 191 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N GLN 5 196 " --> pdb=" O GLY 5 192 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N GLN 5 199 " --> pdb=" O ASN 5 195 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N VAL 5 206 " --> pdb=" O ALA 5 202 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N GLU 5 207 " --> pdb=" O SER 5 203 " (cutoff:3.500A) Processing helix chain 'b' and resid 2 through 24 removed outlier: 3.508A pdb=" N ALA b 22 " --> pdb=" O LEU b 18 " (cutoff:3.500A) removed outlier: 5.803A pdb=" N ASP b 24 " --> pdb=" O SER b 20 " (cutoff:3.500A) Processing helix chain 'b' and resid 25 through 82 removed outlier: 6.521A pdb=" N LEU b 29 " --> pdb=" O PRO b 25 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N GLU b 30 " --> pdb=" O GLU b 26 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N VAL b 33 " --> pdb=" O LEU b 29 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N GLU b 53 " --> pdb=" O ARG b 49 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLU b 54 " --> pdb=" O THR b 50 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N LYS b 55 " --> pdb=" O ILE b 51 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS b 70 " --> pdb=" O GLN b 66 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N LEU b 77 " --> pdb=" O ASP b 73 " (cutoff:3.500A) Processing helix chain 'b' and resid 83 through 157 removed outlier: 3.517A pdb=" N LEU b 97 " --> pdb=" O ARG b 93 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N ALA b 103 " --> pdb=" O ASP b 99 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ASN b 117 " --> pdb=" O THR b 113 " (cutoff:3.500A) Processing helix chain 'b' and resid 163 through 190 removed outlier: 4.322A pdb=" N ARG b 170 " --> pdb=" O SER b 166 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N MET b 171 " --> pdb=" O ALA b 167 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N GLY b 186 " --> pdb=" O SER b 182 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N GLU b 187 " --> pdb=" O GLN b 183 " (cutoff:3.500A) Processing helix chain 'b' and resid 191 through 215 removed outlier: 5.281A pdb=" N ASN b 195 " --> pdb=" O PHE b 191 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N GLN b 196 " --> pdb=" O GLY b 192 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N GLN b 199 " --> pdb=" O ASN b 195 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N VAL b 206 " --> pdb=" O ALA b 202 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N GLU b 207 " --> pdb=" O SER b 203 " (cutoff:3.500A) Processing helix chain 'h' and resid 2 through 24 removed outlier: 3.508A pdb=" N ALA h 22 " --> pdb=" O LEU h 18 " (cutoff:3.500A) removed outlier: 5.803A pdb=" N ASP h 24 " --> pdb=" O SER h 20 " (cutoff:3.500A) Processing helix chain 'h' and resid 25 through 82 removed outlier: 6.520A pdb=" N LEU h 29 " --> pdb=" O PRO h 25 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N GLU h 30 " --> pdb=" O GLU h 26 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N VAL h 33 " --> pdb=" O LEU h 29 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N GLU h 53 " --> pdb=" O ARG h 49 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLU h 54 " --> pdb=" O THR h 50 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N LYS h 55 " --> pdb=" O ILE h 51 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS h 70 " --> pdb=" O GLN h 66 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N LEU h 77 " --> pdb=" O ASP h 73 " (cutoff:3.500A) Processing helix chain 'h' and resid 83 through 157 removed outlier: 3.517A pdb=" N LEU h 97 " --> pdb=" O ARG h 93 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N ALA h 103 " --> pdb=" O ASP h 99 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ASN h 117 " --> pdb=" O THR h 113 " (cutoff:3.500A) Processing helix chain 'h' and resid 163 through 190 removed outlier: 4.323A pdb=" N ARG h 170 " --> pdb=" O SER h 166 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N MET h 171 " --> pdb=" O ALA h 167 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N GLY h 186 " --> pdb=" O SER h 182 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N GLU h 187 " --> pdb=" O GLN h 183 " (cutoff:3.500A) Processing helix chain 'h' and resid 191 through 215 removed outlier: 5.281A pdb=" N ASN h 195 " --> pdb=" O PHE h 191 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N GLN h 196 " --> pdb=" O GLY h 192 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N GLN h 199 " --> pdb=" O ASN h 195 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N VAL h 206 " --> pdb=" O ALA h 202 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N GLU h 207 " --> pdb=" O SER h 203 " (cutoff:3.500A) Processing helix chain 'n' and resid 2 through 24 removed outlier: 3.508A pdb=" N ALA n 22 " --> pdb=" O LEU n 18 " (cutoff:3.500A) removed outlier: 5.803A pdb=" N ASP n 24 " --> pdb=" O SER n 20 " (cutoff:3.500A) Processing helix chain 'n' and resid 25 through 82 removed outlier: 6.520A pdb=" N LEU n 29 " --> pdb=" O PRO n 25 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N GLU n 30 " --> pdb=" O GLU n 26 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N VAL n 33 " --> pdb=" O LEU n 29 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N GLU n 53 " --> pdb=" O ARG n 49 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLU n 54 " --> pdb=" O THR n 50 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N LYS n 55 " --> pdb=" O ILE n 51 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LYS n 70 " --> pdb=" O GLN n 66 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N LEU n 77 " --> pdb=" O ASP n 73 " (cutoff:3.500A) Processing helix chain 'n' and resid 83 through 157 removed outlier: 3.518A pdb=" N LEU n 97 " --> pdb=" O ARG n 93 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N ALA n 103 " --> pdb=" O ASP n 99 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ASN n 117 " --> pdb=" O THR n 113 " (cutoff:3.500A) Processing helix chain 'n' and resid 163 through 190 removed outlier: 4.323A pdb=" N ARG n 170 " --> pdb=" O SER n 166 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N MET n 171 " --> pdb=" O ALA n 167 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N GLY n 186 " --> pdb=" O SER n 182 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N GLU n 187 " --> pdb=" O GLN n 183 " (cutoff:3.500A) Processing helix chain 'n' and resid 191 through 215 removed outlier: 5.281A pdb=" N ASN n 195 " --> pdb=" O PHE n 191 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N GLN n 196 " --> pdb=" O GLY n 192 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N GLN n 199 " --> pdb=" O ASN n 195 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N VAL n 206 " --> pdb=" O ALA n 202 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N GLU n 207 " --> pdb=" O SER n 203 " (cutoff:3.500A) Processing helix chain 't' and resid 2 through 24 removed outlier: 3.508A pdb=" N ALA t 22 " --> pdb=" O LEU t 18 " (cutoff:3.500A) removed outlier: 5.803A pdb=" N ASP t 24 " --> pdb=" O SER t 20 " (cutoff:3.500A) Processing helix chain 't' and resid 25 through 82 removed outlier: 6.521A pdb=" N LEU t 29 " --> pdb=" O PRO t 25 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N GLU t 30 " --> pdb=" O GLU t 26 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N VAL t 33 " --> pdb=" O LEU t 29 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N GLU t 53 " --> pdb=" O ARG t 49 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLU t 54 " --> pdb=" O THR t 50 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N LYS t 55 " --> pdb=" O ILE t 51 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS t 70 " --> pdb=" O GLN t 66 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N LEU t 77 " --> pdb=" O ASP t 73 " (cutoff:3.500A) Processing helix chain 't' and resid 83 through 157 removed outlier: 3.517A pdb=" N LEU t 97 " --> pdb=" O ARG t 93 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N ALA t 103 " --> pdb=" O ASP t 99 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ASN t 117 " --> pdb=" O THR t 113 " (cutoff:3.500A) Processing helix chain 't' and resid 163 through 190 removed outlier: 4.323A pdb=" N ARG t 170 " --> pdb=" O SER t 166 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N MET t 171 " --> pdb=" O ALA t 167 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N GLY t 186 " --> pdb=" O SER t 182 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N GLU t 187 " --> pdb=" O GLN t 183 " (cutoff:3.500A) Processing helix chain 't' and resid 191 through 215 removed outlier: 5.282A pdb=" N ASN t 195 " --> pdb=" O PHE t 191 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N GLN t 196 " --> pdb=" O GLY t 192 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N GLN t 199 " --> pdb=" O ASN t 195 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N VAL t 206 " --> pdb=" O ALA t 202 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N GLU t 207 " --> pdb=" O SER t 203 " (cutoff:3.500A) Processing helix chain 'z' and resid 2 through 24 removed outlier: 3.508A pdb=" N ALA z 22 " --> pdb=" O LEU z 18 " (cutoff:3.500A) removed outlier: 5.803A pdb=" N ASP z 24 " --> pdb=" O SER z 20 " (cutoff:3.500A) Processing helix chain 'z' and resid 25 through 82 removed outlier: 6.521A pdb=" N LEU z 29 " --> pdb=" O PRO z 25 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N GLU z 30 " --> pdb=" O GLU z 26 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N VAL z 33 " --> pdb=" O LEU z 29 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N GLU z 53 " --> pdb=" O ARG z 49 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLU z 54 " --> pdb=" O THR z 50 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N LYS z 55 " --> pdb=" O ILE z 51 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS z 70 " --> pdb=" O GLN z 66 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N LEU z 77 " --> pdb=" O ASP z 73 " (cutoff:3.500A) Processing helix chain 'z' and resid 83 through 157 removed outlier: 3.517A pdb=" N LEU z 97 " --> pdb=" O ARG z 93 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N ALA z 103 " --> pdb=" O ASP z 99 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ASN z 117 " --> pdb=" O THR z 113 " (cutoff:3.500A) Processing helix chain 'z' and resid 163 through 190 removed outlier: 4.322A pdb=" N ARG z 170 " --> pdb=" O SER z 166 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N MET z 171 " --> pdb=" O ALA z 167 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N GLY z 186 " --> pdb=" O SER z 182 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N GLU z 187 " --> pdb=" O GLN z 183 " (cutoff:3.500A) Processing helix chain 'z' and resid 191 through 215 removed outlier: 5.281A pdb=" N ASN z 195 " --> pdb=" O PHE z 191 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N GLN z 196 " --> pdb=" O GLY z 192 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N GLN z 199 " --> pdb=" O ASN z 195 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N VAL z 206 " --> pdb=" O ALA z 202 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N GLU z 207 " --> pdb=" O SER z 203 " (cutoff:3.500A) Processing helix chain 'AF' and resid 2 through 24 removed outlier: 3.508A pdb=" N ALAAF 22 " --> pdb=" O LEUAF 18 " (cutoff:3.500A) removed outlier: 5.803A pdb=" N ASPAF 24 " --> pdb=" O SERAF 20 " (cutoff:3.500A) Processing helix chain 'AF' and resid 25 through 82 removed outlier: 6.520A pdb=" N LEUAF 29 " --> pdb=" O PROAF 25 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N GLUAF 30 " --> pdb=" O GLUAF 26 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N VALAF 33 " --> pdb=" O LEUAF 29 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N GLUAF 53 " --> pdb=" O ARGAF 49 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLUAF 54 " --> pdb=" O THRAF 50 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N LYSAF 55 " --> pdb=" O ILEAF 51 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LYSAF 70 " --> pdb=" O GLNAF 66 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N LEUAF 77 " --> pdb=" O ASPAF 73 " (cutoff:3.500A) Processing helix chain 'AF' and resid 83 through 157 removed outlier: 3.517A pdb=" N LEUAF 97 " --> pdb=" O ARGAF 93 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N ALAAF 103 " --> pdb=" O ASPAF 99 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ASNAF 117 " --> pdb=" O THRAF 113 " (cutoff:3.500A) Processing helix chain 'AF' and resid 163 through 190 removed outlier: 4.323A pdb=" N ARGAF 170 " --> pdb=" O SERAF 166 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N METAF 171 " --> pdb=" O ALAAF 167 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N GLYAF 186 " --> pdb=" O SERAF 182 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N GLUAF 187 " --> pdb=" O GLNAF 183 " (cutoff:3.500A) Processing helix chain 'AF' and resid 191 through 215 removed outlier: 5.281A pdb=" N ASNAF 195 " --> pdb=" O PHEAF 191 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N GLNAF 196 " --> pdb=" O GLYAF 192 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N GLNAF 199 " --> pdb=" O ASNAF 195 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N VALAF 206 " --> pdb=" O ALAAF 202 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N GLUAF 207 " --> pdb=" O SERAF 203 " (cutoff:3.500A) Processing helix chain 'AL' and resid 2 through 24 removed outlier: 3.508A pdb=" N ALAAL 22 " --> pdb=" O LEUAL 18 " (cutoff:3.500A) removed outlier: 5.803A pdb=" N ASPAL 24 " --> pdb=" O SERAL 20 " (cutoff:3.500A) Processing helix chain 'AL' and resid 25 through 82 removed outlier: 6.520A pdb=" N LEUAL 29 " --> pdb=" O PROAL 25 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N GLUAL 30 " --> pdb=" O GLUAL 26 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N VALAL 33 " --> pdb=" O LEUAL 29 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N GLUAL 53 " --> pdb=" O ARGAL 49 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLUAL 54 " --> pdb=" O THRAL 50 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N LYSAL 55 " --> pdb=" O ILEAL 51 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYSAL 70 " --> pdb=" O GLNAL 66 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N LEUAL 77 " --> pdb=" O ASPAL 73 " (cutoff:3.500A) Processing helix chain 'AL' and resid 83 through 157 removed outlier: 3.518A pdb=" N LEUAL 97 " --> pdb=" O ARGAL 93 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N ALAAL 103 " --> pdb=" O ASPAL 99 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ASNAL 117 " --> pdb=" O THRAL 113 " (cutoff:3.500A) Processing helix chain 'AL' and resid 163 through 190 removed outlier: 4.323A pdb=" N ARGAL 170 " --> pdb=" O SERAL 166 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N METAL 171 " --> pdb=" O ALAAL 167 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N GLYAL 186 " --> pdb=" O SERAL 182 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N GLUAL 187 " --> pdb=" O GLNAL 183 " (cutoff:3.500A) Processing helix chain 'AL' and resid 191 through 215 removed outlier: 5.281A pdb=" N ASNAL 195 " --> pdb=" O PHEAL 191 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N GLNAL 196 " --> pdb=" O GLYAL 192 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N GLNAL 199 " --> pdb=" O ASNAL 195 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N VALAL 206 " --> pdb=" O ALAAL 202 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N GLUAL 207 " --> pdb=" O SERAL 203 " (cutoff:3.500A) Processing helix chain 'AR' and resid 2 through 24 removed outlier: 3.508A pdb=" N ALAAR 22 " --> pdb=" O LEUAR 18 " (cutoff:3.500A) removed outlier: 5.803A pdb=" N ASPAR 24 " --> pdb=" O SERAR 20 " (cutoff:3.500A) Processing helix chain 'AR' and resid 25 through 82 removed outlier: 6.521A pdb=" N LEUAR 29 " --> pdb=" O PROAR 25 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N GLUAR 30 " --> pdb=" O GLUAR 26 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N VALAR 33 " --> pdb=" O LEUAR 29 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N GLUAR 53 " --> pdb=" O ARGAR 49 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLUAR 54 " --> pdb=" O THRAR 50 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N LYSAR 55 " --> pdb=" O ILEAR 51 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYSAR 70 " --> pdb=" O GLNAR 66 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N LEUAR 77 " --> pdb=" O ASPAR 73 " (cutoff:3.500A) Processing helix chain 'AR' and resid 83 through 157 removed outlier: 3.517A pdb=" N LEUAR 97 " --> pdb=" O ARGAR 93 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N ALAAR 103 " --> pdb=" O ASPAR 99 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ASNAR 117 " --> pdb=" O THRAR 113 " (cutoff:3.500A) Processing helix chain 'AR' and resid 163 through 190 removed outlier: 4.322A pdb=" N ARGAR 170 " --> pdb=" O SERAR 166 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N METAR 171 " --> pdb=" O ALAAR 167 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N GLYAR 186 " --> pdb=" O SERAR 182 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N GLUAR 187 " --> pdb=" O GLNAR 183 " (cutoff:3.500A) Processing helix chain 'AR' and resid 191 through 215 removed outlier: 5.281A pdb=" N ASNAR 195 " --> pdb=" O PHEAR 191 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N GLNAR 196 " --> pdb=" O GLYAR 192 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N GLNAR 199 " --> pdb=" O ASNAR 195 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N VALAR 206 " --> pdb=" O ALAAR 202 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N GLUAR 207 " --> pdb=" O SERAR 203 " (cutoff:3.500A) Processing helix chain 'E' and resid 2 through 24 removed outlier: 3.542A pdb=" N ALA E 22 " --> pdb=" O LEU E 18 " (cutoff:3.500A) removed outlier: 5.601A pdb=" N ASP E 24 " --> pdb=" O SER E 20 " (cutoff:3.500A) Processing helix chain 'E' and resid 25 through 82 removed outlier: 5.644A pdb=" N LEU E 29 " --> pdb=" O PRO E 25 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N THR E 50 " --> pdb=" O ALA E 46 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N GLU E 53 " --> pdb=" O ARG E 49 " (cutoff:3.500A) Processing helix chain 'E' and resid 83 through 157 removed outlier: 3.590A pdb=" N GLN E 110 " --> pdb=" O THR E 106 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ALA E 124 " --> pdb=" O ARG E 120 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N MET E 138 " --> pdb=" O THR E 134 " (cutoff:3.500A) removed outlier: 4.393A pdb=" N ALA E 141 " --> pdb=" O ASN E 137 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LYS E 147 " --> pdb=" O ALA E 143 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N THR E 155 " --> pdb=" O GLU E 151 " (cutoff:3.500A) Processing helix chain 'E' and resid 163 through 190 removed outlier: 3.565A pdb=" N ARG E 170 " --> pdb=" O SER E 166 " (cutoff:3.500A) Processing helix chain 'E' and resid 191 through 215 removed outlier: 3.716A pdb=" N ASN E 195 " --> pdb=" O PHE E 191 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N GLN E 196 " --> pdb=" O GLY E 192 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N GLN E 199 " --> pdb=" O ASN E 195 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N GLY E 205 " --> pdb=" O GLU E 201 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N VAL E 206 " --> pdb=" O ALA E 202 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLU E 207 " --> pdb=" O SER E 203 " (cutoff:3.500A) Processing helix chain 'I' and resid 2 through 24 removed outlier: 3.542A pdb=" N ALA I 22 " --> pdb=" O LEU I 18 " (cutoff:3.500A) removed outlier: 5.600A pdb=" N ASP I 24 " --> pdb=" O SER I 20 " (cutoff:3.500A) Processing helix chain 'I' and resid 25 through 82 removed outlier: 5.644A pdb=" N LEU I 29 " --> pdb=" O PRO I 25 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N THR I 50 " --> pdb=" O ALA I 46 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLU I 53 " --> pdb=" O ARG I 49 " (cutoff:3.500A) Processing helix chain 'I' and resid 83 through 157 removed outlier: 3.590A pdb=" N GLN I 110 " --> pdb=" O THR I 106 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ALA I 124 " --> pdb=" O ARG I 120 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N MET I 138 " --> pdb=" O THR I 134 " (cutoff:3.500A) removed outlier: 4.393A pdb=" N ALA I 141 " --> pdb=" O ASN I 137 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LYS I 147 " --> pdb=" O ALA I 143 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N THR I 155 " --> pdb=" O GLU I 151 " (cutoff:3.500A) Processing helix chain 'I' and resid 163 through 190 removed outlier: 3.564A pdb=" N ARG I 170 " --> pdb=" O SER I 166 " (cutoff:3.500A) Processing helix chain 'I' and resid 191 through 215 removed outlier: 3.716A pdb=" N ASN I 195 " --> pdb=" O PHE I 191 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N GLN I 196 " --> pdb=" O GLY I 192 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N GLN I 199 " --> pdb=" O ASN I 195 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N GLY I 205 " --> pdb=" O GLU I 201 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N VAL I 206 " --> pdb=" O ALA I 202 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N GLU I 207 " --> pdb=" O SER I 203 " (cutoff:3.500A) Processing helix chain 'O' and resid 2 through 24 removed outlier: 3.542A pdb=" N ALA O 22 " --> pdb=" O LEU O 18 " (cutoff:3.500A) removed outlier: 5.600A pdb=" N ASP O 24 " --> pdb=" O SER O 20 " (cutoff:3.500A) Processing helix chain 'O' and resid 25 through 82 removed outlier: 5.644A pdb=" N LEU O 29 " --> pdb=" O PRO O 25 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N THR O 50 " --> pdb=" O ALA O 46 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N GLU O 53 " --> pdb=" O ARG O 49 " (cutoff:3.500A) Processing helix chain 'O' and resid 83 through 157 removed outlier: 3.590A pdb=" N GLN O 110 " --> pdb=" O THR O 106 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ALA O 124 " --> pdb=" O ARG O 120 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N MET O 138 " --> pdb=" O THR O 134 " (cutoff:3.500A) removed outlier: 4.393A pdb=" N ALA O 141 " --> pdb=" O ASN O 137 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LYS O 147 " --> pdb=" O ALA O 143 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N THR O 155 " --> pdb=" O GLU O 151 " (cutoff:3.500A) Processing helix chain 'O' and resid 163 through 190 removed outlier: 3.565A pdb=" N ARG O 170 " --> pdb=" O SER O 166 " (cutoff:3.500A) Processing helix chain 'O' and resid 191 through 215 removed outlier: 3.716A pdb=" N ASN O 195 " --> pdb=" O PHE O 191 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N GLN O 196 " --> pdb=" O GLY O 192 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N GLN O 199 " --> pdb=" O ASN O 195 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N GLY O 205 " --> pdb=" O GLU O 201 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N VAL O 206 " --> pdb=" O ALA O 202 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLU O 207 " --> pdb=" O SER O 203 " (cutoff:3.500A) Processing helix chain 'U' and resid 2 through 24 removed outlier: 3.541A pdb=" N ALA U 22 " --> pdb=" O LEU U 18 " (cutoff:3.500A) removed outlier: 5.601A pdb=" N ASP U 24 " --> pdb=" O SER U 20 " (cutoff:3.500A) Processing helix chain 'U' and resid 25 through 82 removed outlier: 5.644A pdb=" N LEU U 