Starting phenix.real_space_refine on Sat Feb 17 12:12:55 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7bgl_12183/02_2024/7bgl_12183_trim_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7bgl_12183/02_2024/7bgl_12183.map Found restraint, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7bgl_12183/02_2024/7bgl_12183_trim_ligands.cif Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.2 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { restraint_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7bgl_12183/02_2024/7bgl_12183_trim_ligands.cif" default_restraint = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7bgl_12183/02_2024/7bgl_12183_trim_ligands.cif" real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7bgl_12183/02_2024/7bgl_12183.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7bgl_12183/02_2024/7bgl_12183.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7bgl_12183/02_2024/7bgl_12183_trim_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7bgl_12183/02_2024/7bgl_12183_trim_updated.pdb" } resolution = 2.2 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.003 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 52 5.49 5 S 598 5.16 5 C 74932 2.51 5 N 20982 2.21 5 O 23920 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 67": "OE1" <-> "OE2" Residue "A ASP 99": "OD1" <-> "OD2" Residue "A ASP 123": "OD1" <-> "OD2" Residue "A GLU 125": "OE1" <-> "OE2" Residue "A ASP 153": "OD1" <-> "OD2" Residue "A PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 20": "OE1" <-> "OE2" Residue "a GLU 174": "OE1" <-> "OE2" Residue "a ASP 191": "OD1" <-> "OD2" Residue "a PHE 235": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 20": "OE1" <-> "OE2" Residue "b GLU 174": "OE1" <-> "OE2" Residue "b ASP 191": "OD1" <-> "OD2" Residue "b PHE 235": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c GLU 20": "OE1" <-> "OE2" Residue "c GLU 174": "OE1" <-> "OE2" Residue "c ASP 191": "OD1" <-> "OD2" Residue "c PHE 235": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d GLU 20": "OE1" <-> "OE2" Residue "d GLU 174": "OE1" <-> "OE2" Residue "d ASP 191": "OD1" <-> "OD2" Residue "d PHE 235": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 20": "OE1" <-> "OE2" Residue "e GLU 174": "OE1" <-> "OE2" Residue "e ASP 191": "OD1" <-> "OD2" Residue "e PHE 235": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f GLU 20": "OE1" <-> "OE2" Residue "f GLU 174": "OE1" <-> "OE2" Residue "f ASP 191": "OD1" <-> "OD2" Residue "f PHE 235": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 20": "OE1" <-> "OE2" Residue "g GLU 174": "OE1" <-> "OE2" Residue "g ASP 191": "OD1" <-> "OD2" Residue "g PHE 235": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 20": "OE1" <-> "OE2" Residue "h GLU 174": "OE1" <-> "OE2" Residue "h ASP 191": "OD1" <-> "OD2" Residue "h PHE 235": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 20": "OE1" <-> "OE2" Residue "i GLU 174": "OE1" <-> "OE2" Residue "i ASP 191": "OD1" <-> "OD2" Residue "i PHE 235": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 20": "OE1" <-> "OE2" Residue "j GLU 174": "OE1" <-> "OE2" Residue "j ASP 191": "OD1" <-> "OD2" Residue "j PHE 235": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k GLU 20": "OE1" <-> "OE2" Residue "k GLU 174": "OE1" <-> "OE2" Residue "k ASP 191": "OD1" <-> "OD2" Residue "k PHE 235": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l GLU 20": "OE1" <-> "OE2" Residue "l GLU 174": "OE1" <-> "OE2" Residue "l ASP 191": "OD1" <-> "OD2" Residue "l PHE 235": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 20": "OE1" <-> "OE2" Residue "m GLU 174": "OE1" <-> "OE2" Residue "m ASP 191": "OD1" <-> "OD2" Residue "m PHE 235": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n GLU 20": "OE1" <-> "OE2" Residue "n GLU 174": "OE1" <-> "OE2" Residue "n ASP 191": "OD1" <-> "OD2" Residue "n PHE 235": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 20": "OE1" <-> "OE2" Residue "o GLU 174": "OE1" <-> "OE2" Residue "o ASP 191": "OD1" <-> "OD2" Residue "o PHE 235": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p GLU 20": "OE1" <-> "OE2" Residue "p GLU 174": "OE1" <-> "OE2" Residue "p ASP 191": "OD1" <-> "OD2" Residue "p PHE 235": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 20": "OE1" <-> "OE2" Residue "q GLU 174": "OE1" <-> "OE2" Residue "q ASP 191": "OD1" <-> "OD2" Residue "q PHE 235": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r GLU 20": "OE1" <-> "OE2" Residue "r GLU 