29 " --> pdb=" O PRO U 25 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N THR U 50 " --> pdb=" O ALA U 46 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N GLU U 53 " --> pdb=" O ARG U 49 " (cutoff:3.500A) Processing helix chain 'U' and resid 83 through 157 removed outlier: 3.590A pdb=" N GLN U 110 " --> pdb=" O THR U 106 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ALA U 124 " --> pdb=" O ARG U 120 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N MET U 138 " --> pdb=" O THR U 134 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N ALA U 141 " --> pdb=" O ASN U 137 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LYS U 147 " --> pdb=" O ALA U 143 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N THR U 155 " --> pdb=" O GLU U 151 " (cutoff:3.500A) Processing helix chain 'U' and resid 163 through 190 removed outlier: 3.564A pdb=" N ARG U 170 " --> pdb=" O SER U 166 " (cutoff:3.500A) Processing helix chain 'U' and resid 191 through 215 removed outlier: 3.716A pdb=" N ASN U 195 " --> pdb=" O PHE U 191 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N GLN U 196 " --> pdb=" O GLY U 192 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N GLN U 199 " --> pdb=" O ASN U 195 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N GLY U 205 " --> pdb=" O GLU U 201 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N VAL U 206 " --> pdb=" O ALA U 202 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N GLU U 207 " --> pdb=" O SER U 203 " (cutoff:3.500A) Processing helix chain '0' and resid 2 through 24 removed outlier: 3.542A pdb=" N ALA 0 22 " --> pdb=" O LEU 0 18 " (cutoff:3.500A) removed outlier: 5.601A pdb=" N ASP 0 24 " --> pdb=" O SER 0 20 " (cutoff:3.500A) Processing helix chain '0' and resid 25 through 82 removed outlier: 5.644A pdb=" N LEU 0 29 " --> pdb=" O PRO 0 25 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N THR 0 50 " --> pdb=" O ALA 0 46 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N GLU 0 53 " --> pdb=" O ARG 0 49 " (cutoff:3.500A) Processing helix chain '0' and resid 83 through 157 removed outlier: 3.590A pdb=" N GLN 0 110 " --> pdb=" O THR 0 106 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ALA 0 124 " --> pdb=" O ARG 0 120 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N MET 0 138 " --> pdb=" O THR 0 134 " (cutoff:3.500A) removed outlier: 4.393A pdb=" N ALA 0 141 " --> pdb=" O ASN 0 137 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LYS 0 147 " --> pdb=" O ALA 0 143 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N THR 0 155 " --> pdb=" O GLU 0 151 " (cutoff:3.500A) Processing helix chain '0' and resid 163 through 190 removed outlier: 3.565A pdb=" N ARG 0 170 " --> pdb=" O SER 0 166 " (cutoff:3.500A) Processing helix chain '0' and resid 191 through 215 removed outlier: 3.716A pdb=" N ASN 0 195 " --> pdb=" O PHE 0 191 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N GLN 0 196 " --> pdb=" O GLY 0 192 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N GLN 0 199 " --> pdb=" O ASN 0 195 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N GLY 0 205 " --> pdb=" O GLU 0 201 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N VAL 0 206 " --> pdb=" O ALA 0 202 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLU 0 207 " --> pdb=" O SER 0 203 " (cutoff:3.500A) Processing helix chain '6' and resid 2 through 24 removed outlier: 3.542A pdb=" N ALA 6 22 " --> pdb=" O LEU 6 18 " (cutoff:3.500A) removed outlier: 5.600A pdb=" N ASP 6 24 " --> pdb=" O SER 6 20 " (cutoff:3.500A) Processing helix chain '6' and resid 25 through 82 removed outlier: 5.644A pdb=" N LEU 6 29 " --> pdb=" O PRO 6 25 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N THR 6 50 " --> pdb=" O ALA 6 46 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLU 6 53 " --> pdb=" O ARG 6 49 " (cutoff:3.500A) Processing helix chain '6' and resid 83 through 157 removed outlier: 3.591A pdb=" N GLN 6 110 " --> pdb=" O THR 6 106 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ALA 6 124 " --> pdb=" O ARG 6 120 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N MET 6 138 " --> pdb=" O THR 6 134 " (cutoff:3.500A) removed outlier: 4.393A pdb=" N ALA 6 141 " --> pdb=" O ASN 6 137 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LYS 6 147 " --> pdb=" O ALA 6 143 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N THR 6 155 " --> pdb=" O GLU 6 151 " (cutoff:3.500A) Processing helix chain '6' and resid 163 through 190 removed outlier: 3.565A pdb=" N ARG 6 170 " --> pdb=" O SER 6 166 " (cutoff:3.500A) Processing helix chain '6' and resid 191 through 215 removed outlier: 3.716A pdb=" N ASN 6 195 " --> pdb=" O PHE 6 191 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N GLN 6 196 " --> pdb=" O GLY 6 192 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N GLN 6 199 " --> pdb=" O ASN 6 195 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N GLY 6 205 " --> pdb=" O GLU 6 201 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N VAL 6 206 " --> pdb=" O ALA 6 202 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLU 6 207 " --> pdb=" O SER 6 203 " (cutoff:3.500A) Processing helix chain 'c' and resid 2 through 24 removed outlier: 3.542A pdb=" N ALA c 22 " --> pdb=" O LEU c 18 " (cutoff:3.500A) removed outlier: 5.601A pdb=" N ASP c 24 " --> pdb=" O SER c 20 " (cutoff:3.500A) Processing helix chain 'c' and resid 25 through 82 removed outlier: 5.645A pdb=" N LEU c 29 " --> pdb=" O PRO c 25 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N THR c 50 " --> pdb=" O ALA c 46 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLU c 53 " --> pdb=" O ARG c 49 " (cutoff:3.500A) Processing helix chain 'c' and resid 83 through 157 removed outlier: 3.591A pdb=" N GLN c 110 " --> pdb=" O THR c 106 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ALA c 124 " --> pdb=" O ARG c 120 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N MET c 138 " --> pdb=" O THR c 134 " (cutoff:3.500A) removed outlier: 4.393A pdb=" N ALA c 141 " --> pdb=" O ASN c 137 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LYS c 147 " --> pdb=" O ALA c 143 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N THR c 155 " --> pdb=" O GLU c 151 " (cutoff:3.500A) Processing helix chain 'c' and resid 163 through 190 removed outlier: 3.565A pdb=" N ARG c 170 " --> pdb=" O SER c 166 " (cutoff:3.500A) Processing helix chain 'c' and resid 191 through 215 removed outlier: 3.716A pdb=" N ASN c 195 " --> pdb=" O PHE c 191 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N GLN c 196 " --> pdb=" O GLY c 192 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N GLN c 199 " --> pdb=" O ASN c 195 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N GLY c 205 " --> pdb=" O GLU c 201 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N VAL c 206 " --> pdb=" O ALA c 202 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLU c 207 " --> pdb=" O SER c 203 " (cutoff:3.500A) Processing helix chain 'i' and resid 2 through 24 removed outlier: 3.542A pdb=" N ALA i 22 " --> pdb=" O LEU i 18 " (cutoff:3.500A) removed outlier: 5.601A pdb=" N ASP i 24 " --> pdb=" O SER i 20 " (cutoff:3.500A) Processing helix chain 'i' and resid 25 through 82 removed outlier: 5.644A pdb=" N LEU i 29 " --> pdb=" O PRO i 25 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N THR i 50 " --> pdb=" O ALA i 46 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N GLU i 53 " --> pdb=" O ARG i 49 " (cutoff:3.500A) Processing helix chain 'i' and resid 83 through 157 removed outlier: 3.590A pdb=" N GLN i 110 " --> pdb=" O THR i 106 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ALA i 124 " --> pdb=" O ARG i 120 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N MET i 138 " --> pdb=" O THR i 134 " (cutoff:3.500A) removed outlier: 4.393A pdb=" N ALA i 141 " --> pdb=" O ASN i 137 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LYS i 147 " --> pdb=" O ALA i 143 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N THR i 155 " --> pdb=" O GLU i 151 " (cutoff:3.500A) Processing helix chain 'i' and resid 163 through 190 removed outlier: 3.565A pdb=" N ARG i 170 " --> pdb=" O SER i 166 " (cutoff:3.500A) Processing helix chain 'i' and resid 191 through 215 removed outlier: 3.716A pdb=" N ASN i 195 " --> pdb=" O PHE i 191 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N GLN i 196 " --> pdb=" O GLY i 192 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N GLN i 199 " --> pdb=" O ASN i 195 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N GLY i 205 " --> pdb=" O GLU i 201 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N VAL i 206 " --> pdb=" O ALA i 202 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLU i 207 " --> pdb=" O SER i 203 " (cutoff:3.500A) Processing helix chain 'o' and resid 2 through 24 removed outlier: 3.542A pdb=" N ALA o 22 " --> pdb=" O LEU o 18 " (cutoff:3.500A) removed outlier: 5.600A pdb=" N ASP o 24 " --> pdb=" O SER o 20 " (cutoff:3.500A) Processing helix chain 'o' and resid 25 through 82 removed outlier: 5.644A pdb=" N LEU o 29 " --> pdb=" O PRO o 25 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N THR o 50 " --> pdb=" O ALA o 46 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLU o 53 " --> pdb=" O ARG o 49 " (cutoff:3.500A) Processing helix chain 'o' and resid 83 through 157 removed outlier: 3.590A pdb=" N GLN o 110 " --> pdb=" O THR o 106 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ALA o 124 " --> pdb=" O ARG o 120 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N MET o 138 " --> pdb=" O THR o 134 " (cutoff:3.500A) removed outlier: 4.393A pdb=" N ALA o 141 " --> pdb=" O ASN o 137 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LYS o 147 " --> pdb=" O ALA o 143 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N THR o 155 " --> pdb=" O GLU o 151 " (cutoff:3.500A) Processing helix chain 'o' and resid 163 through 190 removed outlier: 3.564A pdb=" N ARG o 170 " --> pdb=" O SER o 166 " (cutoff:3.500A) Processing helix chain 'o' and resid 191 through 215 removed outlier: 3.716A pdb=" N ASN o 195 " --> pdb=" O PHE o 191 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N GLN o 196 " --> pdb=" O GLY o 192 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N GLN o 199 " --> pdb=" O ASN o 195 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N GLY o 205 " --> pdb=" O GLU o 201 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N VAL o 206 " --> pdb=" O ALA o 202 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N GLU o 207 " --> pdb=" O SER o 203 " (cutoff:3.500A) Processing helix chain 'u' and resid 2 through 24 removed outlier: 3.542A pdb=" N ALA u 22 " --> pdb=" O LEU u 18 " (cutoff:3.500A) removed outlier: 5.600A pdb=" N ASP u 24 " --> pdb=" O SER u 20 " (cutoff:3.500A) Processing helix chain 'u' and resid 25 through 82 removed outlier: 5.644A pdb=" N LEU u 29 " --> pdb=" O PRO u 25 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N THR u 50 " --> pdb=" O ALA u 46 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N GLU u 53 " --> pdb=" O ARG u 49 " (cutoff:3.500A) Processing helix chain 'u' and resid 83 through 157 removed outlier: 3.590A pdb=" N GLN u 110 " --> pdb=" O THR u 106 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ALA u 124 " --> pdb=" O ARG u 120 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N MET u 138 " --> pdb=" O THR u 134 " (cutoff:3.500A) removed outlier: 4.393A pdb=" N ALA u 141 " --> pdb=" O ASN u 137 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LYS u 147 " --> pdb=" O ALA u 143 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N THR u 155 " --> pdb=" O GLU u 151 " (cutoff:3.500A) Processing helix chain 'u' and resid 163 through 190 removed outlier: 3.565A pdb=" N ARG u 170 " --> pdb=" O SER u 166 " (cutoff:3.500A) Processing helix chain 'u' and resid 191 through 215 removed outlier: 3.716A pdb=" N ASN u 195 " --> pdb=" O PHE u 191 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N GLN u 196 " --> pdb=" O GLY u 192 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N GLN u 199 " --> pdb=" O ASN u 195 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N GLY u 205 " --> pdb=" O GLU u 201 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N VAL u 206 " --> pdb=" O ALA u 202 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLU u 207 " --> pdb=" O SER u 203 " (cutoff:3.500A) Processing helix chain 'AA' and resid 2 through 24 removed outlier: 3.541A pdb=" N ALAAA 22 " --> pdb=" O LEUAA 18 " (cutoff:3.500A) removed outlier: 5.601A pdb=" N ASPAA 24 " --> pdb=" O SERAA 20 " (cutoff:3.500A) Processing helix chain 'AA' and resid 25 through 82 removed outlier: 5.644A pdb=" N LEUAA 29 " --> pdb=" O PROAA 25 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N THRAA 50 " --> pdb=" O ALAAA 46 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N GLUAA 53 " --> pdb=" O ARGAA 49 " (cutoff:3.500A) Processing helix chain 'AA' and resid 83 through 157 removed outlier: 3.590A pdb=" N GLNAA 110 " --> pdb=" O THRAA 106 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ALAAA 124 " --> pdb=" O ARGAA 120 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N METAA 138 " --> pdb=" O THRAA 134 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N ALAAA 141 " --> pdb=" O ASNAA 137 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LYSAA 147 " --> pdb=" O ALAAA 143 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N THRAA 155 " --> pdb=" O GLUAA 151 " (cutoff:3.500A) Processing helix chain 'AA' and resid 163 through 190 removed outlier: 3.564A pdb=" N ARGAA 170 " --> pdb=" O SERAA 166 " (cutoff:3.500A) Processing helix chain 'AA' and resid 191 through 215 removed outlier: 3.716A pdb=" N ASNAA 195 " --> pdb=" O PHEAA 191 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N GLNAA 196 " --> pdb=" O GLYAA 192 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N GLNAA 199 " --> pdb=" O ASNAA 195 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N GLYAA 205 " --> pdb=" O GLUAA 201 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N VALAA 206 " --> pdb=" O ALAAA 202 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N GLUAA 207 " --> pdb=" O SERAA 203 " (cutoff:3.500A) Processing helix chain 'AG' and resid 2 through 24 removed outlier: 3.542A pdb=" N ALAAG 22 " --> pdb=" O LEUAG 18 " (cutoff:3.500A) removed outlier: 5.601A pdb=" N ASPAG 24 " --> pdb=" O SERAG 20 " (cutoff:3.500A) Processing helix chain 'AG' and resid 25 through 82 removed outlier: 5.644A pdb=" N LEUAG 29 " --> pdb=" O PROAG 25 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N THRAG 50 " --> pdb=" O ALAAG 46 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N GLUAG 53 " --> pdb=" O ARGAG 49 " (cutoff:3.500A) Processing helix chain 'AG' and resid 83 through 157 removed outlier: 3.590A pdb=" N GLNAG 110 " --> pdb=" O THRAG 106 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ALAAG 124 " --> pdb=" O ARGAG 120 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N METAG 138 " --> pdb=" O THRAG 134 " (cutoff:3.500A) removed outlier: 4.393A pdb=" N ALAAG 141 " --> pdb=" O ASNAG 137 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LYSAG 147 " --> pdb=" O ALAAG 143 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N THRAG 155 " --> pdb=" O GLUAG 151 " (cutoff:3.500A) Processing helix chain 'AG' and resid 163 through 190 removed outlier: 3.565A pdb=" N ARGAG 170 " --> pdb=" O SERAG 166 " (cutoff:3.500A) Processing helix chain 'AG' and resid 191 through 215 removed outlier: 3.716A pdb=" N ASNAG 195 " --> pdb=" O PHEAG 191 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N GLNAG 196 " --> pdb=" O GLYAG 192 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N GLNAG 199 " --> pdb=" O ASNAG 195 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N GLYAG 205 " --> pdb=" O GLUAG 201 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N VALAG 206 " --> pdb=" O ALAAG 202 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLUAG 207 " --> pdb=" O SERAG 203 " (cutoff:3.500A) Processing helix chain 'AM' and resid 2 through 24 removed outlier: 3.542A pdb=" N ALAAM 22 " --> pdb=" O LEUAM 18 " (cutoff:3.500A) removed outlier: 5.600A pdb=" N ASPAM 24 " --> pdb=" O SERAM 20 " (cutoff:3.500A) Processing helix chain 'AM' and resid 25 through 82 removed outlier: 5.644A pdb=" N LEUAM 29 " --> pdb=" O PROAM 25 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N THRAM 50 " --> pdb=" O ALAAM 46 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLUAM 53 " --> pdb=" O ARGAM 49 " (cutoff:3.500A) Processing helix chain 'AM' and resid 83 through 157 removed outlier: 3.591A pdb=" N GLNAM 110 " --> pdb=" O THRAM 106 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ALAAM 124 " --> pdb=" O ARGAM 120 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N METAM 138 " --> pdb=" O THRAM 134 " (cutoff:3.500A) removed outlier: 4.393A pdb=" N ALAAM 141 " --> pdb=" O ASNAM 137 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LYSAM 147 " --> pdb=" O ALAAM 143 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N THRAM 155 " --> pdb=" O GLUAM 151 " (cutoff:3.500A) Processing helix chain 'AM' and resid 163 through 190 removed outlier: 3.565A pdb=" N ARGAM 170 " --> pdb=" O SERAM 166 " (cutoff:3.500A) Processing helix chain 'AM' and resid 191 through 215 removed outlier: 3.716A pdb=" N ASNAM 195 " --> pdb=" O PHEAM 191 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N GLNAM 196 " --> pdb=" O GLYAM 192 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N GLNAM 199 " --> pdb=" O ASNAM 195 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N GLYAM 205 " --> pdb=" O GLUAM 201 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N VALAM 206 " --> pdb=" O ALAAM 202 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLUAM 207 " --> pdb=" O SERAM 203 " (cutoff:3.500A) Processing helix chain 'AS' and resid 2 through 24 removed outlier: 3.542A pdb=" N ALAAS 22 " --> pdb=" O LEUAS 18 " (cutoff:3.500A) removed outlier: 5.601A pdb=" N ASPAS 24 " --> pdb=" O SERAS 20 " (cutoff:3.500A) Processing helix chain 'AS' and resid 25 through 82 removed outlier: 5.645A pdb=" N LEUAS 29 " --> pdb=" O PROAS 25 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N THRAS 50 " --> pdb=" O ALAAS 46 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLUAS 53 " --> pdb=" O ARGAS 49 " (cutoff:3.500A) Processing helix chain 'AS' and resid 83 through 157 removed outlier: 3.591A pdb=" N GLNAS 110 " --> pdb=" O THRAS 106 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ALAAS 124 " --> pdb=" O ARGAS 120 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N METAS 138 " --> pdb=" O THRAS 134 " (cutoff:3.500A) removed outlier: 4.393A pdb=" N ALAAS 141 " --> pdb=" O ASNAS 137 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LYSAS 147 " --> pdb=" O ALAAS 143 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N THRAS 155 " --> pdb=" O GLUAS 151 " (cutoff:3.500A) Processing helix chain 'AS' and resid 163 through 190 removed outlier: 3.565A pdb=" N ARGAS 170 " --> pdb=" O SERAS 166 " (cutoff:3.500A) Processing helix chain 'AS' and resid 191 through 215 removed outlier: 3.716A pdb=" N ASNAS 195 " --> pdb=" O PHEAS 191 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N GLNAS 196 " --> pdb=" O GLYAS 192 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N GLNAS 199 " --> pdb=" O ASNAS 195 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N GLYAS 205 " --> pdb=" O GLUAS 201 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N VALAS 206 " --> pdb=" O ALAAS 202 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLUAS 207 " --> pdb=" O SERAS 203 " (cutoff:3.500A) Processing helix chain 'F' and resid 2 through 24 removed outlier: 3.542A pdb=" N ALA F 22 " --> pdb=" O LEU F 18 " (cutoff:3.500A) removed outlier: 5.933A pdb=" N ASP F 24 " --> pdb=" O SER F 20 " (cutoff:3.500A) Processing helix chain 'F' and resid 25 through 82 removed outlier: 3.889A pdb=" N LEU F 29 " --> pdb=" O PRO F 25 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N VAL F 33 " --> pdb=" O LEU F 29 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE F 34 " --> pdb=" O GLU F 30 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N GLN F 37 " --> pdb=" O VAL F 33 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N GLU F 38 " --> pdb=" O ILE F 34 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N GLU F 53 " --> pdb=" O ARG F 49 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N LYS F 55 " --> pdb=" O ILE F 51 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU F 77 " --> pdb=" O ASP F 73 " (cutoff:3.500A) Processing helix chain 'F' and resid 83 through 144 removed outlier: 3.551A pdb=" N ASN F 117 " --> pdb=" O THR F 113 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ASN F 137 " --> pdb=" O LYS F 133 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N MET F 138 " --> pdb=" O THR F 134 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N ALA F 141 " --> pdb=" O ASN F 137 " (cutoff:3.500A) Processing helix chain 'F' and resid 146 through 151 Processing helix chain 'F' and resid 161 through 191 removed outlier: 4.186A pdb=" N THR F 165 " --> pdb=" O THR F 161 " (cutoff:3.500A) removed outlier: 4.861A pdb=" N ARG F 170 " --> pdb=" O SER F 166 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLY F 186 " --> pdb=" O SER F 182 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N PHE F 191 " --> pdb=" O GLU F 187 " (cutoff:3.500A) Processing helix chain 'F' and resid 192 through 215 removed outlier: 3.514A pdb=" N GLN F 196 " --> pdb=" O GLY F 192 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N GLN F 199 " --> pdb=" O ASN F 195 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N SER F 204 " --> pdb=" O LEU F 200 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N GLY F 205 " --> pdb=" O GLU F 201 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VAL F 206 " --> pdb=" O ALA F 202 " (cutoff:3.500A) Processing helix chain 'J' and resid 2 through 24 removed outlier: 3.542A pdb=" N ALA J 22 " --> pdb=" O LEU J 18 " (cutoff:3.500A) removed outlier: 5.933A pdb=" N ASP J 24 " --> pdb=" O SER J 20 " (cutoff:3.500A) Processing helix chain 'J' and resid 25 through 82 removed outlier: 3.890A pdb=" N LEU J 29 " --> pdb=" O PRO J 25 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N VAL J 33 " --> pdb=" O LEU J 29 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE J 34 " --> pdb=" O GLU J 30 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N GLN J 37 " --> pdb=" O VAL J 33 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLU J 38 " --> pdb=" O ILE J 34 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N GLU J 53 " --> pdb=" O ARG J 49 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N LYS J 55 " --> pdb=" O ILE J 51 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N LEU J 77 " --> pdb=" O ASP J 73 " (cutoff:3.500A) Processing helix chain 'J' and resid 83 through 144 removed outlier: 3.550A pdb=" N ASN J 117 " --> pdb=" O THR J 113 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ASN J 137 " --> pdb=" O LYS J 133 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N MET J 138 " --> pdb=" O THR J 134 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N ALA J 141 " --> pdb=" O ASN J 137 " (cutoff:3.500A) Processing helix chain 'J' and resid 146 through 151 Processing helix chain 'J' and resid 161 through 191 removed