174": "OE1" <-> "OE2" Residue "r ASP 191": "OD1" <-> "OD2" Residue "r PHE 235": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s GLU 20": "OE1" <-> "OE2" Residue "s GLU 174": "OE1" <-> "OE2" Residue "s ASP 191": "OD1" <-> "OD2" Residue "s PHE 235": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t GLU 20": "OE1" <-> "OE2" Residue "t GLU 174": "OE1" <-> "OE2" Residue "t ASP 191": "OD1" <-> "OD2" Residue "t PHE 235": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u GLU 20": "OE1" <-> "OE2" Residue "u GLU 174": "OE1" <-> "OE2" Residue "u ASP 191": "OD1" <-> "OD2" Residue "u PHE 235": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v GLU 20": "OE1" <-> "OE2" Residue "v GLU 174": "OE1" <-> "OE2" Residue "v ASP 191": "OD1" <-> "OD2" Residue "v PHE 235": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w GLU 20": "OE1" <-> "OE2" Residue "w GLU 174": "OE1" <-> "OE2" Residue "w ASP 191": "OD1" <-> "OD2" Residue "w PHE 235": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x GLU 20": "OE1" <-> "OE2" Residue "x GLU 174": "OE1" <-> "OE2" Residue "x ASP 191": "OD1" <-> "OD2" Residue "x PHE 235": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y GLU 20": "OE1" <-> "OE2" Residue "y GLU 174": "OE1" <-> "OE2" Residue "y ASP 191": "OD1" <-> "OD2" Residue "y PHE 235": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z GLU 20": "OE1" <-> "OE2" Residue "z GLU 174": "OE1" <-> "OE2" Residue "z ASP 191": "OD1" <-> "OD2" Residue "z PHE 235": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 67": "OE1" <-> "OE2" Residue "B ASP 99": "OD1" <-> "OD2" Residue "B ASP 123": "OD1" <-> "OD2" Residue "B GLU 125": "OE1" <-> "OE2" Residue "B ASP 153": "OD1" <-> "OD2" Residue "B PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 67": "OE1" <-> "OE2" Residue "C ASP 99": "OD1" <-> "OD2" Residue "C ASP 123": "OD1" <-> "OD2" Residue "C GLU 125": "OE1" <-> "OE2" Residue "C ASP 153": "OD1" <-> "OD2" Residue "C PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 67": "OE1" <-> "OE2" Residue "D ASP 99": "OD1" <-> "OD2" Residue "D ASP 123": "OD1" <-> "OD2" Residue "D GLU 125": "OE1" <-> "OE2" Residue "D ASP 153": "OD1" <-> "OD2" Residue "D PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 67": "OE1" <-> "OE2" Residue "E ASP 99": "OD1" <-> "OD2" Residue "E ASP 123": "OD1" <-> "OD2" Residue "E GLU 125": "OE1" <-> "OE2" Residue "E ASP 153": "OD1" <-> "OD2" Residue "E PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 67": "OE1" <-> "OE2" Residue "F ASP 99": "OD1" <-> "OD2" Residue "F ASP 123": "OD1" <-> "OD2" Residue "F GLU 125": "OE1" <-> "OE2" Residue "F ASP 153": "OD1" <-> "OD2" Residue "F PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 67": "OE1" <-> "OE2" Residue "G ASP 99": "OD1" <-> "OD2" Residue "G ASP 123": "OD1" <-> "OD2" Residue "G GLU 125": "OE1" <-> "OE2" Residue "G ASP 153": "OD1" <-> "OD2" Residue "G PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 67": "OE1" <-> "OE2" Residue "H ASP 99": "OD1" <-> "OD2" Residue "H ASP 123": "OD1" <-> "OD2" Residue "H GLU 125": "OE1" <-> "OE2" Residue "H ASP 153": "OD1" <-> "OD2" Residue "H PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 67": "OE1" <-> "OE2" Residue "I ASP 99": "OD1" <-> "OD2" Residue "I ASP 123": "OD1" <-> "OD2" Residue "I GLU 125": "OE1" <-> "OE2" Residue "I ASP 153": "OD1" <-> "OD2" Residue "I PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 67": "OE1" <-> "OE2" Residue "J ASP 99": "OD1" <-> "OD2" Residue "J ASP 123": "OD1" <-> "OD2" Residue "J GLU 125": "OE1" <-> "OE2" Residue "J ASP 153": "OD1" <-> "OD2" Residue "J PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 67": "OE1" <-> "OE2" Residue "K ASP 99": "OD1" <-> "OD2" Residue "K ASP 123": "OD1" <-> "OD2" Residue "K GLU 125": "OE1" <-> "OE2" Residue "K ASP 153": "OD1" <-> "OD2" Residue "K PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 67": "OE1" <-> "OE2" Residue "L ASP 99": "OD1" <-> "OD2" Residue "L ASP 123": "OD1" <-> "OD2" Residue "L GLU 125": "OE1" <-> "OE2" Residue "L ASP 153": "OD1" <-> "OD2" Residue "L PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 67": "OE1" <-> "OE2" Residue "M ASP 99": "OD1" <-> "OD2" Residue "M ASP 123": "OD1" <-> "OD2" Residue "M GLU 125": "OE1" <-> "OE2" Residue "M ASP 153": "OD1" <-> "OD2" Residue "M PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 67": "OE1" <-> "OE2" Residue "N ASP 99": "OD1" <-> "OD2" Residue "N ASP 123": "OD1" <-> "OD2" Residue "N GLU 125": "OE1" <-> "OE2" Residue "N ASP 