outlier: 4.186A pdb=" N THR J 165 " --> pdb=" O THR J 161 " (cutoff:3.500A) removed outlier: 4.861A pdb=" N ARG J 170 " --> pdb=" O SER J 166 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLY J 186 " --> pdb=" O SER J 182 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N PHE J 191 " --> pdb=" O GLU J 187 " (cutoff:3.500A) Processing helix chain 'J' and resid 192 through 215 removed outlier: 3.513A pdb=" N GLN J 196 " --> pdb=" O GLY J 192 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N GLN J 199 " --> pdb=" O ASN J 195 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N SER J 204 " --> pdb=" O LEU J 200 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N GLY J 205 " --> pdb=" O GLU J 201 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VAL J 206 " --> pdb=" O ALA J 202 " (cutoff:3.500A) Processing helix chain 'P' and resid 2 through 24 removed outlier: 3.542A pdb=" N ALA P 22 " --> pdb=" O LEU P 18 " (cutoff:3.500A) removed outlier: 5.933A pdb=" N ASP P 24 " --> pdb=" O SER P 20 " (cutoff:3.500A) Processing helix chain 'P' and resid 25 through 82 removed outlier: 3.889A pdb=" N LEU P 29 " --> pdb=" O PRO P 25 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N VAL P 33 " --> pdb=" O LEU P 29 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE P 34 " --> pdb=" O GLU P 30 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N GLN P 37 " --> pdb=" O VAL P 33 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU P 38 " --> pdb=" O ILE P 34 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N GLU P 53 " --> pdb=" O ARG P 49 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N LYS P 55 " --> pdb=" O ILE P 51 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU P 77 " --> pdb=" O ASP P 73 " (cutoff:3.500A) Processing helix chain 'P' and resid 83 through 144 removed outlier: 3.551A pdb=" N ASN P 117 " --> pdb=" O THR P 113 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ASN P 137 " --> pdb=" O LYS P 133 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N MET P 138 " --> pdb=" O THR P 134 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N ALA P 141 " --> pdb=" O ASN P 137 " (cutoff:3.500A) Processing helix chain 'P' and resid 146 through 151 Processing helix chain 'P' and resid 161 through 191 removed outlier: 4.186A pdb=" N THR P 165 " --> pdb=" O THR P 161 " (cutoff:3.500A) removed outlier: 4.860A pdb=" N ARG P 170 " --> pdb=" O SER P 166 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N GLY P 186 " --> pdb=" O SER P 182 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N PHE P 191 " --> pdb=" O GLU P 187 " (cutoff:3.500A) Processing helix chain 'P' and resid 192 through 215 removed outlier: 3.513A pdb=" N GLN P 196 " --> pdb=" O GLY P 192 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N GLN P 199 " --> pdb=" O ASN P 195 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N SER P 204 " --> pdb=" O LEU P 200 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N GLY P 205 " --> pdb=" O GLU P 201 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VAL P 206 " --> pdb=" O ALA P 202 " (cutoff:3.500A) Processing helix chain 'V' and resid 2 through 24 removed outlier: 3.542A pdb=" N ALA V 22 " --> pdb=" O LEU V 18 " (cutoff:3.500A) removed outlier: 5.933A pdb=" N ASP V 24 " --> pdb=" O SER V 20 " (cutoff:3.500A) Processing helix chain 'V' and resid 25 through 82 removed outlier: 3.889A pdb=" N LEU V 29 " --> pdb=" O PRO V 25 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N VAL V 33 " --> pdb=" O LEU V 29 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE V 34 " --> pdb=" O GLU V 30 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N GLN V 37 " --> pdb=" O VAL V 33 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLU V 38 " --> pdb=" O ILE V 34 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N GLU V 53 " --> pdb=" O ARG V 49 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N LYS V 55 " --> pdb=" O ILE V 51 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU V 77 " --> pdb=" O ASP V 73 " (cutoff:3.500A) Processing helix chain 'V' and resid 83 through 144 removed outlier: 3.552A pdb=" N ASN V 117 " --> pdb=" O THR V 113 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ASN V 137 " --> pdb=" O LYS V 133 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N MET V 138 " --> pdb=" O THR V 134 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N ALA V 141 " --> pdb=" O ASN V 137 " (cutoff:3.500A) Processing helix chain 'V' and resid 146 through 151 Processing helix chain 'V' and resid 161 through 191 removed outlier: 4.186A pdb=" N THR V 165 " --> pdb=" O THR V 161 " (cutoff:3.500A) removed outlier: 4.861A pdb=" N ARG V 170 " --> pdb=" O SER V 166 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLY V 186 " --> pdb=" O SER V 182 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N PHE V 191 " --> pdb=" O GLU V 187 " (cutoff:3.500A) Processing helix chain 'V' and resid 192 through 215 removed outlier: 3.514A pdb=" N GLN V 196 " --> pdb=" O GLY V 192 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N GLN V 199 " --> pdb=" O ASN V 195 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N SER V 204 " --> pdb=" O LEU V 200 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N GLY V 205 " --> pdb=" O GLU V 201 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VAL V 206 " --> pdb=" O ALA V 202 " (cutoff:3.500A) Processing helix chain '1' and resid 2 through 24 removed outlier: 3.542A pdb=" N ALA 1 22 " --> pdb=" O LEU 1 18 " (cutoff:3.500A) removed outlier: 5.933A pdb=" N ASP 1 24 " --> pdb=" O SER 1 20 " (cutoff:3.500A) Processing helix chain '1' and resid 25 through 82 removed outlier: 3.889A pdb=" N LEU 1 29 " --> pdb=" O PRO 1 25 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N VAL 1 33 " --> pdb=" O LEU 1 29 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE 1 34 " --> pdb=" O GLU 1 30 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N GLN 1 37 " --> pdb=" O VAL 1 33 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N GLU 1 38 " --> pdb=" O ILE 1 34 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N GLU 1 53 " --> pdb=" O ARG 1 49 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N LYS 1 55 " --> pdb=" O ILE 1 51 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU 1 77 " --> pdb=" O ASP 1 73 " (cutoff:3.500A) Processing helix chain '1' and resid 83 through 144 removed outlier: 3.551A pdb=" N ASN 1 117 " --> pdb=" O THR 1 113 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ASN 1 137 " --> pdb=" O LYS 1 133 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N MET 1 138 " --> pdb=" O THR 1 134 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N ALA 1 141 " --> pdb=" O ASN 1 137 " (cutoff:3.500A) Processing helix chain '1' and resid 146 through 151 Processing helix chain '1' and resid 161 through 191 removed outlier: 4.186A pdb=" N THR 1 165 " --> pdb=" O THR 1 161 " (cutoff:3.500A) removed outlier: 4.861A pdb=" N ARG 1 170 " --> pdb=" O SER 1 166 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLY 1 186 " --> pdb=" O SER 1 182 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N PHE 1 191 " --> pdb=" O GLU 1 187 " (cutoff:3.500A) Processing helix chain '1' and resid 192 through 215 removed outlier: 3.513A pdb=" N GLN 1 196 " --> pdb=" O GLY 1 192 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N GLN 1 199 " --> pdb=" O ASN 1 195 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N SER 1 204 " --> pdb=" O LEU 1 200 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N GLY 1 205 " --> pdb=" O GLU 1 201 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N VAL 1 206 " --> pdb=" O ALA 1 202 " (cutoff:3.500A) Processing helix chain '7' and resid 2 through 24 removed outlier: 3.543A pdb=" N ALA 7 22 " --> pdb=" O LEU 7 18 " (cutoff:3.500A) removed outlier: 5.933A pdb=" N ASP 7 24 " --> pdb=" O SER 7 20 " (cutoff:3.500A) Processing helix chain '7' and resid 25 through 82 removed outlier: 3.888A pdb=" N LEU 7 29 " --> pdb=" O PRO 7 25 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N VAL 7 33 " --> pdb=" O LEU 7 29 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE 7 34 " --> pdb=" O GLU 7 30 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N GLN 7 37 " --> pdb=" O VAL 7 33 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N GLU 7 38 " --> pdb=" O ILE 7 34 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N GLU 7 53 " --> pdb=" O ARG 7 49 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N LYS 7 55 " --> pdb=" O ILE 7 51 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N LEU 7 77 " --> pdb=" O ASP 7 73 " (cutoff:3.500A) Processing helix chain '7' and resid 83 through 144 removed outlier: 3.551A pdb=" N ASN 7 117 " --> pdb=" O THR 7 113 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ASN 7 137 " --> pdb=" O LYS 7 133 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N MET 7 138 " --> pdb=" O THR 7 134 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N ALA 7 141 " --> pdb=" O ASN 7 137 " (cutoff:3.500A) Processing helix chain '7' and resid 146 through 151 Processing helix chain '7' and resid 161 through 191 removed outlier: 4.186A pdb=" N THR 7 165 " --> pdb=" O THR 7 161 " (cutoff:3.500A) removed outlier: 4.861A pdb=" N ARG 7 170 " --> pdb=" O SER 7 166 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLY 7 186 " --> pdb=" O SER 7 182 " (cutoff:3.500A) Processing helix chain '7' and resid 192 through 215 removed outlier: 3.514A pdb=" N GLN 7 196 " --> pdb=" O GLY 7 192 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N GLN 7 199 " --> pdb=" O ASN 7 195 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N SER 7 204 " --> pdb=" O LEU 7 200 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N GLY 7 205 " --> pdb=" O GLU 7 201 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VAL 7 206 " --> pdb=" O ALA 7 202 " (cutoff:3.500A) Processing helix chain 'd' and resid 2 through 24 removed outlier: 3.542A pdb=" N ALA d 22 " --> pdb=" O LEU d 18 " (cutoff:3.500A) removed outlier: 5.933A pdb=" N ASP d 24 " --> pdb=" O SER d 20 " (cutoff:3.500A) Processing helix chain 'd' and resid 25 through 82 removed outlier: 3.888A pdb=" N LEU d 29 " --> pdb=" O PRO d 25 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N VAL d 33 " --> pdb=" O LEU d 29 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE d 34 " --> pdb=" O GLU d 30 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N GLN d 37 " --> pdb=" O VAL d 33 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N GLU d 38 " --> pdb=" O ILE d 34 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N GLU d 53 " --> pdb=" O ARG d 49 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N LYS d 55 " --> pdb=" O ILE d 51 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU d 77 " --> pdb=" O ASP d 73 " (cutoff:3.500A) Processing helix chain 'd' and resid 83 through 144 removed outlier: 3.550A pdb=" N ASN d 117 " --> pdb=" O THR d 113 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ASN d 137 " --> pdb=" O LYS d 133 " (cutoff:3.500A) removed outlier: 4.212A pdb=" N MET d 138 " --> pdb=" O THR d 134 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N ALA d 141 " --> pdb=" O ASN d 137 " (cutoff:3.500A) Processing helix chain 'd' and resid 146 through 151 Processing helix chain 'd' and resid 161 through 191 removed outlier: 4.186A pdb=" N THR d 165 " --> pdb=" O THR d 161 " (cutoff:3.500A) removed outlier: 4.861A pdb=" N ARG d 170 " --> pdb=" O SER d 166 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLY d 186 " --> pdb=" O SER d 182 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N PHE d 191 " --> pdb=" O GLU d 187 " (cutoff:3.500A) Processing helix chain 'd' and resid 192 through 215 removed outlier: 3.514A pdb=" N GLN d 196 " --> pdb=" O GLY d 192 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N GLN d 199 " --> pdb=" O ASN d 195 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N SER d 204 " --> pdb=" O LEU d 200 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N GLY d 205 " --> pdb=" O GLU d 201 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VAL d 206 " --> pdb=" O ALA d 202 " (cutoff:3.500A) Processing helix chain 'j' and resid 2 through 24 removed outlier: 3.542A pdb=" N ALA j 22 " --> pdb=" O LEU j 18 " (cutoff:3.500A) removed outlier: 5.933A pdb=" N ASP j 24 " --> pdb=" O SER j 20 " (cutoff:3.500A) Processing helix chain 'j' and resid 25 through 82 removed outlier: 3.889A pdb=" N LEU j 29 " --> pdb=" O PRO j 25 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N VAL j 33 " --> pdb=" O LEU j 29 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE j 34 " --> pdb=" O GLU j 30 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N GLN j 37 " --> pdb=" O VAL j 33 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N GLU j 38 " --> pdb=" O ILE j 34 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N GLU j 53 " --> pdb=" O ARG j 49 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N LYS j 55 " --> pdb=" O ILE j 51 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU j 77 " --> pdb=" O ASP j 73 " (cutoff:3.500A) Processing helix chain 'j' and resid 83 through 144 removed outlier: 3.551A pdb=" N ASN j 117 " --> pdb=" O THR j 113 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ASN j 137 " --> pdb=" O LYS j 133 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N MET j 138 " --> pdb=" O THR j 134 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N ALA j 141 " --> pdb=" O ASN j 137 " (cutoff:3.500A) Processing helix chain 'j' and resid 146 through 151 Processing helix chain 'j' and resid 161 through 191 removed outlier: 4.186A pdb=" N THR j 165 " --> pdb=" O THR j 161 " (cutoff:3.500A) removed outlier: 4.861A pdb=" N ARG j 170 " --> pdb=" O SER j 166 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLY j 186 " --> pdb=" O SER j 182 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N PHE j 191 " --> pdb=" O GLU j 187 " (cutoff:3.500A) Processing helix chain 'j' and resid 192 through 215 removed outlier: 3.514A pdb=" N GLN j 196 " --> pdb=" O GLY j 192 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N GLN j 199 " --> pdb=" O ASN j 195 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N SER j 204 " --> pdb=" O LEU j 200 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N GLY j 205 " --> pdb=" O GLU j 201 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VAL j 206 " --> pdb=" O ALA j 202 " (cutoff:3.500A) Processing helix chain 'p' and resid 2 through 24 removed outlier: 3.542A pdb=" N ALA p 22 " --> pdb=" O LEU p 18 " (cutoff:3.500A) removed outlier: 5.933A pdb=" N ASP p 24 " --> pdb=" O SER p 20 " (cutoff:3.500A) Processing helix chain 'p' and resid 25 through 82 removed outlier: 3.890A pdb=" N LEU p 29 " --> pdb=" O PRO p 25 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N VAL p 33 " --> pdb=" O LEU p 29 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE p 34 " --> pdb=" O GLU p 30 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N GLN p 37 " --> pdb=" O VAL p 33 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLU p 38 " --> pdb=" O ILE p 34 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N GLU p 53 " --> pdb=" O ARG p 49 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N LYS p 55 " --> pdb=" O ILE p 51 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N LEU p 77 " --> pdb=" O ASP p 73 " (cutoff:3.500A) Processing helix chain 'p' and resid 83 through 144 removed outlier: 3.550A pdb=" N ASN p 117 " --> pdb=" O THR p 113 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ASN p 137 " --> pdb=" O LYS p 133 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N MET p 138 " --> pdb=" O THR p 134 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N ALA p 141 " --> pdb=" O ASN p 137 " (cutoff:3.500A) Processing helix chain 'p' and resid 146 through 151 Processing helix chain 'p' and resid 161 through 191 removed outlier: 4.186A pdb=" N THR p 165 " --> pdb=" O THR p 161 " (cutoff:3.500A) removed outlier: 4.861A pdb=" N ARG p 170 " --> pdb=" O SER p 166 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLY p 186 " --> pdb=" O SER p 182 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N PHE p 191 " --> pdb=" O GLU p 187 " (cutoff:3.500A) Processing helix chain 'p' and resid 192 through 215 removed outlier: 3.513A pdb=" N GLN p 196 " --> pdb=" O GLY p 192 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N GLN p 199 " --> pdb=" O ASN p 195 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N SER p 204 " --> pdb=" O LEU p 200 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N GLY p 205 " --> pdb=" O GLU p 201 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VAL p 206 " --> pdb=" O ALA p 202 " (cutoff:3.500A) Processing helix chain 'v' and resid 2 through 24 removed outlier: 3.542A pdb=" N ALA v 22 " --> pdb=" O LEU v 18 " (cutoff:3.500A) removed outlier: 5.933A pdb=" N ASP v 24 " --> pdb=" O SER v 20 " (cutoff:3.500A) Processing helix chain 'v' and resid 25 through 82 removed outlier: 3.889A pdb=" N LEU v 29 " --> pdb=" O PRO v 25 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N VAL v 33 " --> pdb=" O LEU v 29 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE v 34 " --> pdb=" O GLU v 30 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N GLN v 37 " --> pdb=" O VAL v 33 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU v 38 " --> pdb=" O ILE v 34 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N GLU v 53 " --> pdb=" O ARG v 49 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N LYS v 55 " --> pdb=" O ILE v 51 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU v 77 " --> pdb=" O ASP v 73 " (cutoff:3.500A) Processing helix chain 'v' and resid 83 through 144 removed outlier: 3.551A pdb=" N ASN v 117 " --> pdb=" O THR v 113 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ASN v 137 " --> pdb=" O LYS v 133 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N MET v 138 " --> pdb=" O THR v 134 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N ALA v 141 " --> pdb=" O ASN v 137 " (cutoff:3.500A) Processing helix chain 'v' and resid 146 through 151 Processing helix chain 'v' and resid 161 through 191 removed outlier: 4.186A pdb=" N THR v 165 " --> pdb=" O THR v 161 " (cutoff:3.500A) removed outlier: 4.860A pdb=" N ARG v 170 " --> pdb=" O SER v 166 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N GLY v 186 " --> pdb=" O SER v 182 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N PHE v 191 " --> pdb=" O GLU v 187 " (cutoff:3.500A) Processing helix chain 'v' and resid 192 through 215 removed outlier: 3.513A pdb=" N GLN v 196 " --> pdb=" O GLY v 192 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N GLN v 199 " --> pdb=" O ASN v 195 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N SER v 204 " --> pdb=" O LEU v 200 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N GLY v 205 " --> pdb=" O GLU v 201 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VAL v 206 " --> pdb=" O ALA v 202 " (cutoff:3.500A) Processing helix chain 'AB' and resid 2 through 24 removed outlier: 3.542A pdb=" N ALAAB 22 " --> pdb=" O LEUAB 18 " (cutoff:3.500A) removed outlier: 5.933A pdb=" N ASPAB 24 " --> pdb=" O SERAB 20 " (cutoff:3.500A) Processing helix chain 'AB' and resid 25 through 82 removed outlier: 3.889A pdb=" N LEUAB 29 " --> pdb=" O PROAB 25 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N VALAB 33 " --> pdb=" O LEUAB 29 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILEAB 34 " --> pdb=" O GLUAB 30 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N GLNAB 37 " --> pdb=" O VALAB 33 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLUAB 38 " --> pdb=" O ILEAB 34 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N GLUAB 53 " --> pdb=" O ARGAB 49 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N LYSAB 55 " --> pdb=" O ILEAB 51 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEUAB 77 " --> pdb=" O ASPAB 73 " (cutoff:3.500A) Processing helix chain 'AB' and resid 83 through 144 removed outlier: 3.552A pdb=" N ASNAB 117 " --> pdb=" O THRAB 113 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ASNAB 137 " --> pdb=" O LYSAB 133 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N METAB 138 " --> pdb=" O THRAB 134 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N ALAAB 141 " --> pdb=" O ASNAB 137 " (cutoff:3.500A) Processing helix chain 'AB' and resid 146 through 151 Processing helix chain 'AB' and resid 161 through 191 removed outlier: 4.186A pdb=" N THRAB 165 " --> pdb=" O THRAB 161 " (cutoff:3.500A) removed outlier: 4.861A pdb=" N ARGAB 170 " --> pdb=" O SERAB 166 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLYAB 186 " --> pdb=" O SERAB 182 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N PHEAB 191 " --> pdb=" O GLUAB 187 " (cutoff:3.500A) Processing helix chain 'AB' and resid 192 through 215 removed outlier: 3.514A pdb=" N GLNAB 196 " --> pdb=" O GLYAB 192 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N GLNAB 199 " --> pdb=" O ASNAB 195 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N SERAB 204 " --> pdb=" O LEUAB 200 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N GLYAB 205 " --> pdb=" O GLUAB 201 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALAB 206 " --> pdb=" O ALAAB 202 " (cutoff:3.500A) Processing helix chain 'AH' and resid 2 through 24 removed outlier: 3.542A pdb=" N ALAAH 22 " --> pdb=" O LEUAH 18 " (cutoff:3.500A) removed outlier: 5.933A pdb=" N ASPAH 24 " --> pdb=" O SERAH 20 " (cutoff:3.500A) Processing helix chain 'AH' and resid 25 through 82 removed outlier: 3.889A pdb=" N LEUAH 29 " --> pdb=" O PROAH 25 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N VALAH 33 " --> pdb=" O LEUAH 29 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILEAH 34 " --> pdb=" O GLUAH 30 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N GLNAH 37 " --> pdb=" O VALAH 33 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N GLUAH 38 " --> pdb=" O ILEAH 34 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N GLUAH 53 " --> pdb=" O ARGAH 49 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N LYSAH 55 " --> pdb=" O ILEAH 51 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEUAH 77 " --> pdb=" O ASPAH 73 " (cutoff:3.500A) Processing helix chain 'AH' and resid 83 through 144 removed outlier: 3.551A pdb=" N ASNAH 117 " --> pdb=" O THRAH 113 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ASNAH 137 " --> pdb=" O LYSAH 133 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N METAH 138 " --> pdb=" O THRAH 134 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N ALAAH 141 " --> pdb=" O ASNAH 137 " (cutoff:3.500A) Processing helix chain 'AH' and resid 146 through 151 Processing helix chain 'AH' and resid 161 through 191 removed outlier: 4.186A pdb=" N THRAH 165 " --> pdb=" O THRAH 161 " (cutoff:3.500A) removed outlier: 4.861A pdb=" N ARGAH 170 " --> pdb=" O SERAH 166 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLYAH 186 " --> pdb=" O SERAH 182 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N PHEAH 191 " --> pdb=" O GLUAH 187 " (cutoff:3.500A) Processing helix chain 'AH' and resid 192 through 215 removed outlier: 3.513A pdb=" N GLNAH 196 " --> pdb=" O GLYAH 192 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N GLNAH 199 " --> pdb=" O ASNAH 195 