153": "OD1" <-> "OD2" Residue "N PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 67": "OE1" <-> "OE2" Residue "O ASP 99": "OD1" <-> "OD2" Residue "O ASP 123": "OD1" <-> "OD2" Residue "O GLU 125": "OE1" <-> "OE2" Residue "O ASP 153": "OD1" <-> "OD2" Residue "O PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 67": "OE1" <-> "OE2" Residue "P ASP 99": "OD1" <-> "OD2" Residue "P ASP 123": "OD1" <-> "OD2" Residue "P GLU 125": "OE1" <-> "OE2" Residue "P ASP 153": "OD1" <-> "OD2" Residue "P PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 67": "OE1" <-> "OE2" Residue "Q ASP 99": "OD1" <-> "OD2" Residue "Q ASP 123": "OD1" <-> "OD2" Residue "Q GLU 125": "OE1" <-> "OE2" Residue "Q ASP 153": "OD1" <-> "OD2" Residue "Q PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 67": "OE1" <-> "OE2" Residue "R ASP 99": "OD1" <-> "OD2" Residue "R ASP 123": "OD1" <-> "OD2" Residue "R GLU 125": "OE1" <-> "OE2" Residue "R ASP 153": "OD1" <-> "OD2" Residue "R PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 67": "OE1" <-> "OE2" Residue "S ASP 99": "OD1" <-> "OD2" Residue "S ASP 123": "OD1" <-> "OD2" Residue "S GLU 125": "OE1" <-> "OE2" Residue "S ASP 153": "OD1" <-> "OD2" Residue "S PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 67": "OE1" <-> "OE2" Residue "T ASP 99": "OD1" <-> "OD2" Residue "T ASP 123": "OD1" <-> "OD2" Residue "T GLU 125": "OE1" <-> "OE2" Residue "T ASP 153": "OD1" <-> "OD2" Residue "T PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 67": "OE1" <-> "OE2" Residue "U ASP 99": "OD1" <-> "OD2" Residue "U ASP 123": "OD1" <-> "OD2" Residue "U GLU 125": "OE1" <-> "OE2" Residue "U ASP 153": "OD1" <-> "OD2" Residue "U PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 67": "OE1" <-> "OE2" Residue "V ASP 99": "OD1" <-> "OD2" Residue "V ASP 123": "OD1" <-> "OD2" Residue "V GLU 125": "OE1" <-> "OE2" Residue "V ASP 153": "OD1" <-> "OD2" Residue "V PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 67": "OE1" <-> "OE2" Residue "W ASP 99": "OD1" <-> "OD2" Residue "W ASP 123": "OD1" <-> "OD2" Residue "W GLU 125": "OE1" <-> "OE2" Residue "W ASP 153": "OD1" <-> "OD2" Residue "W PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 67": "OE1" <-> "OE2" Residue "X ASP 99": "OD1" <-> "OD2" Residue "X ASP 123": "OD1" <-> "OD2" Residue "X GLU 125": "OE1" <-> "OE2" Residue "X ASP 153": "OD1" <-> "OD2" Residue "X PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y GLU 67": "OE1" <-> "OE2" Residue "Y ASP 99": "OD1" <-> "OD2" Residue "Y ASP 123": "OD1" <-> "OD2" Residue "Y GLU 125": "OE1" <-> "OE2" Residue "Y ASP 153": "OD1" <-> "OD2" Residue "Y PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 67": "OE1" <-> "OE2" Residue "Z ASP 99": "OD1" <-> "OD2" Residue "Z ASP 123": "OD1" <-> "OD2" Residue "Z GLU 125": "OE1" <-> "OE2" Residue "Z ASP 153": "OD1" <-> "OD2" Residue "Z PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.22s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 120484 Number of models: 1 Model: "" Number of chains: 104 Chain: "A" Number of atoms: 1581 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1581 Classifications: {'peptide': 211} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "a" Number of atoms: 2251 Number of conformers: 1 Conformer: "" Number of residues, atoms: 306, 2251 Classifications: {'peptide': 306} Modifications used: {'COO': 1} Incomplete info: {'backbone_only': 1} Link IDs: {'PTRANS': 9, 'TRANS': 296} Chain breaks: 2 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "1" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 647 Classifications: {'peptide': 84} Link IDs: {'PTRANS': 3, 'TRANS': 80} Chain: "b" Number of atoms: 2251 Number of conformers: 1 Conformer: "" Number of residues, atoms: 306, 2251 Classifications: {'peptide': 306} Modifications used: {'COO': 1} Incomplete info: {'backbone_only': 1} Link IDs: {'PTRANS': 9, 'TRANS': 296} Chain breaks: 2 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "c" Number of atoms: 2251 Number of conformers: 1 Conformer: "" Number of residues, atoms: 306, 2251 Classifications: {'peptide': 306} Modifications used: {'COO': 1} Incomplete info: {'backbone_only': 1} Link IDs: {'PTRANS': 9, 'TRANS': 296} Chain breaks: 2 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "d" Number of atoms: 2251 Number of conformers: 1 Conformer: "" Number of residues, atoms: 306, 2251 Classifications: {'peptide': 306} Modifications used: {'COO': 1} Incomplete info: {'backbone_only': 1} Link IDs: {'PTRANS': 