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N SERAH 204 " --> pdb=" O LEUAH 200 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N GLYAH 205 " --> pdb=" O GLUAH 201 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N VALAH 206 " --> pdb=" O ALAAH 202 " (cutoff:3.500A) Processing helix chain 'AN' and resid 2 through 24 removed outlier: 3.543A pdb=" N ALAAN 22 " --> pdb=" O LEUAN 18 " (cutoff:3.500A) removed outlier: 5.933A pdb=" N ASPAN 24 " --> pdb=" O SERAN 20 " (cutoff:3.500A) Processing helix chain 'AN' and resid 25 through 82 removed outlier: 3.888A pdb=" N LEUAN 29 " --> pdb=" O PROAN 25 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N VALAN 33 " --> pdb=" O LEUAN 29 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILEAN 34 " --> pdb=" O GLUAN 30 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N GLNAN 37 " --> pdb=" O VALAN 33 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N GLUAN 38 " --> pdb=" O ILEAN 34 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N GLUAN 53 " --> pdb=" O ARGAN 49 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N LYSAN 55 " --> pdb=" O ILEAN 51 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N LEUAN 77 " --> pdb=" O ASPAN 73 " (cutoff:3.500A) Processing helix chain 'AN' and resid 83 through 144 removed outlier: 3.551A pdb=" N ASNAN 117 " --> pdb=" O THRAN 113 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ASNAN 137 " --> pdb=" O LYSAN 133 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N METAN 138 " --> pdb=" O THRAN 134 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N ALAAN 141 " --> pdb=" O ASNAN 137 " (cutoff:3.500A) Processing helix chain 'AN' and resid 146 through 151 Processing helix chain 'AN' and resid 161 through 191 removed outlier: 4.186A pdb=" N THRAN 165 " --> pdb=" O THRAN 161 " (cutoff:3.500A) removed outlier: 4.861A pdb=" N ARGAN 170 " --> pdb=" O SERAN 166 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLYAN 186 " --> pdb=" O SERAN 182 " (cutoff:3.500A) Processing helix chain 'AN' and resid 192 through 215 removed outlier: 3.514A pdb=" N GLNAN 196 " --> pdb=" O GLYAN 192 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N GLNAN 199 " --> pdb=" O ASNAN 195 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N SERAN 204 " --> pdb=" O LEUAN 200 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N GLYAN 205 " --> pdb=" O GLUAN 201 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALAN 206 " --> pdb=" O ALAAN 202 " (cutoff:3.500A) Processing helix chain 'AT' and resid 2 through 24 removed outlier: 3.542A pdb=" N ALAAT 22 " --> pdb=" O LEUAT 18 " (cutoff:3.500A) removed outlier: 5.933A pdb=" N ASPAT 24 " --> pdb=" O SERAT 20 " (cutoff:3.500A) Processing helix chain 'AT' and resid 25 through 82 removed outlier: 3.888A pdb=" N LEUAT 29 " --> pdb=" O PROAT 25 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N VALAT 33 " --> pdb=" O LEUAT 29 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILEAT 34 " --> pdb=" O GLUAT 30 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N GLNAT 37 " --> pdb=" O VALAT 33 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N GLUAT 38 " --> pdb=" O ILEAT 34 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N GLUAT 53 " --> pdb=" O ARGAT 49 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N LYSAT 55 " --> pdb=" O ILEAT 51 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEUAT 77 " --> pdb=" O ASPAT 73 " (cutoff:3.500A) Processing helix chain 'AT' and resid 83 through 144 removed outlier: 3.550A pdb=" N ASNAT 117 " --> pdb=" O THRAT 113 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ASNAT 137 " --> pdb=" O LYSAT 133 " (cutoff:3.500A) removed outlier: 4.212A pdb=" N METAT 138 " --> pdb=" O THRAT 134 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N ALAAT 141 " --> pdb=" O ASNAT 137 " (cutoff:3.500A) Processing helix chain 'AT' and resid 146 through 151 Processing helix chain 'AT' and resid 161 through 191 removed outlier: 4.186A pdb=" N THRAT 165 " --> pdb=" O THRAT 161 " (cutoff:3.500A) removed outlier: 4.861A pdb=" N ARGAT 170 " --> pdb=" O SERAT 166 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLYAT 186 " --> pdb=" O SERAT 182 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N PHEAT 191 " --> pdb=" O GLUAT 187 " (cutoff:3.500A) Processing helix chain 'AT' and resid 192 through 215 removed outlier: 3.514A pdb=" N GLNAT 196 " --> pdb=" O GLYAT 192 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N GLNAT 199 " --> pdb=" O ASNAT 195 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N SERAT 204 " --> pdb=" O LEUAT 200 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N GLYAT 205 " --> pdb=" O GLUAT 201 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALAT 206 " --> pdb=" O ALAAT 202 " (cutoff:3.500A) Processing helix chain 'A' and resid 2 through 23 Processing helix chain 'A' and resid 24 through 82 removed outlier: 3.507A pdb=" N ASN A 81 " --> pdb=" O LEU A 77 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N GLY A 82 " --> pdb=" O ALA A 78 " (cutoff:3.500A) Processing helix chain 'A' and resid 83 through 157 removed outlier: 4.897A pdb=" N ALA A 87 " --> pdb=" O GLU A 83 " (cutoff:3.500A) removed outlier: 5.029A pdb=" N ARG A 88 " --> pdb=" O GLU A 84 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLU A 89 " --> pdb=" O ASN A 85 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N ALA A 90 " --> pdb=" O LEU A 86 " (cutoff:3.500A) removed outlier: 4.304A pdb=" N LEU A 91 " --> pdb=" O ALA A 87 " (cutoff:3.500A) Processing helix chain 'A' and resid 163 through 177 removed outlier: 3.508A pdb=" N MET A 171 " --> pdb=" O ALA A 167 " (cutoff:3.500A) removed outlier: 4.274A pdb=" N LEU A 176 " --> pdb=" O GLU A 172 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N ASP A 177 " --> pdb=" O ASN A 173 " (cutoff:3.500A) Processing helix chain 'A' and resid 182 through 215 removed outlier: 4.389A pdb=" N GLU A 187 " --> pdb=" O GLN A 183 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N GLU A 201 " --> pdb=" O PHE A 197 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N SER A 204 " --> pdb=" O LEU A 200 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N VAL A 206 " --> pdb=" O ALA A 202 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N GLU A 207 " --> pdb=" O SER A 203 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N GLU A 209 " --> pdb=" O GLY A 205 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N LYS A 214 " --> pdb=" O LEU A 210 " (cutoff:3.500A) removed outlier: 5.314A pdb=" N ALA A 215 " --> pdb=" O ALA A 211 " (cutoff:3.500A) Processing helix chain 'K' and resid 2 through 23 Processing helix chain 'K' and resid 24 through 82 removed outlier: 3.507A pdb=" N ASN K 81 " --> pdb=" O LEU K 77 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N GLY K 82 " --> pdb=" O ALA K 78 " (cutoff:3.500A) Processing helix chain 'K' and resid 83 through 157 removed outlier: 4.897A pdb=" N ALA K 87 " --> pdb=" O GLU K 83 " (cutoff:3.500A) removed outlier: 5.029A pdb=" N ARG K 88 " --> pdb=" O GLU K 84 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLU K 89 " --> pdb=" O ASN K 85 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N ALA K 90 " --> pdb=" O LEU K 86 " (cutoff:3.500A) removed outlier: 4.304A pdb=" N LEU K 91 " --> pdb=" O ALA K 87 " (cutoff:3.500A) Processing helix chain 'K' and resid 163 through 177 removed outlier: 3.508A pdb=" N MET K 171 " --> pdb=" O ALA K 167 " (cutoff:3.500A) removed outlier: 4.273A pdb=" N LEU K 176 " --> pdb=" O GLU K 172 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N ASP K 177 " --> pdb=" O ASN K 173 " (cutoff:3.500A) Processing helix chain 'K' and resid 182 through 215 removed outlier: 4.389A pdb=" N GLU K 187 " --> pdb=" O GLN K 183 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N GLU K 201 " --> pdb=" O PHE K 197 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N SER K 204 " --> pdb=" O LEU K 200 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N VAL K 206 " --> pdb=" O ALA K 202 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N GLU K 207 " --> pdb=" O SER K 203 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N GLU K 209 " --> pdb=" O GLY K 205 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N LYS K 214 " --> pdb=" O LEU K 210 " (cutoff:3.500A) removed outlier: 5.315A pdb=" N ALA K 215 " --> pdb=" O ALA K 211 " (cutoff:3.500A) Processing helix chain 'Q' and resid 2 through 23 Processing helix chain 'Q' and resid 24 through 82 removed outlier: 3.507A pdb=" N ASN Q 81 " --> pdb=" O LEU Q 77 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N GLY Q 82 " --> pdb=" O ALA Q 78 " (cutoff:3.500A) Processing helix chain 'Q' and resid 83 through 157 removed outlier: 4.898A pdb=" N ALA Q 87 " --> pdb=" O GLU Q 83 " (cutoff:3.500A) removed outlier: 5.029A pdb=" N ARG Q 88 " --> pdb=" O GLU Q 84 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLU Q 89 " --> pdb=" O ASN Q 85 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N ALA Q 90 " --> pdb=" O LEU Q 86 " (cutoff:3.500A) removed outlier: 4.304A pdb=" N LEU Q 91 " --> pdb=" O ALA Q 87 " (cutoff:3.500A) Processing helix chain 'Q' and resid 163 through 177 removed outlier: 3.508A pdb=" N MET Q 171 " --> pdb=" O ALA Q 167 " (cutoff:3.500A) removed outlier: 4.275A pdb=" N LEU Q 176 " --> pdb=" O GLU Q 172 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N ASP Q 177 " --> pdb=" O ASN Q 173 " (cutoff:3.500A) Processing helix chain 'Q' and resid 182 through 215 removed outlier: 4.389A pdb=" N GLU Q 187 " --> pdb=" O GLN Q 183 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N GLU Q 201 " --> pdb=" O PHE Q 197 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N SER Q 204 " --> pdb=" O LEU Q 200 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N VAL Q 206 " --> pdb=" O ALA Q 202 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N GLU Q 207 " --> pdb=" O SER Q 203 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N GLU Q 209 " --> pdb=" O GLY Q 205 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N LYS Q 214 " --> pdb=" O LEU Q 210 " (cutoff:3.500A) removed outlier: 5.314A pdb=" N ALA Q 215 " --> pdb=" O ALA Q 211 " (cutoff:3.500A) Processing helix chain 'W' and resid 2 through 23 Processing helix chain 'W' and resid 24 through 82 removed outlier: 3.507A pdb=" N ASN W 81 " --> pdb=" O LEU W 77 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLY W 82 " --> pdb=" O ALA W 78 " (cutoff:3.500A) Processing helix chain 'W' and resid 83 through 157 removed outlier: 4.897A pdb=" N ALA W 87 " --> pdb=" O GLU W 83 " (cutoff:3.500A) removed outlier: 5.029A pdb=" N ARG W 88 " --> pdb=" O GLU W 84 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLU W 89 " --> pdb=" O ASN W 85 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N ALA W 90 " --> pdb=" O LEU W 86 " (cutoff:3.500A) removed outlier: 4.304A pdb=" N LEU W 91 " --> pdb=" O ALA W 87 " (cutoff:3.500A) Processing helix chain 'W' and resid 163 through 177 removed outlier: 3.507A pdb=" N MET W 171 " --> pdb=" O ALA W 167 " (cutoff:3.500A) removed outlier: 4.274A pdb=" N LEU W 176 " --> pdb=" O GLU W 172 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N ASP W 177 " --> pdb=" O ASN W 173 " (cutoff:3.500A) Processing helix chain 'W' and resid 182 through 215 removed outlier: 4.389A pdb=" N GLU W 187 " --> pdb=" O GLN W 183 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N GLU W 201 " --> pdb=" O PHE W 197 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N SER W 204 " --> pdb=" O LEU W 200 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N VAL W 206 " --> pdb=" O ALA W 202 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N GLU W 207 " --> pdb=" O SER W 203 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N GLU W 209 " --> pdb=" O GLY W 205 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N LYS W 214 " --> pdb=" O LEU W 210 " (cutoff:3.500A) removed outlier: 5.315A pdb=" N ALA W 215 " --> pdb=" O ALA W 211 " (cutoff:3.500A) Processing helix chain '2' and resid 2 through 23 Processing helix chain '2' and resid 24 through 82 removed outlier: 3.507A pdb=" N ASN 2 81 " --> pdb=" O LEU 2 77 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N GLY 2 82 " --> pdb=" O ALA 2 78 " (cutoff:3.500A) Processing helix chain '2' and resid 83 through 157 removed outlier: 4.897A pdb=" N ALA 2 87 " --> pdb=" O GLU 2 83 " (cutoff:3.500A) removed outlier: 5.029A pdb=" N ARG 2 88 " --> pdb=" O GLU 2 84 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLU 2 89 " --> pdb=" O ASN 2 85 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N ALA 2 90 " --> pdb=" O LEU 2 86 " (cutoff:3.500A) removed outlier: 4.305A pdb=" N LEU 2 91 " --> pdb=" O ALA 2 87 " (cutoff:3.500A) Processing helix chain '2' and resid 163 through 177 removed outlier: 3.508A pdb=" N MET 2 171 " --> pdb=" O ALA 2 167 " (cutoff:3.500A) removed outlier: 4.274A pdb=" N LEU 2 176 " --> pdb=" O GLU 2 172 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N ASP 2 177 " --> pdb=" O ASN 2 173 " (cutoff:3.500A) Processing helix chain '2' and resid 182 through 215 removed outlier: 4.390A pdb=" N GLU 2 187 " --> pdb=" O GLN 2 183 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N GLU 2 201 " --> pdb=" O PHE 2 197 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N SER 2 204 " --> pdb=" O LEU 2 200 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N VAL 2 206 " --> pdb=" O ALA 2 202 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N GLU 2 207 " --> pdb=" O SER 2 203 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N GLU 2 209 " --> pdb=" O GLY 2 205 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N LYS 2 214 " --> pdb=" O LEU 2 210 " (cutoff:3.500A) removed outlier: 5.315A pdb=" N ALA 2 215 " --> pdb=" O ALA 2 211 " (cutoff:3.500A) Processing helix chain '8' and resid 2 through 23 Processing helix chain '8' and resid 24 through 82 removed outlier: 3.507A pdb=" N ASN 8 81 " --> pdb=" O LEU 8 77 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N GLY 8 82 " --> pdb=" O ALA 8 78 " (cutoff:3.500A) Processing helix chain '8' and resid 83 through 157 removed outlier: 4.897A pdb=" N ALA 8 87 " --> pdb=" O GLU 8 83 " (cutoff:3.500A) removed outlier: 5.028A pdb=" N ARG 8 88 " --> pdb=" O GLU 8 84 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLU 8 89 " --> pdb=" O ASN 8 85 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N ALA 8 90 " --> pdb=" O LEU 8 86 " (cutoff:3.500A) removed outlier: 4.305A pdb=" N LEU 8 91 " --> pdb=" O ALA 8 87 " (cutoff:3.500A) Processing helix chain '8' and resid 163 through 177 removed outlier: 3.508A pdb=" N MET 8 171 " --> pdb=" O ALA 8 167 " (cutoff:3.500A) removed outlier: 4.275A pdb=" N LEU 8 176 " --> pdb=" O GLU 8 172 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N ASP 8 177 " --> pdb=" O ASN 8 173 " (cutoff:3.500A) Processing helix chain '8' and resid 182 through 215 removed outlier: 4.389A pdb=" N GLU 8 187 " --> pdb=" O GLN 8 183 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N GLU 8 201 " --> pdb=" O PHE 8 197 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N SER 8 204 " --> pdb=" O LEU 8 200 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N VAL 8 206 " --> pdb=" O ALA 8 202 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N GLU 8 207 " --> pdb=" O SER 8 203 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N GLU 8 209 " --> pdb=" O GLY 8 205 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N LYS 8 214 " --> pdb=" O LEU 8 210 " (cutoff:3.500A) removed outlier: 5.314A pdb=" N ALA 8 215 " --> pdb=" O ALA 8 211 " (cutoff:3.500A) Processing helix chain 'e' and resid 2 through 23 Processing helix chain 'e' and resid 24 through 82 removed outlier: 3.507A pdb=" N ASN e 81 " --> pdb=" O LEU e 77 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLY e 82 " --> pdb=" O ALA e 78 " (cutoff:3.500A) Processing helix chain 'e' and resid 83 through 157 removed outlier: 4.897A pdb=" N ALA e 87 " --> pdb=" O GLU e 83 " (cutoff:3.500A) removed outlier: 5.029A pdb=" N ARG e 88 " --> pdb=" O GLU e 84 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLU e 89 " --> pdb=" O ASN e 85 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N ALA e 90 " --> pdb=" O LEU e 86 " (cutoff:3.500A) removed outlier: 4.304A pdb=" N LEU e 91 " --> pdb=" O ALA e 87 " (cutoff:3.500A) Processing helix chain 'e' and resid 163 through 177 removed outlier: 3.507A pdb=" N MET e 171 " --> pdb=" O ALA e 167 " (cutoff:3.500A) removed outlier: 4.275A pdb=" N LEU e 176 " --> pdb=" O GLU e 172 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N ASP e 177 " --> pdb=" O ASN e 173 " (cutoff:3.500A) Processing helix chain 'e' and resid 182 through 215 removed outlier: 4.389A pdb=" N GLU e 187 " --> pdb=" O GLN e 183 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N GLU e 201 " --> pdb=" O PHE e 197 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N SER e 204 " --> pdb=" O LEU e 200 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N VAL e 206 " --> pdb=" O ALA e 202 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N GLU e 207 " --> pdb=" O SER e 203 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N GLU e 209 " --> pdb=" O GLY e 205 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N LYS e 214 " --> pdb=" O LEU e 210 " (cutoff:3.500A) removed outlier: 5.314A pdb=" N ALA e 215 " --> pdb=" O ALA e 211 " (cutoff:3.500A) Processing helix chain 'k' and resid 2 through 23 Processing helix chain 'k' and resid 24 through 82 removed outlier: 3.507A pdb=" N ASN k 81 " --> pdb=" O LEU k 77 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N GLY k 82 " --> pdb=" O ALA k 78 " (cutoff:3.500A) Processing helix chain 'k' and resid 83 through 157 removed outlier: 4.897A pdb=" N ALA k 87 " --> pdb=" O GLU k 83 " (cutoff:3.500A) removed outlier: 5.029A pdb=" N ARG k 88 " --> pdb=" O GLU k 84 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLU k 89 " --> pdb=" O ASN k 85 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N ALA k 90 " --> pdb=" O LEU k 86 " (cutoff:3.500A) removed outlier: 4.304A pdb=" N LEU k 91 " --> pdb=" O ALA k 87 " (cutoff:3.500A) Processing helix chain 'k' and resid 163 through 177 removed outlier: 3.508A pdb=" N MET k 171 " --> pdb=" O ALA k 167 " (cutoff:3.500A) removed outlier: 4.274A pdb=" N LEU k 176 " --> pdb=" O GLU k 172 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N ASP k 177 " --> pdb=" O ASN k 173 " (cutoff:3.500A) Processing helix chain 'k' and resid 182 through 215 removed outlier: 4.389A pdb=" N GLU k 187 " --> pdb=" O GLN k 183 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N GLU k 201 " --> pdb=" O PHE k 197 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N SER k 204 " --> pdb=" O LEU k 200 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N VAL k 206 " --> pdb=" O ALA k 202 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N GLU k 207 " --> pdb=" O SER k 203 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N GLU k 209 " --> pdb=" O GLY k 205 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N LYS k 214 " --> pdb=" O LEU k 210 " (cutoff:3.500A) removed outlier: 5.314A pdb=" N ALA k 215 " --> pdb=" O ALA k 211 " (cutoff:3.500A) Processing helix chain 'q' and resid 2 through 23 Processing helix chain 'q' and resid 24 through 82 removed outlier: 3.507A pdb=" N ASN q 81 " --> pdb=" O LEU q 77 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N GLY q 82 " --> pdb=" O ALA q 78 " (cutoff:3.500A) Processing helix chain 'q' and resid 83 through 157 removed outlier: 4.897A pdb=" N ALA q 87 " --> pdb=" O GLU q 83 " (cutoff:3.500A) removed outlier: 5.029A pdb=" N ARG q 88 " --> pdb=" O GLU q 84 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLU q 89 " --> pdb=" O ASN q 85 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N ALA q 90 " --> pdb=" O LEU q 86 " (cutoff:3.500A) removed outlier: 4.304A pdb=" N LEU q 91 " --> pdb=" O ALA q 87 " (cutoff:3.500A) Processing helix chain 'q' and resid 163 through 177 removed outlier: 3.508A pdb=" N MET q 171 " --> pdb=" O ALA q 167 " (cutoff:3.500A) removed outlier: 4.273A pdb=" N LEU q 176 " --> pdb=" O GLU q 172 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N ASP q 177 " --> pdb=" O ASN q 173 " (cutoff:3.500A) Processing helix chain 'q' and resid 182 through 215 removed outlier: 4.389A pdb=" N GLU q 187 " --> pdb=" O GLN q 183 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N GLU q 201 " --> pdb=" O PHE q 197 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N SER q 204 " --> pdb=" O LEU q 200 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N VAL q 206 " --> pdb=" O ALA q 202 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N GLU q 207 " --> pdb=" O SER q 203 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N GLU q 209 " --> pdb=" O GLY q 205 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N LYS q 214 " --> pdb=" O LEU q 210 " (cutoff:3.500A) removed outlier: 5.315A pdb=" N ALA q 215 " --> pdb=" O ALA q 211 " (cutoff:3.500A) Processing helix chain 'w' and resid 2 through 23 Processing helix chain 'w' and resid 24 through 82 removed outlier: 3.507A pdb=" N ASN w 81 " --> pdb=" O LEU w 77 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N GLY w 82 " --> pdb=" O ALA w 78 " (cutoff:3.500A) Processing helix chain 'w' and resid 83 through 157 removed outlier: 4.898A pdb=" N ALA w 87 " --> pdb=" O GLU w 83 " (cutoff:3.500A) removed outlier: 5.029A pdb=" N ARG w 88 " --> pdb=" O GLU w 84 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLU w 89 " --> pdb=" O ASN w 85 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N ALA w 90 " --> pdb=" O LEU w 86 " (cutoff:3.500A) removed outlier: 4.304A pdb=" N LEU w 91 " --> pdb=" O ALA w 87 " (cutoff:3.500A) Processing helix chain 'w' and resid 163 through 177 removed outlier: 3.508A pdb=" N MET w 171 " --> pdb=" O ALA w 167 " (cutoff:3.500A) removed outlier: 4.275A pdb=" N LEU w 176 " --> pdb=" O GLU w 172 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N ASP w 177 " --> pdb=" O ASN w 173 " (cutoff:3.500A) Processing helix chain 'w' and resid 182 through 215 removed outlier: 4.389A pdb=" N GLU w 187 " --> pdb=" O GLN w 183 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N GLU w 201 " --> pdb=" O PHE w 197 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N SER w 204 " --> pdb=" O LEU w 200 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N VAL w 206 " --> pdb=" O ALA w 202 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N GLU w 207 " --> pdb=" O SER w 203 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N GLU w 209 " --> pdb=" O GLY w 205 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N LYS w 214 " --> pdb=" O LEU w 210 " (cutoff:3.500A) removed outlier: 5.314A pdb=" N ALA w 215 " --> pdb=" O ALA w 211 " (cutoff:3.500A) Processing helix chain 'AC' and resid 2 through 23 Processing helix chain 'AC' and resid 24 through 82 removed outlier: 3.507A pdb=" N ASNAC 81 " --> pdb=" O LEUAC 77 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLYAC 82 " --> pdb=" O ALAAC 78 " (cutoff:3.500A) Processing helix chain 'AC' and resid 83 through 157 removed outlier: 4.897A pdb=" N ALAAC 87 " --> pdb=" O GLUAC 83 " (cutoff:3.500A) removed outlier: 5.029A pdb=" N ARGAC 88 " --> pdb=" O GLUAC 84 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLUAC 89 " --> pdb=" O ASNAC 85 