9, 'TRANS': 296} Chain breaks: 2 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "e" Number of atoms: 2251 Number of conformers: 1 Conformer: "" Number of residues, atoms: 306, 2251 Classifications: {'peptide': 306} Modifications used: {'COO': 1} Incomplete info: {'backbone_only': 1} Link IDs: {'PTRANS': 9, 'TRANS': 296} Chain breaks: 2 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "f" Number of atoms: 2251 Number of conformers: 1 Conformer: "" Number of residues, atoms: 306, 2251 Classifications: {'peptide': 306} Modifications used: {'COO': 1} Incomplete info: {'backbone_only': 1} Link IDs: {'PTRANS': 9, 'TRANS': 296} Chain breaks: 2 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "g" Number of atoms: 2251 Number of conformers: 1 Conformer: "" Number of residues, atoms: 306, 2251 Classifications: {'peptide': 306} Modifications used: {'COO': 1} Incomplete info: {'backbone_only': 1} Link IDs: {'PTRANS': 9, 'TRANS': 296} Chain breaks: 2 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "h" Number of atoms: 2251 Number of conformers: 1 Conformer: "" Number of residues, atoms: 306, 2251 Classifications: {'peptide': 306} Modifications used: {'COO': 1} Incomplete info: {'backbone_only': 1} Link IDs: {'PTRANS': 9, 'TRANS': 296} Chain breaks: 2 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "i" Number of atoms: 2251 Number of conformers: 1 Conformer: "" Number of residues, atoms: 306, 2251 Classifications: {'peptide': 306} Modifications used: {'COO': 1} Incomplete info: {'backbone_only': 1} Link IDs: {'PTRANS': 9, 'TRANS': 296} Chain breaks: 2 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "j" Number of atoms: 2251 Number of conformers: 1 Conformer: "" Number of residues, atoms: 306, 2251 Classifications: {'peptide': 306} Modifications used: {'COO': 1} Incomplete info: {'backbone_only': 1} Link IDs: {'PTRANS': 9, 'TRANS': 296} Chain breaks: 2 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "k" Number of atoms: 2251 Number of conformers: 1 Conformer: "" Number of residues, atoms: 306, 2251 Classifications: {'peptide': 306} Modifications used: {'COO': 1} Incomplete info: {'backbone_only': 1} Link IDs: {'PTRANS': 9, 'TRANS': 296} Chain breaks: 2 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "l" Number of atoms: 2251 Number of conformers: 1 Conformer: "" Number of residues, atoms: 306, 2251 Classifications: {'peptide': 306} Modifications used: {'COO': 1} Incomplete info: {'backbone_only': 1} Link IDs: {'PTRANS': 9, 'TRANS': 296} Chain breaks: 2 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "m" Number of atoms: 2251 Number of conformers: 1 Conformer: "" Number of residues, atoms: 306, 2251 Classifications: {'peptide': 306} Modifications used: {'COO': 1} Incomplete info: {'backbone_only': 1} Link IDs: {'PTRANS': 9, 'TRANS': 296} Chain breaks: 2 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "n" Number of atoms: 2251 Number of conformers: 1 Conformer: "" Number of residues, atoms: 306, 2251 Classifications: {'peptide': 306} Modifications used: {'COO': 1} Incomplete info: {'backbone_only': 1} Link IDs: {'PTRANS': 9, 'TRANS': 296} Chain breaks: 2 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "o" Number of atoms: 2251 Number of conformers: 1 Conformer: "" Number of residues, atoms: 306, 2251 Classifications: {'peptide': 306} Modifications used: {'COO': 1} Incomplete info: {'backbone_only': 1} Link IDs: {'PTRANS': 9, 'TRANS': 296} Chain breaks: 2 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "p" Number of atoms: 2251 Number of conformers: 1 Conformer: "" Number of residues, atoms: 306, 2251 Classifications: {'peptide': 306} Modifications used: {'COO': 1} Incomplete info: {'backbone_only': 1} Link IDs: {'PTRANS': 9, 'TRANS': 296} Chain breaks: 2 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "q" Number of atoms: 2251 Number of conformers: 1 Conformer: "" Number of residues, atoms: 306, 2251 Classifications: {'peptide': 306} Modifications used: {'COO': 1} Incomplete info: {'backbone_only': 1} Link IDs: {'PTRANS': 9, 'TRANS': 296} Chain breaks: 2 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "r" Number of atoms: 2251 Number of conformers: 1 Conformer: "" Number of residues, atoms: 306, 2251 Classifications: {'peptide': 306} Modifications used: {'COO': 1} Incomplete info: {'backbone_only': 1} Link IDs: {'PTRANS': 9, 'TRANS': 296} Chain breaks: 2 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "s" Number of atoms: 2251 Number of conformers: 1 Conformer: "" Number of residues, atoms: 306, 2251 Classifications: {'peptide': 306} Modifications used: {'COO': 1} Incomplete info: {'backbone_only': 1} Link IDs: {'PTRANS': 9, 'TRANS': 296} Chain breaks: 2 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "t" Number of atoms: 2251 Number of conformers: 1 Conformer: "" Number of residues, atoms: 306, 2251 Classifications: {'peptide': 306} Modifications used: {'COO': 1} Incomplete info: {'backbone_only': 1} Link IDs: {'PTRANS': 9, 'TRANS': 296} Chain breaks: 2 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "u" Number of atoms: 2251 Number of conformers: 1 Conformer: "" Number of residues, atoms: 306, 2251 Classifications: {'peptide': 306} Modifications used: {'COO': 1} Incomplete info: {'backbone_only': 1} Link IDs: {'PTRANS': 9, 'TRANS': 296} Chain breaks: 2 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "v" Number of atoms: 2251 Number of conformers: 1 Conformer: "" Number of residues, atoms: 306, 2251 Classifications: {'peptide': 306} Modifications used: {'COO': 1} Incomplete info: {'backbone_only': 1} Link IDs: {'PTRANS': 9, 'TRANS': 296} Chain breaks: 2 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "w" Number of atoms: 2251 Number of conformers: 1 Conformer: "" Number of residues, atoms: 306, 2251 Classifications: {'peptide': 306} Modifications used: {'COO': 1} Incomplete info: {'backbone_only': 1} Link IDs: {'PTRANS': 9, 'TRANS': 296} Chain breaks: 2 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "x" Number of atoms: 2251 Number of conformers: 1 Conformer: "" Number of residues, atoms: 306, 2251 Classifications: {'peptide': 306} Modifications used: {'COO': 1} Incomplete info: {'backbone_only': 1} Link IDs: {'PTRANS': 9, 'TRANS': 296} Chain breaks: 2 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "y" Number of atoms: 2251 Number of conformers: 1 Conformer: "" Number of residues, atoms: 306, 2251 Classifications: {'peptide': 306} Modifications used: {'COO': 1} Incomplete info: {'backbone_only': 1} Link IDs: {'PTRANS': 9, 'TRANS': 296} Chain breaks: 2 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "z" Number of atoms: 2251 Number of conformers: 1 Conformer: "" Number of residues, atoms: 306, 2251 Classifications: {'peptide': 306} Modifications used: {'COO': 1} Incomplete info: {'backbone_only': 1} Link IDs: {'PTRANS': 9, 'TRANS': 296} Chain breaks: 2 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "2" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 647 Classifications: {'peptide': 84} Link IDs: {'PTRANS': 3, 'TRANS': 80} Chain: "3" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 647 Classifications: {'peptide': 84} Link IDs: {'PTRANS': 3, 'TRANS': 80} Chain: "4" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 647 Classifications: {'peptide': 84} Link IDs: {'PTRANS': 3, 'TRANS': 80} Chain: "5" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 647 Classifications: {'peptide': 84} Link IDs: {'PTRANS': 3, 'TRANS': 80} Chain: "6" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 647 Classifications: {'peptide': 84} Link IDs: {'PTRANS': 3, 'TRANS': 80} Chain: "7" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 647 Classifications: {'peptide': 84} Link IDs: {'PTRANS': 3, 'TRANS': 80} Chain: "8" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 647 Classifications: {'peptide': 84} Link IDs: {'PTRANS': 3, 'TRANS': 80} Chain: "9" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 647 Classifications: {'peptide': 84} Link IDs: {'PTRANS': 3, 'TRANS': 80} Chain: "10" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 647 Classifications: {'peptide': 84} Link IDs: {'PTRANS': 3, 'TRANS': 80} Chain: "11" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 647 Classifications: {'peptide': 84} Link IDs: {'PTRANS': 3, 'TRANS': 80} Chain: "12" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 647 Classifications: {'peptide': 84} Link IDs: {'PTRANS': 3, 'TRANS': 80} Chain: "13" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 647 Classifications: {'peptide': 84} Link IDs: {'PTRANS': 3, 'TRANS': 80} Chain: "14" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 647 Classifications: {'peptide': 84} Link IDs: {'PTRANS': 3, 'TRANS': 80} Chain: "15" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 647 Classifications: {'peptide': 84} Link IDs: {'PTRANS': 3, 'TRANS': 80} Chain: "16" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 647 Classifications: {'peptide': 