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N ALAAC 90 " --> pdb=" O LEUAC 86 " (cutoff:3.500A) removed outlier: 4.304A pdb=" N LEUAC 91 " --> pdb=" O ALAAC 87 " (cutoff:3.500A) Processing helix chain 'AC' and resid 163 through 177 removed outlier: 3.507A pdb=" N METAC 171 " --> pdb=" O ALAAC 167 " (cutoff:3.500A) removed outlier: 4.274A pdb=" N LEUAC 176 " --> pdb=" O GLUAC 172 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N ASPAC 177 " --> pdb=" O ASNAC 173 " (cutoff:3.500A) Processing helix chain 'AC' and resid 182 through 215 removed outlier: 4.389A pdb=" N GLUAC 187 " --> pdb=" O GLNAC 183 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N GLUAC 201 " --> pdb=" O PHEAC 197 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N SERAC 204 " --> pdb=" O LEUAC 200 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N VALAC 206 " --> pdb=" O ALAAC 202 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N GLUAC 207 " --> pdb=" O SERAC 203 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N GLUAC 209 " --> pdb=" O GLYAC 205 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N LYSAC 214 " --> pdb=" O LEUAC 210 " (cutoff:3.500A) removed outlier: 5.315A pdb=" N ALAAC 215 " --> pdb=" O ALAAC 211 " (cutoff:3.500A) Processing helix chain 'AI' and resid 2 through 23 Processing helix chain 'AI' and resid 24 through 82 removed outlier: 3.507A pdb=" N ASNAI 81 " --> pdb=" O LEUAI 77 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N GLYAI 82 " --> pdb=" O ALAAI 78 " (cutoff:3.500A) Processing helix chain 'AI' and resid 83 through 157 removed outlier: 4.897A pdb=" N ALAAI 87 " --> pdb=" O GLUAI 83 " (cutoff:3.500A) removed outlier: 5.029A pdb=" N ARGAI 88 " --> pdb=" O GLUAI 84 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLUAI 89 " --> pdb=" O ASNAI 85 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N ALAAI 90 " --> pdb=" O LEUAI 86 " (cutoff:3.500A) removed outlier: 4.305A pdb=" N LEUAI 91 " --> pdb=" O ALAAI 87 " (cutoff:3.500A) Processing helix chain 'AI' and resid 163 through 177 removed outlier: 3.508A pdb=" N METAI 171 " --> pdb=" O ALAAI 167 " (cutoff:3.500A) removed outlier: 4.274A pdb=" N LEUAI 176 " --> pdb=" O GLUAI 172 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N ASPAI 177 " --> pdb=" O ASNAI 173 " (cutoff:3.500A) Processing helix chain 'AI' and resid 182 through 215 removed outlier: 4.390A pdb=" N GLUAI 187 " --> pdb=" O GLNAI 183 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N GLUAI 201 " --> pdb=" O PHEAI 197 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N SERAI 204 " --> pdb=" O LEUAI 200 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N VALAI 206 " --> pdb=" O ALAAI 202 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N GLUAI 207 " --> pdb=" O SERAI 203 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N GLUAI 209 " --> pdb=" O GLYAI 205 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N LYSAI 214 " --> pdb=" O LEUAI 210 " (cutoff:3.500A) removed outlier: 5.315A pdb=" N ALAAI 215 " --> pdb=" O ALAAI 211 " (cutoff:3.500A) Processing helix chain 'AO' and resid 2 through 23 Processing helix chain 'AO' and resid 24 through 82 removed outlier: 3.507A pdb=" N ASNAO 81 " --> pdb=" O LEUAO 77 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N GLYAO 82 " --> pdb=" O ALAAO 78 " (cutoff:3.500A) Processing helix chain 'AO' and resid 83 through 157 removed outlier: 4.897A pdb=" N ALAAO 87 " --> pdb=" O GLUAO 83 " (cutoff:3.500A) removed outlier: 5.028A pdb=" N ARGAO 88 " --> pdb=" O GLUAO 84 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLUAO 89 " --> pdb=" O ASNAO 85 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N ALAAO 90 " --> pdb=" O LEUAO 86 " (cutoff:3.500A) removed outlier: 4.305A pdb=" N LEUAO 91 " --> pdb=" O ALAAO 87 " (cutoff:3.500A) Processing helix chain 'AO' and resid 163 through 177 removed outlier: 3.508A pdb=" N METAO 171 " --> pdb=" O ALAAO 167 " (cutoff:3.500A) removed outlier: 4.275A pdb=" N LEUAO 176 " --> pdb=" O GLUAO 172 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N ASPAO 177 " --> pdb=" O ASNAO 173 " (cutoff:3.500A) Processing helix chain 'AO' and resid 182 through 215 removed outlier: 4.389A pdb=" N GLUAO 187 " --> pdb=" O GLNAO 183 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N GLUAO 201 " --> pdb=" O PHEAO 197 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N SERAO 204 " --> pdb=" O LEUAO 200 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N VALAO 206 " --> pdb=" O ALAAO 202 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N GLUAO 207 " --> pdb=" O SERAO 203 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N GLUAO 209 " --> pdb=" O GLYAO 205 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N LYSAO 214 " --> pdb=" O LEUAO 210 " (cutoff:3.500A) removed outlier: 5.314A pdb=" N ALAAO 215 " --> pdb=" O ALAAO 211 " (cutoff:3.500A) Processing helix chain 'AU' and resid 2 through 23 Processing helix chain 'AU' and resid 24 through 82 removed outlier: 3.507A pdb=" N ASNAU 81 " --> pdb=" O LEUAU 77 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLYAU 82 " --> pdb=" O ALAAU 78 " (cutoff:3.500A) Processing helix chain 'AU' and resid 83 through 157 removed outlier: 4.897A pdb=" N ALAAU 87 " --> pdb=" O GLUAU 83 " (cutoff:3.500A) removed outlier: 5.029A pdb=" N ARGAU 88 " --> pdb=" O GLUAU 84 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLUAU 89 " --> pdb=" O ASNAU 85 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N ALAAU 90 " --> pdb=" O LEUAU 86 " (cutoff:3.500A) removed outlier: 4.304A pdb=" N LEUAU 91 " --> pdb=" O ALAAU 87 " (cutoff:3.500A) Processing helix chain 'AU' and resid 163 through 177 removed outlier: 3.507A pdb=" N METAU 171 " --> pdb=" O ALAAU 167 " (cutoff:3.500A) removed outlier: 4.275A pdb=" N LEUAU 176 " --> pdb=" O GLUAU 172 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N ASPAU 177 " --> pdb=" O ASNAU 173 " (cutoff:3.500A) Processing helix chain 'AU' and resid 182 through 215 removed outlier: 4.389A pdb=" N GLUAU 187 " --> pdb=" O GLNAU 183 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N GLUAU 201 " --> pdb=" O PHEAU 197 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N SERAU 204 " --> pdb=" O LEUAU 200 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N VALAU 206 " --> pdb=" O ALAAU 202 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N GLUAU 207 " --> pdb=" O SERAU 203 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N GLUAU 209 " --> pdb=" O GLYAU 205 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N LYSAU 214 " --> pdb=" O LEUAU 210 " (cutoff:3.500A) removed outlier: 5.314A pdb=" N ALAAU 215 " --> pdb=" O ALAAU 211 " (cutoff:3.500A) Processing helix chain 'B' and resid 2 through 23 Processing helix chain 'B' and resid 24 through 82 removed outlier: 4.005A pdb=" N GLU B 30 " --> pdb=" O GLU B 26 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ASP B 35 " --> pdb=" O GLN B 31 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N GLN B 42 " --> pdb=" O GLU B 38 " (cutoff:3.500A) Processing helix chain 'B' and resid 83 through 155 removed outlier: 4.225A pdb=" N ASN B 117 " --> pdb=" O THR B 113 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ARG B 119 " --> pdb=" O SER B 115 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ARG B 120 " --> pdb=" O GLU B 116 " (cutoff:3.500A) Processing helix chain 'B' and resid 163 through 190 Processing helix chain 'B' and resid 192 through 215 removed outlier: 5.250A pdb=" N GLN B 196 " --> pdb=" O GLY B 192 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N PHE B 197 " --> pdb=" O ILE B 193 " (cutoff:3.500A) Processing helix chain 'L' and resid 2 through 23 Processing helix chain 'L' and resid 24 through 82 removed outlier: 4.005A pdb=" N GLU L 30 " --> pdb=" O GLU L 26 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N ASP L 35 " --> pdb=" O GLN L 31 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N GLN L 42 " --> pdb=" O GLU L 38 " (cutoff:3.500A) Processing helix chain 'L' and resid 83 through 155 removed outlier: 4.225A pdb=" N ASN L 117 " --> pdb=" O THR L 113 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N ARG L 119 " --> pdb=" O SER L 115 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ARG L 120 " --> pdb=" O GLU L 116 " (cutoff:3.500A) Processing helix chain 'L' and resid 163 through 190 Processing helix chain 'L' and resid 192 through 215 removed outlier: 5.250A pdb=" N GLN L 196 " --> pdb=" O GLY L 192 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N PHE L 197 " --> pdb=" O ILE L 193 " (cutoff:3.500A) Processing helix chain 'R' and resid 2 through 23 Processing helix chain 'R' and resid 24 through 82 removed outlier: 4.004A pdb=" N GLU R 30 " --> pdb=" O GLU R 26 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ASP R 35 " --> pdb=" O GLN R 31 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N GLN R 42 " --> pdb=" O GLU R 38 " (cutoff:3.500A) Processing helix chain 'R' and resid 83 through 155 removed outlier: 4.225A pdb=" N ASN R 117 " --> pdb=" O THR R 113 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ARG R 119 " --> pdb=" O SER R 115 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ARG R 120 " --> pdb=" O GLU R 116 " (cutoff:3.500A) Processing helix chain 'R' and resid 163 through 190 Processing helix chain 'R' and resid 192 through 215 removed outlier: 5.250A pdb=" N GLN R 196 " --> pdb=" O GLY R 192 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N PHE R 197 " --> pdb=" O ILE R 193 " (cutoff:3.500A) Processing helix chain 'X' and resid 2 through 23 Processing helix chain 'X' and resid 24 through 82 removed outlier: 4.005A pdb=" N GLU X 30 " --> pdb=" O GLU X 26 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N ASP X 35 " --> pdb=" O GLN X 31 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N GLN X 42 " --> pdb=" O GLU X 38 " (cutoff:3.500A) Processing helix chain 'X' and resid 83 through 155 removed outlier: 4.225A pdb=" N ASN X 117 " --> pdb=" O THR X 113 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ARG X 119 " --> pdb=" O SER X 115 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ARG X 120 " --> pdb=" O GLU X 116 " (cutoff:3.500A) Processing helix chain 'X' and resid 163 through 190 Processing helix chain 'X' and resid 192 through 215 removed outlier: 5.250A pdb=" N GLN X 196 " --> pdb=" O GLY X 192 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N PHE X 197 " --> pdb=" O ILE X 193 " (cutoff:3.500A) Processing helix chain '3' and resid 2 through 23 Processing helix chain '3' and resid 24 through 82 removed outlier: 4.005A pdb=" N GLU 3 30 " --> pdb=" O GLU 3 26 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N ASP 3 35 " --> pdb=" O GLN 3 31 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N GLN 3 42 " --> pdb=" O GLU 3 38 " (cutoff:3.500A) Processing helix chain '3' and resid 83 through 155 removed outlier: 4.224A pdb=" N ASN 3 117 " --> pdb=" O THR 3 113 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ARG 3 119 " --> pdb=" O SER 3 115 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ARG 3 120 " --> pdb=" O GLU 3 116 " (cutoff:3.500A) Processing helix chain '3' and resid 163 through 190 Processing helix chain '3' and resid 192 through 215 removed outlier: 5.250A pdb=" N GLN 3 196 " --> pdb=" O GLY 3 192 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N PHE 3 197 " --> pdb=" O ILE 3 193 " (cutoff:3.500A) Processing helix chain '9' and resid 2 through 23 Processing helix chain '9' and resid 24 through 82 removed outlier: 4.004A pdb=" N GLU 9 30 " --> pdb=" O GLU 9 26 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ASP 9 35 " --> pdb=" O GLN 9 31 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N GLN 9 42 " --> pdb=" O GLU 9 38 " (cutoff:3.500A) Processing helix chain '9' and resid 83 through 155 removed outlier: 4.225A pdb=" N ASN 9 117 " --> pdb=" O THR 9 113 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N ARG 9 119 " --> pdb=" O SER 9 115 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ARG 9 120 " --> pdb=" O GLU 9 116 " (cutoff:3.500A) Processing helix chain '9' and resid 163 through 190 Processing helix chain '9' and resid 192 through 215 removed outlier: 5.250A pdb=" N GLN 9 196 " --> pdb=" O GLY 9 192 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N PHE 9 197 " --> pdb=" O ILE 9 193 " (cutoff:3.500A) Processing helix chain 'f' and resid 2 through 23 Processing helix chain 'f' and resid 24 through 82 removed outlier: 4.005A pdb=" N GLU f 30 " --> pdb=" O GLU f 26 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ASP f 35 " --> pdb=" O GLN f 31 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N GLN f 42 " --> pdb=" O GLU f 38 " (cutoff:3.500A) Processing helix chain 'f' and resid 83 through 155 removed outlier: 4.225A pdb=" N ASN f 117 " --> pdb=" O THR f 113 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N ARG f 119 " --> pdb=" O SER f 115 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ARG f 120 " --> pdb=" O GLU f 116 " (cutoff:3.500A) Processing helix chain 'f' and resid 163 through 190 Processing helix chain 'f' and resid 192 through 215 removed outlier: 5.250A pdb=" N GLN f 196 " --> pdb=" O GLY f 192 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N PHE f 197 " --> pdb=" O ILE f 193 " (cutoff:3.500A) Processing helix chain 'l' and resid 2 through 23 Processing helix chain 'l' and resid 24 through 82 removed outlier: 4.005A pdb=" N GLU l 30 " --> pdb=" O GLU l 26 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ASP l 35 " --> pdb=" O GLN l 31 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N GLN l 42 " --> pdb=" O GLU l 38 " (cutoff:3.500A) Processing helix chain 'l' and resid 83 through 155 removed outlier: 4.225A pdb=" N ASN l 117 " --> pdb=" O THR l 113 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ARG l 119 " --> pdb=" O SER l 115 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ARG l 120 " --> pdb=" O GLU l 116 " (cutoff:3.500A) Processing helix chain 'l' and resid 163 through 190 Processing helix chain 'l' and resid 192 through 215 removed outlier: 5.250A pdb=" N GLN l 196 " --> pdb=" O GLY l 192 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N PHE l 197 " --> pdb=" O ILE l 193 " (cutoff:3.500A) Processing helix chain 'r' and resid 2 through 23 Processing helix chain 'r' and resid 24 through 82 removed outlier: 4.005A pdb=" N GLU r 30 " --> pdb=" O GLU r 26 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N ASP r 35 " --> pdb=" O GLN r 31 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N GLN r 42 " --> pdb=" O GLU r 38 " (cutoff:3.500A) Processing helix chain 'r' and resid 83 through 155 removed outlier: 4.225A pdb=" N ASN r 117 " --> pdb=" O THR r 113 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N ARG r 119 " --> pdb=" O SER r 115 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ARG r 120 " --> pdb=" O GLU r 116 " (cutoff:3.500A) Processing helix chain 'r' and resid 163 through 190 Processing helix chain 'r' and resid 192 through 215 removed outlier: 5.250A pdb=" N GLN r 196 " --> pdb=" O GLY r 192 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N PHE r 197 " --> pdb=" O ILE r 193 " (cutoff:3.500A) Processing helix chain 'x' and resid 2 through 23 Processing helix chain 'x' and resid 24 through 82 removed outlier: 4.004A pdb=" N GLU x 30 " --> pdb=" O GLU x 26 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ASP x 35 " --> pdb=" O GLN x 31 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N GLN x 42 " --> pdb=" O GLU x 38 " (cutoff:3.500A) Processing helix chain 'x' and resid 83 through 155 removed outlier: 4.225A pdb=" N ASN x 117 " --> pdb=" O THR x 113 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ARG x 119 " --> pdb=" O SER x 115 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ARG x 120 " --> pdb=" O GLU x 116 " (cutoff:3.500A) Processing helix chain 'x' and resid 163 through 190 Processing helix chain 'x' and resid 192 through 215 removed outlier: 5.250A pdb=" N GLN x 196 " --> pdb=" O GLY x 192 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N PHE x 197 " --> pdb=" O ILE x 193 " (cutoff:3.500A) Processing helix chain 'AD' and resid 2 through 23 Processing helix chain 'AD' and resid 24 through 82 removed outlier: 4.005A pdb=" N GLUAD 30 " --> pdb=" O GLUAD 26 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N ASPAD 35 " --> pdb=" O GLNAD 31 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N GLNAD 42 " --> pdb=" O GLUAD 38 " (cutoff:3.500A) Processing helix chain 'AD' and resid 83 through 155 removed outlier: 4.225A pdb=" N ASNAD 117 " --> pdb=" O THRAD 113 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ARGAD 119 " --> pdb=" O SERAD 115 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ARGAD 120 " --> pdb=" O GLUAD 116 " (cutoff:3.500A) Processing helix chain 'AD' and resid 163 through 190 Processing helix chain 'AD' and resid 192 through 215 removed outlier: 5.250A pdb=" N GLNAD 196 " --> pdb=" O GLYAD 192 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N PHEAD 197 " --> pdb=" O ILEAD 193 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 2 through 23 Processing helix chain 'AJ' and resid 24 through 82 removed outlier: 4.005A pdb=" N GLUAJ 30 " --> pdb=" O GLUAJ 26 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N ASPAJ 35 " --> pdb=" O GLNAJ 31 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N GLNAJ 42 " --> pdb=" O GLUAJ 38 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 83 through 155 removed outlier: 4.224A pdb=" N ASNAJ 117 " --> pdb=" O THRAJ 113 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ARGAJ 119 " --> pdb=" O SERAJ 115 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ARGAJ 120 " --> pdb=" O GLUAJ 116 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 163 through 190 Processing helix chain 'AJ' and resid 192 through 215 removed outlier: 5.250A pdb=" N GLNAJ 196 " --> pdb=" O GLYAJ 192 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N PHEAJ 197 " --> pdb=" O ILEAJ 193 " (cutoff:3.500A) Processing helix chain 'AP' and resid 2 through 23 Processing helix chain 'AP' and resid 24 through 82 removed outlier: 4.004A pdb=" N GLUAP 30 " --> pdb=" O GLUAP 26 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ASPAP 35 " --> pdb=" O GLNAP 31 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N GLNAP 42 " --> pdb=" O GLUAP 38 " (cutoff:3.500A) Processing helix chain 'AP' and resid 83 through 155 removed outlier: 4.225A pdb=" N ASNAP 117 " --> pdb=" O THRAP 113 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N ARGAP 119 " --> pdb=" O SERAP 115 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ARGAP 120 " --> pdb=" O GLUAP 116 " (cutoff:3.500A) Processing helix chain 'AP' and resid 163 through 190 Processing helix chain 'AP' and resid 192 through 215 removed outlier: 5.250A pdb=" N GLNAP 196 " --> pdb=" O GLYAP 192 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N PHEAP 197 " --> pdb=" O ILEAP 193 " (cutoff:3.500A) Processing helix chain 'AV' and resid 2 through 23 Processing helix chain 'AV' and resid 24 through 82 removed outlier: 4.005A pdb=" N GLUAV 30 " --> pdb=" O GLUAV 26 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ASPAV 35 " --> pdb=" O GLNAV 31 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N GLNAV 42 " --> pdb=" O GLUAV 38 " (cutoff:3.500A) Processing helix chain 'AV' and resid 83 through 155 removed outlier: 4.225A pdb=" N ASNAV 117 " --> pdb=" O THRAV 113 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N ARGAV 119 " --> pdb=" O SERAV 115 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ARGAV 120 " --> pdb=" O GLUAV 116 " (cutoff:3.500A) Processing helix chain 'AV' and resid 163 through 190 Processing helix chain 'AV' and resid 192 through 215 removed outlier: 5.250A pdb=" N GLNAV 196 " --> pdb=" O GLYAV 192 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N PHEAV 197 " --> pdb=" O ILEAV 193 " (cutoff:3.500A) 13974 hydrogen bonds defined for protein. 