84} Link IDs: {'PTRANS': 3, 'TRANS': 80} Chain: "17" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 647 Classifications: {'peptide': 84} Link IDs: {'PTRANS': 3, 'TRANS': 80} Chain: "18" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 647 Classifications: {'peptide': 84} Link IDs: {'PTRANS': 3, 'TRANS': 80} Chain: "19" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 647 Classifications: {'peptide': 84} Link IDs: {'PTRANS': 3, 'TRANS': 80} Chain: "20" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 647 Classifications: {'peptide': 84} Link IDs: {'PTRANS': 3, 'TRANS': 80} Chain: "21" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 647 Classifications: {'peptide': 84} Link IDs: {'PTRANS': 3, 'TRANS': 80} Chain: "22" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 647 Classifications: {'peptide': 84} Link IDs: {'PTRANS': 3, 'TRANS': 80} Chain: "23" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 647 Classifications: {'peptide': 84} Link IDs: {'PTRANS': 3, 'TRANS': 80} Chain: "24" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 647 Classifications: {'peptide': 84} Link IDs: {'PTRANS': 3, 'TRANS': 80} Chain: "25" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 647 Classifications: {'peptide': 84} Link IDs: {'PTRANS': 3, 'TRANS': 80} Chain: "26" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 647 Classifications: {'peptide': 84} Link IDs: {'PTRANS': 3, 'TRANS': 80} Chain: "B" Number of atoms: 1581 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1581 Classifications: {'peptide': 211} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "C" Number of atoms: 1581 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1581 Classifications: {'peptide': 211} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "D" Number of atoms: 1581 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1581 Classifications: {'peptide': 211} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "E" Number of atoms: 1581 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1581 Classifications: {'peptide': 211} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "F" Number of atoms: 1581 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1581 Classifications: {'peptide': 211} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "G" Number of atoms: 1581 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1581 Classifications: {'peptide': 211} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "H" Number of atoms: 1581 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1581 Classifications: {'peptide': 211} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "I" Number of atoms: 1581 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1581 Classifications: {'peptide': 211} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "J" Number of atoms: 1581 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1581 Classifications: {'peptide': 211} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "K" Number of atoms: 1581 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1581 Classifications: {'peptide': 211} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "L" Number of atoms: 1581 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1581 Classifications: {'peptide': 211} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "M" Number of atoms: 1581 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1581 Classifications: {'peptide': 211} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "N" Number of atoms: 1581 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1581 Classifications: {'peptide': 211} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "O" Number of atoms: 1581 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1581 Classifications: {'peptide': 211} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "P" Number of atoms: 1581 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1581 Classifications: {'peptide': 211} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "Q" Number of atoms: 1581 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1581 Classifications: {'peptide': 211} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "R" Number of atoms: 1581 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1581 Classifications: {'peptide': 211} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "S" Number of atoms: 1581 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1581 Classifications: {'peptide': 211} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "T" Number of atoms: 1581 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1581 Classifications: {'peptide': 211} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "U" Number of atoms: 1581 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1581 Classifications: {'peptide': 211} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "V" Number of atoms: 1581 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1581 Classifications: {'peptide': 211} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "W" Number of atoms: 1581 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1581 Classifications: {'peptide': 211} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "X" Number of atoms: 1581 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1581 Classifications: {'peptide': 211} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "Y" Number of atoms: 1581 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1581 Classifications: {'peptide': 211} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "Z" Number of atoms: 1581 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1581 Classifications: {'peptide': 211} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "A" Number of atoms: 170 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 170 Unusual residues: {'TLW': 2, 'TQN': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "B" Number of atoms: 155 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 155 Unusual residues: {'TLW': 1, 'TQN': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "C" Number of atoms: 155 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 155 Unusual residues: {'TLW': 1, 'TQN': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "D" Number of atoms: 155 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 155 Unusual residues: {'TLW': 1, 'TQN': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "E" Number of atoms: 155 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 155 Unusual residues: {'TLW': 1, 'TQN': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "F" Number of atoms: 155 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 155 Unusual residues: {'TLW': 1, 'TQN': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "G" Number of atoms: 155 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 155 Unusual residues: {'TLW': 1, 'TQN': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "H" Number of atoms: 155 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 155 Unusual residues: {'TLW': 1, 'TQN': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "I" Number of atoms: 155 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 155 Unusual residues: {'TLW': 1, 'TQN': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "J" Number of atoms: 155 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 155 Unusual residues: {'TLW': 1, 'TQN': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "K" Number of atoms: 155 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 155 Unusual residues: {'TLW': 1, 'TQN': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "L" Number of atoms: 155 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 155 Unusual residues: {'TLW': 1, 'TQN': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "M" Number of atoms: 155 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 155 Unusual residues: {'TLW': 1, 'TQN': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "N" Number of atoms: 155 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 155 Unusual residues: {'TLW': 1, 'TQN': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "O" Number of atoms: 155 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 155 Unusual residues: {'TLW': 1, 'TQN': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "P" Number of atoms: 155 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 155 Unusual residues: {'TLW': 1, 'TQN': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "Q" Number of atoms: 155 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 155 Unusual residues: {'TLW': 1, 'TQN': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "R" Number of atoms: 155 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 155 Unusual residues: {'TLW': 1, 'TQN': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "S" Number of atoms: 155 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 155 Unusual residues: {'TLW': 1, 'TQN': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "T" Number of atoms: 155 