41922 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: 58.96 Time building geometry restraints manager: 46.52 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 32736 1.34 - 1.46: 40176 1.46 - 1.58: 65212 1.58 - 1.71: 42 1.71 - 1.83: 840 Bond restraints: 139006 Sorted by residual: bond pdb=" CA MET e 36 " pdb=" C MET e 36 " ideal model delta sigma weight residual 1.523 1.471 0.052 1.30e-02 5.92e+03 1.62e+01 bond pdb=" CA METAU 36 " pdb=" C METAU 36 " ideal model delta sigma weight residual 1.523 1.471 0.052 1.30e-02 5.92e+03 1.62e+01 bond pdb=" CA METAO 36 " pdb=" C METAO 36 " ideal model delta sigma weight residual 1.523 1.471 0.052 1.30e-02 5.92e+03 1.61e+01 bond pdb=" CA MET 8 36 " pdb=" C MET 8 36 " ideal model delta sigma weight residual 1.523 1.471 0.052 1.30e-02 5.92e+03 1.61e+01 bond pdb=" N PRO I 25 " pdb=" CD PRO I 25 " ideal model delta sigma weight residual 1.473 1.529 -0.056 1.40e-02 5.10e+03 1.59e+01 ... (remaining 139001 not shown) Histogram of bond angle deviations from ideal: 95.17 - 103.50: 630 103.50 - 111.82: 51072 111.82 - 120.14: 77218 120.14 - 128.46: 57434 128.46 - 136.78: 252 Bond angle restraints: 186606 Sorted by residual: angle pdb=" N ARG W 88 " pdb=" CA ARG W 88 " pdb=" C ARG W 88 " ideal model delta sigma weight residual 113.88 104.78 9.10 1.23e+00 6.61e-01 5.47e+01 angle pdb=" N ARGAC 88 " pdb=" CA ARGAC 88 " pdb=" C ARGAC 88 " ideal model delta sigma weight residual 113.88 104.78 9.10 1.23e+00 6.61e-01 5.47e+01 angle pdb=" N ARG e 88 " pdb=" CA ARG e 88 " pdb=" C ARG e 88 " ideal model delta sigma weight residual 113.88 104.78 9.10 1.23e+00 6.61e-01 5.47e+01 angle pdb=" N ARGAU 88 " pdb=" CA ARGAU 88 " pdb=" C ARGAU 88 " ideal model delta sigma weight residual 113.88 104.78 9.10 1.23e+00 6.61e-01 5.47e+01 angle pdb=" N ARG w 88 " pdb=" CA ARG w 88 " pdb=" C ARG w 88 " ideal model delta sigma weight residual 113.88 104.79 9.09 1.23e+00 6.61e-01 5.46e+01 ... (remaining 186601 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 33.23: 84798 33.23 - 66.45: 2632 66.45 - 99.68: 882 99.68 - 132.90: 28 132.90 - 166.13: 14 Dihedral angle restraints: 88354 sinusoidal: 35938 harmonic: 52416 Sorted by residual: dihedral pdb=" C2' ADP 2 301 " pdb=" C1' ADP 2 301 " pdb=" N9 ADP 2 301 " pdb=" C4 ADP 2 301 " ideal model delta sinusoidal sigma weight residual 91.55 -102.33 -166.13 1 2.00e+01 2.50e-03 4.73e+01 dihedral pdb=" C2' ADPAI 301 " pdb=" C1' ADPAI 301 " pdb=" N9 ADPAI 301 " pdb=" C4 ADPAI 301 " ideal model delta sinusoidal sigma weight residual 91.55 -102.33 -166.13 1 2.00e+01 2.50e-03 4.73e+01 dihedral pdb=" C2' ADP A 301 " pdb=" C1' ADP A 301 " pdb=" N9 ADP A 301 " pdb=" C4 ADP A 301 " ideal model delta sinusoidal sigma weight residual 91.55 -102.36 -166.09 1 2.00e+01 2.50e-03 4.73e+01 ... (remaining 88351 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.082: 13968 0.082 - 0.163: 5048 0.163 - 0.245: 1824 0.245 - 0.326: 594 0.326 - 0.408: 210 Chirality restraints: 21644 Sorted by residual: chirality pdb=" CA THR m 57 " pdb=" N THR m 57 " pdb=" C THR m 57 " pdb=" CB THR m 57 " both_signs ideal model delta sigma weight residual False 2.53 2.12 0.41 2.00e-01 2.50e+01 4.16e+00 chirality pdb=" CA THR G 57 " pdb=" N THR G 57 " pdb=" C THR G 57 " pdb=" CB THR G 57 " both_signs ideal model delta sigma weight residual False 2.53 2.12 0.41 2.00e-01 2.50e+01 4.16e+00 chirality pdb=" CA THR s 57 " pdb=" N THR s 57 " pdb=" C THR s 57 " pdb=" CB THR s 57 " both_signs ideal model delta sigma weight residual False 2.53 2.12 0.41 2.00e-01 2.50e+01 4.16e+00 ... (remaining 21641 not shown) Planarity restraints: 24962 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CD ARG R 44 " 0.368 9.50e-02 1.11e+02 1.65e-01 1.94e+01 pdb=" NE ARG R 44 " -0.030 2.00e-02 2.50e+03 pdb=" CZ ARG R 44 " 0.026 2.00e-02 2.50e+03 pdb=" NH1 ARG R 44 " -0.014 2.00e-02 2.50e+03 pdb=" NH2 ARG R 44 " 0.002 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG x 44 " 0.368 9.50e-02 1.11e+02 1.65e-01 1.94e+01 pdb=" NE ARG x 44 " -0.030 2.00e-02 2.50e+03 pdb=" CZ ARG x 44 " 0.026 2.00e-02 2.50e+03 pdb=" NH1 ARG x 44 " -0.014 2.00e-02 2.50e+03 pdb=" NH2 ARG x 44 " 0.002 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARGAJ 44 " 0.367 9.50e-02 1.11e+02 1.65e-01 1.94e+01 pdb=" NE ARGAJ 44 " -0.030 2.00e-02 2.50e+03 pdb=" CZ ARGAJ 44 " 0.026 2.00e-02 2.50e+03 pdb=" NH1 ARGAJ 44 " -0.014 2.00e-02 2.50e+03 pdb=" NH2 ARGAJ 44 " 0.002 2.00e-02 2.50e+03 ... (remaining 24959 not shown) Histogram of nonbonded interaction distances: 0.36 - 1.27: 112 1.27 - 2.18: 896 2.18 - 3.08: 90742 3.08 - 3.99: 387922 3.99 - 4.90: 648638 Warning: very small nonbonded interaction distances. Nonbonded interactions: 1128310 Sorted by model distance: nonbonded pdb=" CG GLU W 23 " pdb=" CB THR 2 161 " model vdw 0.360 3.870 nonbonded pdb=" CG GLUAC 23 " pdb=" CB THRAI 161 " model vdw 0.360 3.870 nonbonded pdb=" CG GLU w 23 " pdb=" CB THRAC 161 " model vdw 0.360 3.870 nonbonded pdb=" CG GLU Q 23 " pdb=" CB THR W 161 " model vdw 0.360 3.870 nonbonded pdb=" CG GLU A 23 " pdb=" CB THR K 161 " model vdw 0.360 3.870 ... (remaining 1128305 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' and resid 2 through 215) selection = chain '3' selection = chain '4' selection = chain '5' selection = chain '6' selection = chain '7' selection = (chain '8' and resid 2 through 215) selection = chain '9' selection = (chain 'A' and resid 2 through 215) selection = chain 'AA' selection = chain 'AB' selection = (chain 'AC' and resid 2 through 215) selection = chain 'AD' selection = chain 'AE' selection = chain 'AF' selection = chain 'AG' selection = chain 'AH' selection = (chain 'AI' and resid 2 through 215) selection = chain 'AJ' selection = chain 'AK' selection = chain 'AL' selection = chain 'AM' selection = chain 'AN' selection = (chain 'AO' and resid 2 through 215) selection = chain 'AP' selection = chain 'AQ' selection = chain 'AR' selection = chain 'AS' selection = chain 'AT' selection = (chain 'AU' and resid 2 through 215) selection = chain 'AV' 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' and resid 2 through 215) selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = (chain 'Q' and resid 2 through 215) selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = (chain 'W' and resid 2 through 215) selection = chain 'X' selection = chain 'Y' selection = chain 'Z' selection = chain 'a' selection = chain 'b' selection = chain 'c' selection = chain 'd' selection = (chain 'e' and resid 2 through 215) selection = chain 'f' selection = chain 'g' selection = chain 'h' selection = chain 'i' selection = chain 'j' selection = (chain 'k' and resid 2 through 215) selection = chain 'l' selection = chain 'm' selection = chain 'n' selection = chain 'o' selection = chain 'p' selection = (chain 'q' and resid 2 through 215) selection = chain 'r' selection = chain 's' selection = chain 't' selection = chain 'u' selection = chain 'v' selection = (chain 'w' and resid 2 through 215) selection = chain 'x' selection = chain 'y' selection = chain 'z' } 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 group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 3.000 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: 0.130 Extract box with map and model: 14.990 Check model and map are aligned: 1.450 Set scattering table: 0.960 Process input model: 297.150 Find NCS groups from input model: 8.510 Set up NCS constraints: 2.470 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: 0.030 Load rotamer database and sin/cos tables:2.440 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 331.140 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5684 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 : 0.017 0.062 139006 Z= 1.070 Angle : 1.835 11.779 186606 Z= 1.287 Chirality : 0.105 0.408 21644 Planarity : 0.010 0.165 24962 Dihedral : 18.079 166.128 53914 Min Nonbonded Distance : 0.360 Molprobity Statistics. All-atom Clashscore : 24.19 Ramachandran Plot: Outliers : 0.16 % Allowed : 3.46 % Favored : 96.38 % Rotamer: Outliers : 0.30 % Allowed : 5.19 % Favored : 94.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.74 (0.06), residues: 17808 helix: 1.52 (0.04), residues: 16646 sheet: None (None), residues: 0 loop : -4.08 (0.12), residues: 1162 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.008 TRPAG 71 PHE 0.030 0.005 PHE J 191 TYR 0.057 0.014 TYR z 104 ARG 0.030 0.001 ARG L 44 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 35616 Ramachandran restraints generated. 17808 Oldfield, 0 Emsley, 17808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 35616 Ramachandran restraints generated. 17808 Oldfield, 0 Emsley, 17808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 8012 residues out of total 14028 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 42 poor density : 7970 time to evaluate : 11.688 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 42 outliers final: 26 residues processed: 7970 average time/residue: 1.2906 time to fit residues: 17420.5839 Evaluate side-chains 4550 residues out of total 14028 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 26 poor density : 4524 time to evaluate : 11.532 Switching outliers to nearest non-outliers outliers start: 26 outliers final: 0 residues processed: 26 average time/residue: 0.9506 time to fit residues: 63.8096 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1764 random chunks: chunk 1489 optimal weight: 1.9990 chunk 1337 optimal weight: 7.9990 chunk 741 optimal weight: 4.9990 chunk 456 optimal weight: 10.0000 chunk 901 optimal weight: 6.9990 chunk 714 optimal weight: 3.9990 chunk 1382 optimal weight: 3.9990 chunk 535 optimal weight: 6.9990 chunk 840 optimal weight: 0.7980 chunk 1029 optimal weight: 8.9990 chunk 1601 optimal weight: 5.9990 overall best weight: 3.1588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 81 ASN ** D 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 173 ASN ** C 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 137 ASN C 153 GLN ** E 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 153 GLN E 195 ASN ** F 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 195 ASN ** A 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 121 ASN A 154 GLN ** B 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 173 ASN G 195 ASN H 31 GLN ** H 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 137 ASN H 153 GLN I 31 GLN ** I 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 153 GLN I 195 ASN J 195 ASN K 37 GLN ** K 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 121 ASN K 154 GLN ** L 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 121 ASN ** L 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 173 ASN ** M 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 81 ASN ** M 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 173 ASN N 31 GLN ** N 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 117 ASN N 137 ASN N 153 GLN ** O 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 153 GLN O 195 ASN ** P 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 195 ASN Q 121 ASN Q 154 GLN ** R 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 81 ASN ** S 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 149 ASN S 173 ASN ** T 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 153 GLN ** U 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 153 GLN U 195 ASN V 81 ASN ** V 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 121 ASN V 195 ASN ** W 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 121 ASN W 154 GLN W 199 GLN ** X 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 121 ASN ** X 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 81 ASN Y 107 GLN Y 173 ASN ** Z 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 117 ASN Z 137 ASN Z 153 GLN ** 0 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 153 GLN 0 195 ASN 1 81 ASN 1 195 ASN ** 2 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 121 ASN 2 154 GLN 2 199 GLN ** 3 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 173 ASN ** 4 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 81 ASN 4 107 GLN 4 173 ASN 5 16 ASN 5 31 GLN ** 5 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 117 ASN 5 137 ASN 5 153 GLN 6 153 GLN 6 195 ASN ** 7 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 195 ASN 8 121 ASN 8 154 GLN 8 196 GLN ** 9 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 81 ASN ** a 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 173 ASN b 31 GLN ** b 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 137 ASN b 153 GLN ** c 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 153 GLN c 195 ASN ** d 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 195 ASN ** e 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 121 ASN e 196 GLN ** f 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 173 ASN ** g 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 81 ASN ** g 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 173 ASN ** h 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 137 ASN h 153 GLN ** i 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 153 GLN i 195 ASN ** j 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 195 ASN ** k 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 121 ASN k 154 GLN k 199 GLN ** l 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 173 ASN ** m 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 173 ASN m 195 ASN n 31 GLN ** n 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 137 ASN n 153 GLN o 31 GLN ** o 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 153 GLN o 195 ASN p 195 ASN q 37 GLN ** q 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 121 ASN q 154 GLN q 199 GLN ** r 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 121 ASN ** r 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 173 ASN ** s 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 81 ASN ** s 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 173 ASN t 31 GLN ** t 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 117 ASN t 137 ASN t 153 GLN ** u 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 153 GLN u 195 ASN ** v 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 195 ASN w 121 ASN w 154 GLN w 199 GLN ** x 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 81 ASN ** y 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 149 ASN y 173 ASN ** z 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 153 GLN ** AA 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AA 153 GLN AA 195 ASN AB 81 ASN ** AB 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 121 ASN AB 195 ASN ** AC 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 121 ASN AC 154 GLN AC 199 GLN ** AD 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AD 121 ASN ** AD 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 81 ASN AE 107 GLN AE 173 ASN ** AF 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AF 117 ASN AF 137 ASN AF 153 GLN ** AG 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AG 153 GLN AG 195 ASN AH 81 ASN AH 195 ASN ** AI 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 121 ASN AI 154 GLN AI 199 GLN ** AJ 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AJ 173 ASN ** AK 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AK 81 ASN AK 107 GLN AK 173 ASN AL 16 ASN AL 31 GLN ** AL 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AL 117 ASN AL 137 ASN AL 153 GLN AM 153 GLN AM 195 ASN ** AN 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AN 195 ASN AO 37 GLN AO 121 ASN AO 154 GLN AO 196 GLN ** AP 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AP 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AQ 173 ASN AR 31 GLN ** AR 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AR 137 ASN AR 153 GLN ** AS 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AS 111 GLN ** AS 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AS 153 GLN AS 195 ASN ** AT 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AT 195 ASN ** AU 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AU 121 ASN AU 154 GLN AU 196 GLN ** AV 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AV 173 ASN Total number of N/Q/H flips: 178 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6279 moved from start: 0.6333 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.064 139006 Z= 0.274 Angle : 0.758 14.990 186606 Z= 0.407 Chirality : 0.038 0.236 21644 Planarity : 0.006 0.079 24962 Dihedral : 7.623 176.605 19390 Min Nonbonded Distance : 2.042 Molprobity Statistics. All-atom Clashscore : 21.67 Ramachandran Plot: Outliers : 0.08 % Allowed : 0.97 % Favored : 98.96 % Rotamer: Outliers : 0.34 % Allowed : 4.12 % Favored : 95.54 % 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: 3.05 (0.06), residues: 17808 helix: 2.32 (0.04), residues: 16702 sheet: None (None), residues: 0 loop : -3.16 (0.16), residues: 1106 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.003 TRP q 71 PHE 0.035 0.002 PHEAT 197 TYR 0.022 0.002 TYR R 104 ARG 0.010 0.001 ARG v 56 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 35616 Ramachandran restraints generated. 17808 Oldfield, 0 Emsley, 17808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 35616 Ramachandran restraints generated. 17808 Oldfield, 0 Emsley, 17808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 6033 residues out of total 14028 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 48 poor density : 5985 time to evaluate : 11.714 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 48 outliers final: 11 residues processed: 5999 average time/residue: 1.2208 time to fit residues: 12556.7898 Evaluate side-chains 4026 residues out of total 14028 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 4015 time to evaluate : 11.485 Switching outliers to nearest non-outliers outliers start: 11 outliers final: 0 residues processed: 11 average time/residue: 0.9749 time to fit residues: 35.1312 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1764 random chunks: chunk 890 optimal weight: 1.9990 chunk 497 optimal weight: 6.9990 chunk 1333 optimal weight: 1.9990 chunk 1090 optimal weight: 5.9990 chunk 441 optimal weight: 50.0000 chunk 1604 optimal weight: 20.0000 chunk 1733 optimal weight: 10.0000 chunk 1429 optimal weight: 9.9990 chunk 1591 optimal weight: 10.0000 chunk 547 optimal weight: 9.9990 chunk 1287 optimal weight: 10.0000 overall best weight: 5.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 105 GLN ** D 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 173 ASN ** C 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 117 ASN ** C 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 37 GLN E 117 ASN ** E 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 62 ASN ** F 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 66 GLN ** F 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 111 GLN A 154 GLN ** B 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 62 ASN ** B 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 153 GLN ** B 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 173 ASN ** H 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 37 GLN ** I 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 85 ASN ** I 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 117 ASN ** I 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 66 GLN J 137 ASN ** K 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 154 GLN ** L 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 121 ASN L 153 GLN ** L 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 105 GLN ** M 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 173 ASN ** N 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 117 ASN ** N 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 37 GLN O 110 GLN O 111 GLN ** O 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 62 ASN ** P 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 111 GLN Q 154 GLN ** R 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 153 GLN ** R 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 173 ASN ** S 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 105 GLN S 173 ASN ** T 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 117 ASN T 137 ASN U 37 GLN ** U 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 85 ASN ** U 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 173 ASN ** U 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 66 GLN ** V 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 153 GLN ** X 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 173 ASN ** Y 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 107 GLN ** Y 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 173 ASN ** Z 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 37 GLN 0 85 ASN ** 0 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 117 ASN ** 0 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 173 ASN ** 0 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 62 ASN 1 66 GLN ** 2 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 37 GLN ** 2 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 154 GLN ** 3 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 153 GLN ** 3 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 173 ASN ** 5 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 117 ASN ** 5 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 37 GLN 6 110 GLN 6 111 GLN ** 6 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 14 ASN ** 8 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 154 GLN ** 9 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 153 GLN ** 9 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 137 ASN a 173 ASN b 16 ASN ** b 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 85 ASN ** c 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 16 ASN ** e 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 154 GLN ** f 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 153 GLN ** f 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 105 GLN ** g 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 173 ASN ** h 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 117 ASN i 110 GLN i 111 GLN i 117 ASN i 173 ASN ** i 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 62 ASN ** j 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 66 GLN ** j 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 111 GLN k 154 GLN ** l 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 62 ASN ** l 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 153 GLN ** l 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 173 ASN ** n 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 37 GLN ** o 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 85 ASN ** o 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 117 ASN ** o 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 66 GLN p 137 ASN ** q 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 154 GLN ** r 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 121 ASN r 153 GLN ** r 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 173 ASN ** s 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 105 GLN ** s 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 173 ASN ** t 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 117 ASN ** t 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 37 GLN u 110 GLN u 111 GLN ** u 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 62 ASN ** v 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 111 GLN w 154 GLN ** x 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 153 GLN ** x 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 173 ASN ** y 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 105 GLN ** y 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 173 ASN ** z 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 117 ASN z 137 ASN ** AA 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AA 85 ASN ** AA 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AA 173 ASN ** AA 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 66 GLN ** AB 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AD 153 GLN ** AD 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AD 173 ASN ** AE 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 107 GLN ** AE 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 173 ASN ** AF 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AG 37 GLN AG 85 ASN ** AG 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AG 117 ASN ** AG 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AG 196 GLN AG 199 GLN AH 66 GLN ** AI 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 37 GLN ** AI 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 154 GLN ** AJ 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AJ 153 GLN ** AJ 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AK 173 ASN ** AL 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AL 117 ASN ** AL 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AM 37 GLN ** AM 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AM 110 GLN AM 111 GLN ** AM 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 14 ASN ** AO 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 154 GLN ** AP 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AP 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AP 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AP 153 GLN ** AP 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AQ 137 ASN AQ 173 ASN AR 16 ASN ** AR 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AS 85 ASN AS 105 GLN ** AS 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AV 153 GLN ** AV 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 135 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6577 moved from start: 0.8303 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.062 139006 Z= 0.331 Angle : 0.797 13.564 186606 Z= 0.435 Chirality : 0.039 0.212 21644 Planarity : 0.006 0.127 24962 Dihedral : 7.413 177.879 19390 Min Nonbonded Distance : 2.050 Molprobity Statistics. All-atom Clashscore : 30.55 Ramachandran Plot: Outliers : 0.15 % Allowed : 1.44 % Favored : 98.41 % Rotamer: Outliers : 0.53 % Allowed : 4.53 % Favored : 94.93 % 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: 2.28 (0.06), residues: 17808 helix: 1.77 (0.04), residues: 16730 sheet: None (None), residues: 0 loop : -2.33 (0.19), residues: 1078 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP G 71 PHE 0.035 0.002 PHE o 197 TYR 0.033 0.003 TYRAS 104 ARG 0.009 0.001 ARG 0 56 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 35616 Ramachandran restraints generated. 17808 Oldfield, 0 Emsley, 17808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 35616 Ramachandran restraints generated. 17808 Oldfield, 0 Emsley, 17808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 5170 residues out of total 14028 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 75 poor density : 5095 time to evaluate : 10.361 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 75 outliers final: 13 residues processed: 5125 average time/residue: 1.2210 time to fit residues: 10765.1450 Evaluate side-chains 3776 residues out of total 14028 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 3763 time to evaluate : 11.449 Switching outliers to nearest non-outliers outliers start: 13 outliers final: 0 residues processed: 13 average time/residue: 1.0447 time to fit residues: 40.7266 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1764 random chunks: chunk 1585 optimal weight: 6.9990 chunk 1206 optimal weight: 6.9990 chunk 832 optimal weight: 7.9990 chunk 177 optimal weight: 5.9990 chunk 765 optimal weight: 4.9990 chunk 1077 optimal weight: 7.9990 chunk 1610 optimal weight: 4.9990 chunk 1705 optimal weight: 5.9990 chunk 841 optimal weight: 3.9990 chunk 1526 optimal weight: 1.9990 chunk 459 optimal weight: 3.9990 overall best weight: 3.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 42 GLN ** D 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 149 ASN ** C 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 66 GLN E 110 GLN E 111 GLN E 137 ASN E 140 GLN ** E 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 154 GLN ** B 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 62 ASN ** B 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 42 GLN ** G 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 121 ASN ** J 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 154 GLN K 196 GLN ** L 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 121 ASN ** L 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 196 GLN O 199 GLN ** P 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 121 ASN ** Q 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 154 GLN Q 196 GLN ** R 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 42 GLN ** S 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 117 ASN ** T 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 66 GLN ** V 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 173 ASN W 195 ASN ** W 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 42 GLN ** Y 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 140 GLN ** Z 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 107 GLN ** 2 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 154 GLN 2 173 ASN 2 195 ASN ** 2 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 173 ASN ** 4 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 149 ASN ** 5 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 149 ASN ** 6 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 121 ASN ** 8 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 154 GLN 8 199 GLN ** 9 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 42 GLN ** a 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 117 ASN b 149 ASN ** b 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 199 GLN ** f 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 62 ASN ** f 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 42 GLN ** g 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 140 GLN h 149 ASN ** h 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 66 GLN i 140 GLN ** j 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 154 GLN ** l 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 62 ASN ** l 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 173 ASN m 42 GLN m 173 ASN ** n 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 121 ASN ** p 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 154 GLN q 195 ASN ** q 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 121 ASN ** r 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 66 GLN ** v 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 121 ASN ** w 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 154 GLN w 195 ASN ** w 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 42 GLN ** y 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 117 ASN ** z 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AA 37 GLN ** AA 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 66 GLN ** AB 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 173 ASN AC 195 ASN ** AC 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 42 GLN ** AF 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AF 140 GLN ** AF 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AG 173 ASN AH 107 GLN ** AH 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 154 GLN AI 173 ASN AI 195 ASN ** AI 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AJ 173 ASN ** AK 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AL 149 ASN ** AL 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AM 140 GLN AM 149 ASN ** AM 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AN 183 GLN ** AO 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 121 ASN ** AO 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 154 GLN AO 199 GLN ** AP 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AP 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AP 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AP 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AQ 42 GLN ** AQ 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AR 149 ASN ** AR 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AT 111 GLN ** AU 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AU 153 GLN AU 199 GLN ** AV 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AV 62 ASN ** AV 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 86 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6597 moved from start: 0.9088 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.079 139006 Z= 0.280 Angle : 0.743 12.277 186606 Z= 0.402 Chirality : 0.037 0.187 21644 Planarity : 0.005 0.092 24962 Dihedral : 7.314 179.660 19390 Min Nonbonded Distance : 2.017 Molprobity Statistics. All-atom Clashscore : 28.15 Ramachandran Plot: Outliers : 0.16 % Allowed : 1.15 % Favored : 98.70 % Rotamer: Outliers : 0.37 % Allowed : 4.42 % Favored : 95.21 % 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: 2.43 (0.06), residues: 17808 helix: 1.85 (0.04), residues: 16716 sheet: None (None), residues: 0 loop : -1.93 (0.18), residues: 1092 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP a 71 PHE 0.042 0.002 PHE s 197 TYR 0.039 0.003 TYR J 104 ARG 0.015 0.001 ARG 1 49 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 35616 Ramachandran restraints generated. 17808 Oldfield, 0 Emsley, 17808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 35616 Ramachandran restraints generated. 17808 Oldfield, 0 Emsley, 17808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 5138 residues out of total 14028 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 52 poor density : 5086 time to evaluate : 11.465 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 52 outliers final: 19 residues processed: 5112 average time/residue: 1.1870 time to fit residues: 10455.0580 Evaluate side-chains 3848 residues out of total 14028 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 19 poor density : 3829 time to evaluate : 11.606 Switching outliers to nearest non-outliers outliers start: 19 outliers final: 0 residues processed: 19 average time/residue: 1.0900 time to fit residues: 54.0919 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1764 random chunks: chunk 1420 optimal weight: 3.9990 chunk 967 optimal weight: 6.9990 chunk 24 optimal weight: 0.8980 chunk 1269 optimal weight: 9.9990 chunk 703 optimal weight: 7.9990 chunk 1455 optimal weight: 7.9990 chunk 1178 optimal weight: 9.9990 chunk 2 optimal weight: 4.9990 chunk 870 optimal weight: 4.9990 chunk 1530 optimal weight: 5.9990 chunk 430 optimal weight: 0.9990 overall best weight: 3.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 140 GLN ** C 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 59 GLN ** E 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 140 GLN E 173 ASN ** F 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 154 GLN ** B 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 31 GLN ** G 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 117 ASN ** H 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 105 GLN ** I 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 196 GLN I 199 GLN J 66 GLN J 107 GLN ** K 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 154 GLN ** K 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 62 ASN ** L 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 173 ASN M 42 GLN ** M 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 45 GLN ** N 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 149 ASN ** N 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 121 ASN Q 154 GLN ** R 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 66 GLN ** V 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 137 ASN ** V 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 121 ASN W 173 ASN ** W 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 31 GLN ** Y 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 117 ASN ** Z 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 154 GLN ** 2 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 173 ASN ** 4 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 107 GLN ** 4 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 173 ASN ** 5 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 173 ASN ** 5 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 105 GLN ** 6 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 137 ASN ** 6 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 196 GLN 6 199 GLN ** 7 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 154 GLN 8 199 GLN ** 9 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 173 ASN ** b 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 66 GLN ** d 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 37 GLN ** i 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 66 GLN ** j 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 154 GLN ** l 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 31 GLN ** m 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 117 ASN ** n 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 105 GLN ** o 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 66 GLN p 107 GLN ** q 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 154 GLN ** q 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 62 ASN ** r 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 42 GLN ** s 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 45 GLN ** t 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 149 ASN ** t 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 121 ASN w 154 GLN w 195 ASN ** x 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 66 GLN ** AB 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 137 ASN ** AC 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 121 ASN AC 173 ASN ** AC 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 31 GLN ** AE 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AF 117 ASN ** AF 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AG 196 GLN ** AI 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 154 GLN ** AI 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AJ 173 ASN ** AK 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AK 107 GLN ** AK 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AK 173 ASN ** AL 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AM 105 GLN ** AM 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 154 GLN AO 199 GLN ** AP 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AP 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AR 117 ASN ** AR 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 70 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6606 moved from start: 0.9614 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.080 139006 Z= 0.255 Angle : 0.740 12.154 186606 Z= 0.401 Chirality : 0.037 0.192 21644 Planarity : 0.004 0.069 24962 Dihedral : 7.246 177.294 19390 Min Nonbonded Distance : 2.073 Molprobity Statistics. All-atom Clashscore : 26.42 Ramachandran Plot: Outliers : 0.16 % Allowed : 1.08 % Favored : 98.76 % Rotamer: Outliers : 0.30 % Allowed : 3.60 % Favored : 96.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.38 (0.06), residues: 17808 helix: 1.82 (0.04), residues: 16800 sheet: None (None), residues: 0 loop : -2.41 (0.16), residues: 1008 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP 3 71 PHE 0.038 0.002 PHEAA 197 TYR 0.023 0.003 TYR 6 104 ARG 0.015 0.001 ARG e 120 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 35616 Ramachandran restraints generated. 17808 Oldfield, 0 Emsley, 17808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 35616 Ramachandran restraints generated. 17808 Oldfield, 0 Emsley, 17808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 5049 residues out of total 14028 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 42 poor density : 5007 time to evaluate : 11.440 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 42 outliers final: 19 residues processed: 5026 average time/residue: 1.1942 time to fit residues: 10335.3053 Evaluate side-chains 3850 residues out of total 14028 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 19 poor density : 3831 time to evaluate : 11.502 Switching outliers to nearest non-outliers outliers start: 19 outliers final: 0 residues processed: 19 average time/residue: 1.0784 time to fit residues: 53.1868 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1764 random chunks: chunk 573 optimal weight: 3.9990 chunk 1535 optimal weight: 2.9990 chunk 337 optimal weight: 7.9990 chunk 1001 optimal weight: 0.9980 chunk 420 optimal weight: 50.0000 chunk 1706 optimal weight: 0.8980 chunk 1416 optimal weight: 9.9990 chunk 790 optimal weight: 0.9990 chunk 141 optimal weight: 7.9990 chunk 564 optimal weight: 7.9990 chunk 896 optimal weight: 3.9990 overall best weight: 1.9786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 173 ASN ** C 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 140 GLN ** C 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 154 GLN ** B 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 173 ASN ** H 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 117 ASN ** I 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 111 GLN ** I 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 196 GLN I 199 GLN J 66 GLN J 196 GLN ** K 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 154 GLN ** K 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 154 GLN ** M 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 45 GLN ** N 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 173 ASN ** O 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 173 ASN ** P 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 140 GLN ** Q 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 42 GLN Q 154 GLN ** Q 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 62 ASN R 154 GLN ** R 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 31 GLN ** S 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 173 ASN T 16 ASN ** T 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 66 GLN ** V 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 137 ASN ** W 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 154 GLN ** Y 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 173 ASN ** 0 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 111 GLN ** 2 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 154 GLN ** 2 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 173 ASN ** 5 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 173 ASN ** 7 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 121 ASN ** 8 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 154 GLN 8 173 ASN 8 199 GLN ** 9 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 173 ASN ** c 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 107 GLN ** f 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 173 ASN ** h 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 173 ASN i 37 GLN ** i 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 66 GLN ** j 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 154 GLN ** l 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 173 ASN ** n 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 117 ASN n 173 ASN ** o 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 66 GLN ** q 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 154 GLN ** q 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 154 GLN ** s 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 45 GLN ** t 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 173 ASN ** u 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 173 ASN u 196 GLN u 199 GLN ** v 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 140 GLN ** w 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 42 GLN w 154 GLN ** w 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 62 ASN x 154 GLN ** x 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 31 GLN ** y 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 173 ASN z 16 ASN ** z 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 66 GLN ** AB 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 137 ASN ** AB 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AD 154 GLN ** AE 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 173 ASN ** AF 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AF 173 ASN ** AG 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 154 GLN ** AI 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AJ 154 GLN ** AK 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AL 173 ASN ** AL 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AM 173 ASN AM 196 GLN AM 199 GLN ** AN 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 121 ASN ** AO 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 154 GLN AO 173 ASN AO 199 GLN ** AP 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AP 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AQ 173 ASN ** AR 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AR 173 ASN AS 111 GLN ** AT 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 79 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6563 moved from start: 0.9966 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.075 139006 Z= 0.228 Angle : 0.739 14.247 186606 Z= 0.400 Chirality : 0.038 0.269 21644 Planarity : 0.004 0.078 24962 Dihedral : 7.182 175.343 19390 Min Nonbonded Distance : 2.026 Molprobity Statistics. All-atom Clashscore : 23.95 Ramachandran Plot: Outliers : 0.16 % Allowed : 1.12 % Favored : 98.72 % Rotamer: Outliers : 0.34 % Allowed : 2.94 % Favored : 96.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.52 (0.06), residues: 17808 helix: 1.95 (0.04), residues: 16632 sheet: None (None), residues: 0 loop : -2.39 (0.15), residues: 1176 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP Y 71 PHE 0.034 0.001 PHE U 197 TYR 0.032 0.003 TYR X 104 ARG 0.015 0.001 ARG d 60 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 35616 Ramachandran restraints generated. 17808 Oldfield, 0 Emsley, 17808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 35616 Ramachandran restraints generated. 17808 Oldfield, 0 Emsley, 17808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4970 residues out of total 14028 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 48 poor density : 4922 time to evaluate : 11.668 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 48 outliers final: 18 residues processed: 4947 average time/residue: 1.2304 time to fit residues: 10484.2737 Evaluate side-chains 3732 residues out of total 14028 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 18 poor density : 3714 time to evaluate : 11.471 Switching outliers to nearest non-outliers outliers start: 18 outliers final: 0 residues processed: 18 average time/residue: 1.0701 time to fit residues: 50.2062 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1764 random chunks: chunk 1645 optimal weight: 0.2980 chunk 192 optimal weight: 0.0040 chunk 972 optimal weight: 7.9990 chunk 1246 optimal weight: 10.0000 chunk 965 optimal weight: 8.9990 chunk 1436 optimal weight: 8.9990 chunk 953 optimal weight: 10.0000 chunk 1700 optimal weight: 10.0000 chunk 1064 optimal weight: 9.9990 chunk 1036 optimal weight: 10.0000 chunk 784 optimal weight: 0.6980 overall best weight: 3.5996 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 137 ASN C 140 GLN ** C 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 173 ASN ** E 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 66 GLN ** F 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 121 ASN ** A 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 154 GLN ** B 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 173 ASN ** H 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 117 ASN ** H 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 66 GLN J 196 GLN ** K 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 154 GLN ** K 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 45 GLN ** N 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 173 ASN O 105 GLN ** O 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 196 GLN ** P 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 154 GLN ** Q 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 173 ASN ** U 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 173 ASN V 66 GLN ** V 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 137 ASN ** V 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 173 ASN 0 105 GLN ** 0 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 111 GLN ** 1 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 121 ASN 2 154 GLN ** 2 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 196 GLN ** 7 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 154 GLN ** 9 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 173 ASN ** b 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 183 GLN ** c 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 117 ASN e 121 ASN ** e 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 173 ASN ** h 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 173 ASN ** i 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 66 GLN i 105 GLN ** i 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 173 ASN j 66 GLN ** j 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 137 ASN ** k 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 117 ASN ** k 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 154 GLN ** l 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 117 ASN ** n 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 173 ASN ** o 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 66 GLN ** q 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 154 GLN ** r 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 45 GLN ** t 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 173 ASN ** u 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 105 GLN ** u 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 196 GLN ** v 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 154 GLN ** x 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 173 ASN ** AA 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AA 173 ASN AB 66 GLN ** AB 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 137 ASN ** AB 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AF 173 ASN AG 105 GLN ** AG 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AG 173 ASN ** AH 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 121 ASN AI 154 GLN ** AI 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AL 173 ASN ** AM 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AM 196 GLN ** AN 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 154 GLN ** AP 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AP 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AP 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AQ 173 ASN ** AR 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AR 183 GLN ** AS 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AT 45 GLN ** AT 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AV 173 ASN Total number of N/Q/H flips: 65 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6649 moved from start: 1.0440 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.071 139006 Z= 0.275 Angle : 0.776 15.964 186606 Z= 0.428 Chirality : 0.040 0.376 21644 Planarity : 0.005 0.136 24962 Dihedral : 7.247 174.915 19390 Min Nonbonded Distance : 2.032 Molprobity Statistics. All-atom Clashscore : 29.30 Ramachandran Plot: Outliers : 0.16 % Allowed : 1.36 % Favored : 98.48 % Rotamer: Outliers : 0.04 % Allowed : 2.67 % Favored : 97.29 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % 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: 2.02 (0.06), residues: 17808 helix: 1.65 (0.04), residues: 16492 sheet: None (None), residues: 0 loop : -2.42 (0.13), residues: 1316 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP r 71 PHE 0.041 0.001 PHE O 197 TYR 0.045 0.003 TYR I 104 ARG 0.014 0.001 ARG p 60 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 35616 Ramachandran restraints generated. 17808 Oldfield, 0 Emsley, 17808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 35616 Ramachandran restraints generated. 17808 Oldfield, 0 Emsley, 17808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4770 residues out of total 14028 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 4765 time to evaluate : 11.795 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 5 outliers final: 4 residues processed: 4766 average time/residue: 1.2323 time to fit residues: 10123.4231 Evaluate side-chains 3642 residues out of total 14028 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 3638 time to evaluate : 11.601 Switching outliers to nearest non-outliers outliers start: 4 outliers final: 0 residues processed: 4 average time/residue: 1.0680 time to fit residues: 23.7953 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1764 random chunks: chunk 1051 optimal weight: 9.9990 chunk 678 optimal weight: 0.9990 chunk 1015 optimal weight: 3.9990 chunk 512 optimal weight: 4.9990 chunk 334 optimal weight: 0.9990 chunk 329 optimal weight: 4.9990 chunk 1080 optimal weight: 5.9990 chunk 1158 optimal weight: 0.9990 chunk 840 optimal weight: 7.9990 chunk 158 optimal weight: 0.9980 chunk 1336 optimal weight: 9.9990 overall best weight: 1.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 66 GLN ** F 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 154 GLN ** B 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 117 ASN ** H 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 173 ASN ** J 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 66 GLN ** K 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 121 ASN K 154 GLN ** L 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 154 GLN M 173 ASN ** N 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 196 GLN ** Q 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 154 GLN ** R 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 137 ASN ** T 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 137 ASN ** V 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 121 ASN ** W 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 173 ASN ** X 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 117 ASN ** Z 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 111 GLN ** 1 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 42 GLN ** 2 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 154 GLN ** 3 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 42 GLN ** 8 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 154 GLN ** 9 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 173 ASN ** a 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 173 ASN ** b 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 45 GLN ** e 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 173 ASN ** h 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 66 GLN ** j 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 117 ASN ** k 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 154 GLN k 173 ASN ** l 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 117 ASN ** n 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 105 GLN ** o 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 173 ASN ** p 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 66 GLN ** p 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 121 ASN q 154 GLN q 173 ASN ** r 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 154 GLN ** t 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 154 GLN ** w 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 137 ASN ** z 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 45 GLN ** z 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AA 173 ASN ** AB 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 137 ASN ** AB 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 121 ASN ** AC 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 173 ASN ** AD 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AF 117 ASN ** AF 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 42 GLN ** AI 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 154 GLN ** AJ 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AL 45 GLN ** AL 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 154 GLN ** AP 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AP 62 ASN ** AP 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AQ 173 ASN ** AR 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AR 117 ASN ** AR 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 52 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6571 moved from start: 1.0668 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.069 139006 Z= 0.237 Angle : 0.801 16.175 186606 Z= 0.438 Chirality : 0.041 0.281 21644 Planarity : 0.004 0.219 24962 Dihedral : 7.130 173.570 19390 Min Nonbonded Distance : 1.995 Molprobity Statistics. All-atom Clashscore : 24.15 Ramachandran Plot: Outliers : 0.16 % Allowed : 1.31 % Favored : 98.53 % Rotamer: Outliers : 0.02 % Allowed : 2.02 % Favored : 97.95 % 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: 2.07 (0.06), residues: 17808 helix: 1.66 (0.04), residues: 16590 sheet: None (None), residues: 0 loop : -2.39 (0.14), residues: 1218 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP y 71 PHE 0.047 0.002 PHE U 197 TYR 0.032 0.003 TYRAS 104 ARG 0.023 0.001 ARG F 49 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 35616 Ramachandran restraints generated. 17808 Oldfield, 0 Emsley, 17808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 35616 Ramachandran restraints generated. 17808 Oldfield, 0 Emsley, 17808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4814 residues out of total 14028 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 4811 time to evaluate : 11.662 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 3 outliers final: 0 residues processed: 4814 average time/residue: 1.2443 time to fit residues: 10310.9016 Evaluate side-chains 3668 residues out of total 14028 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 3668 time to evaluate : 11.504 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 15.1694 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1764 random chunks: chunk 1546 optimal weight: 0.9990 chunk 1628 optimal weight: 3.9990 chunk 1486 optimal weight: 20.0000 chunk 1584 optimal weight: 2.9990 chunk 953 optimal weight: 8.9990 chunk 690 optimal weight: 7.9990 chunk 1244 optimal weight: 3.9990 chunk 486 optimal weight: 0.6980 chunk 1431 optimal weight: 0.9980 chunk 1498 optimal weight: 7.9990 chunk 1578 optimal weight: 5.9990 overall best weight: 1.9386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 66 GLN ** F 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 154 GLN ** B 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 117 ASN ** H 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 107 GLN ** J 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 149 ASN ** K 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 154 GLN ** K 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 154 GLN ** M 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 154 GLN ** R 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 117 ASN ** R 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 183 GLN ** S 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 173 ASN ** V 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 137 ASN ** V 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 117 ASN ** Z 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 173 ASN ** 1 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 107 GLN ** 1 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 121 ASN ** 2 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 154 GLN ** 3 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 154 GLN ** 9 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 117 ASN ** 9 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 183 GLN ** d 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 31 GLN ** f 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 117 ASN k 154 GLN k 173 ASN ** l 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 173 ASN ** n 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 117 ASN ** n 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 117 ASN ** q 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 154 GLN ** r 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 154 GLN ** s 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 154 GLN ** w 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 117 ASN ** x 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 183 GLN ** y 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 66 GLN ** AB 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 137 ASN ** AB 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AF 117 ASN ** AF 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AH 117 ASN ** AH 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 121 ASN ** AI 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 154 GLN ** AJ 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AL 154 GLN ** AL 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AM 121 ASN ** AN 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 121 ASN AO 154 GLN ** AP 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AP 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AP 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AR 117 ASN ** AR 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AR 183 GLN ** AS 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AS 153 GLN ** AT 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AU 121 ASN ** AV 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 46 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6586 moved from start: 1.0934 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.072 139006 Z= 0.255 Angle : 0.837 15.185 186606 Z= 0.464 Chirality : 0.043 0.254 21644 Planarity : 0.005 0.160 24962 Dihedral : 7.098 173.275 19390 Min Nonbonded Distance : 1.955 Molprobity Statistics. All-atom Clashscore : 26.34 Ramachandran Plot: Outliers : 0.11 % Allowed : 1.49 % Favored : 98.41 % Rotamer: Outliers : 0.02 % Allowed : 0.98 % Favored : 99.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.89 (0.06), residues: 17808 helix: 1.54 (0.04), residues: 16618 sheet: None (None), residues: 0 loop : -2.42 (0.14), residues: 1190 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRPAE 71 PHE 0.036 0.001 PHE K 168 TYR 0.043 0.003 TYR 1 104 ARG 0.024 0.001 ARG V 60 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 35616 Ramachandran restraints generated. 17808 Oldfield, 0 Emsley, 17808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 35616 Ramachandran restraints generated. 17808 Oldfield, 0 Emsley, 17808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4698 residues out of total 14028 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 4695 time to evaluate : 11.586 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 3 outliers final: 0 residues processed: 4697 average time/residue: 1.2354 time to fit residues: 10021.5733 Evaluate side-chains 3578 residues out of total 14028 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 3578 time to evaluate : 10.465 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 15.1390 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1764 random chunks: chunk 1040 optimal weight: 0.8980 chunk 1675 optimal weight: 1.9990 chunk 1022 optimal weight: 2.9990 chunk 794 optimal weight: 3.9990 chunk 1164 optimal weight: 8.9990 chunk 1757 optimal weight: 0.9990 chunk 1617 optimal weight: 0.0470 chunk 1399 optimal weight: 5.9990 chunk 145 optimal weight: 5.9990 chunk 1080 optimal weight: 8.9990 chunk 858 optimal weight: 2.9990 overall best weight: 1.3884 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 173 ASN ** E 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 66 GLN ** F 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 121 ASN ** A 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 154 GLN ** A 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 117 ASN ** H 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 154 GLN ** L 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 154 GLN ** M 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 173 ASN ** N 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 154 GLN ** R 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 16 ASN ** T 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 173 ASN ** V 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 137 ASN ** V 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 173 ASN ** Z 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 117 ASN ** Z 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 173 ASN 1 117 ASN ** 1 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 196 GLN ** 2 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 154 GLN 2 173 ASN ** 3 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 154 GLN ** 9 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 117 ASN ** b 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 137 ASN ** e 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 153 GLN ** e 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 31 GLN ** g 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 117 ASN k 154 GLN ** l 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 173 ASN n 117 ASN ** n 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 154 GLN ** r 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 154 GLN ** t 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 154 GLN ** x 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 16 ASN ** z 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 173 ASN ** AA 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 66 GLN ** AB 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 137 ASN ** AB 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AF 117 ASN ** AF 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AH 196 GLN ** AI 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 154 GLN AI 173 ASN ** AJ 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AM 121 ASN ** AN 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 154 GLN ** AP 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AP 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AP 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AR 117 ASN ** AR 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AS 111 GLN ** AT 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AT 117 ASN ** AU 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 44 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6560 moved from start: 1.1144 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.085 139006 Z= 0.257 Angle : 0.875 16.686 186606 Z= 0.485 Chirality : 0.044 0.335 21644 Planarity : 0.005 0.152 24962 Dihedral : 7.043 173.010 19390 Min Nonbonded Distance : 1.991 Molprobity Statistics. All-atom Clashscore : 25.19 Ramachandran Plot: Outliers : 0.08 % Allowed : 1.56 % Favored : 98.37 % Rotamer: Outliers : 0.01 % Allowed : 0.61 % Favored : 99.37 % 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: 1.76 (0.06), residues: 17808 helix: 1.43 (0.04), residues: 16674 sheet: None (None), residues: 0 loop : -2.23 (0.15), residues: 1134 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP 7 71 PHE 0.038 0.002 PHE s 168 TYR 0.033 0.003 TYR o 104 ARG 0.022 0.001 ARG F 49 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 35616 Ramachandran restraints generated. 17808 Oldfield, 0 Emsley, 17808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 35616 Ramachandran restraints generated. 17808 Oldfield, 0 Emsley, 17808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4674 residues out of total 14028 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 4672 time to evaluate : 11.587 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 2 outliers final: 0 residues processed: 4674 average time/residue: 1.2296 time to fit residues: 9926.8918 Evaluate side-chains 3630 residues out of total 14028 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 3630 time to evaluate : 11.646 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 15.7249 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1764 random chunks: chunk 1111 optimal weight: 7.9990 chunk 1490 optimal weight: 20.0000 chunk 428 optimal weight: 0.6980 chunk 1290 optimal weight: 9.9990 chunk 206 optimal weight: 9.9990 chunk 388 optimal weight: 2.9990 chunk 1401 optimal weight: 6.9990 chunk 586 optimal weight: 7.9990 chunk 1439 optimal weight: 0.7980 chunk 177 optimal weight: 2.9990 chunk 258 optimal weight: 2.9990 overall best weight: 2.0986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 149 ASN ** F 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 117 ASN ** A 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 154 GLN ** A 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 137 ASN ** G 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 117 ASN ** H 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 107 GLN ** J 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 121 ASN ** K 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 154 GLN ** L 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 154 GLN ** Q 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 111 GLN ** V 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 137 ASN ** V 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 117 ASN ** Z 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 111 GLN 0 173 ASN ** 1 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 121 ASN 2 154 GLN ** 3 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 173 ASN ** 5 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 196 GLN ** 8 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 154 GLN ** 9 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 117 ASN ** b 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 117 ASN ** e 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 154 GLN ** e 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 196 GLN ** f 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 117 ASN k 154 GLN k 196 GLN ** l 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 173 ASN ** n 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 117 ASN ** n 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 154 GLN ** q 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 154 GLN ** t 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 154 GLN ** w 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AA 111 GLN ** AA 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 66 GLN ** AB 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 137 ASN ** AB 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 173 ASN AF 117 ASN ** AF 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 154 GLN ** AJ 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AK 173 ASN ** AL 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AL 117 ASN ** AL 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AM 121 ASN ** AN 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AN 196 GLN ** AO 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 111 GLN AO 154 GLN ** AP 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AP 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AP 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AR 173 ASN ** AS 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AT 117 ASN ** AU 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AU 196 GLN ** AV 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 46 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3464 r_free = 0.3464 target = 0.081453 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3080 r_free = 0.3080 target = 0.059153 restraints weight = 583846.513| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 24)----------------| | r_work = 0.3119 r_free = 0.3119 target = 0.060682 restraints weight = 424773.467| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3152 r_free = 0.3152 target = 0.062051 restraints weight = 323845.574| |-----------------------------------------------------------------------------| r_work (final): 0.3109 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8188 moved from start: 1.1327 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.070 139006 Z= 0.263 Angle : 0.878 15.001 186606 Z= 0.490 Chirality : 0.044 0.345 21644 Planarity : 0.005 0.130 24962 Dihedral : 7.006 175.782 19390 Min Nonbonded Distance : 1.989 Molprobity Statistics. All-atom Clashscore : 27.22 Ramachandran Plot: Outliers : 0.08 % Allowed : 1.62 % Favored : 98.30 % Rotamer: Outliers : 0.01 % Allowed : 0.81 % Favored : 99.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.59 (0.06), residues: 17808 helix: 1.32 (0.04), residues: 16674 sheet: None (None), residues: 0 loop : -2.30 (0.14), residues: 1134 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP t 71 PHE 0.040 0.002 PHE M 168 TYR 0.047 0.003 TYR 3 104 ARG 0.021 0.001 ARG F 49 =============================================================================== Job complete usr+sys time: 121533.53 seconds wall clock time: 2073 minutes 19.06 seconds (124399.06 seconds total)