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 155 Unusual residues: {'TLW': 1, 'TQN': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "U" Number of atoms: 155 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 155 Unusual residues: {'TLW': 1, 'TQN': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "V" Number of atoms: 155 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 155 Unusual residues: {'TLW': 1, 'TQN': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "W" Number of atoms: 155 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 155 Unusual residues: {'TLW': 1, 'TQN': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "X" Number of atoms: 155 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 155 Unusual residues: {'TLW': 1, 'TQN': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "Y" Number of atoms: 155 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 155 Unusual residues: {'TLW': 1, 'TQN': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "Z" Number of atoms: 140 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 140 Unusual residues: {'TQN': 1} Classifications: {'undetermined': 1} Time building chain proxies: 40.95, per 1000 atoms: 0.34 Number of scatterers: 120484 At special positions: 0 Unit cell: (263.744, 263.744, 153.92, 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 598 16.00 P 52 15.00 O 23920 8.00 N 20982 7.00 C 74932 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=52, symmetry=0 Simple disulfide: pdb=" SG CYS 1 59 " - pdb=" SG CYS 1 96 " distance=2.03 Simple disulfide: pdb=" SG CYS 1 77 " - pdb=" SG CYS 1 85 " distance=2.03 Simple disulfide: pdb=" SG CYS 2 59 " - pdb=" SG CYS 2 96 " distance=2.03 Simple disulfide: pdb=" SG CYS 2 77 " - pdb=" SG CYS 2 85 " distance=2.03 Simple disulfide: pdb=" SG CYS 3 59 " - pdb=" SG CYS 3 96 " distance=2.03 Simple disulfide: pdb=" SG CYS 3 77 " - pdb=" SG CYS 3 85 " distance=2.03 Simple disulfide: pdb=" SG CYS 4 59 " - pdb=" SG CYS 4 96 " distance=2.03 Simple disulfide: pdb=" SG CYS 4 77 " - pdb=" SG CYS 4 85 " distance=2.03 Simple disulfide: pdb=" SG CYS 5 59 " - pdb=" SG CYS 5 96 " distance=2.03 Simple disulfide: pdb=" SG CYS 5 77 " - pdb=" SG CYS 5 85 " distance=2.03 Simple disulfide: pdb=" SG CYS 6 59 " - pdb=" SG CYS 6 96 " distance=2.03 Simple disulfide: pdb=" SG CYS 6 77 " - pdb=" SG CYS 6 85 " distance=2.03 Simple disulfide: pdb=" SG CYS 7 59 " - pdb=" SG CYS 7 96 " distance=2.03 Simple disulfide: pdb=" SG CYS 7 77 " - pdb=" SG CYS 7 85 " distance=2.03 Simple disulfide: pdb=" SG CYS 8 59 " - pdb=" SG CYS 8 96 " distance=2.03 Simple disulfide: pdb=" SG CYS 8 77 " - pdb=" SG CYS 8 85 " distance=2.03 Simple disulfide: pdb=" SG CYS 9 59 " - pdb=" SG CYS 9 96 " distance=2.03 Simple disulfide: pdb=" SG CYS 9 77 " - pdb=" SG CYS 9 85 " distance=2.03 Simple disulfide: pdb=" SG CYS10 59 " - pdb=" SG CYS10 96 " distance=2.03 Simple disulfide: pdb=" SG CYS10 77 " - pdb=" SG CYS10 85 " distance=2.03 Simple disulfide: pdb=" SG CYS11 59 " - pdb=" SG CYS11 96 " distance=2.03 Simple disulfide: pdb=" SG CYS11 77 " - pdb=" SG CYS11 85 " distance=2.03 Simple disulfide: pdb=" SG CYS12 59 " - pdb=" SG CYS12 96 " distance=2.03 Simple disulfide: pdb=" SG CYS12 77 " - pdb=" SG CYS12 85 " distance=2.03 Simple disulfide: pdb=" SG CYS13 59 " - pdb=" SG CYS13 96 " distance=2.03 Simple disulfide: pdb=" SG CYS13 77 " - pdb=" SG CYS13 85 " distance=2.03 Simple disulfide: pdb=" SG CYS14 59 " - pdb=" SG CYS14 96 " distance=2.03 Simple disulfide: pdb=" SG CYS14 77 " - pdb=" SG CYS14 85 " distance=2.03 Simple disulfide: pdb=" SG CYS15 59 " - pdb=" SG CYS15 96 " distance=2.03 Simple disulfide: pdb=" SG CYS15 77 " - pdb=" SG CYS15 85 " distance=2.03 Simple disulfide: pdb=" SG CYS16 59 " - pdb=" SG CYS16 96 " distance=2.03 Simple disulfide: pdb=" SG CYS16 77 " - pdb=" SG CYS16 85 " distance=2.03 Simple disulfide: pdb=" SG CYS17 59 " - pdb=" SG CYS17 96 " distance=2.03 Simple disulfide: pdb=" SG CYS17 77 " - pdb=" SG CYS17 85 " distance=2.03 Simple disulfide: pdb=" SG CYS18 59 " - pdb=" SG CYS18 96 " distance=2.03 Simple disulfide: pdb=" SG CYS18 77 " - pdb=" SG CYS18 85 " distance=2.03 Simple disulfide: pdb=" SG CYS19 59 " - pdb=" SG CYS19 96 " distance=2.03 Simple disulfide: pdb=" SG CYS19 77 " - pdb=" SG CYS19 85 " distance=2.03 Simple disulfide: pdb=" SG CYS20 59 " - pdb=" SG CYS20 96 " distance=2.03 Simple disulfide: pdb=" SG CYS20 77 " - pdb=" SG CYS20 85 " distance=2.03 Simple disulfide: pdb=" SG CYS21 59 " - pdb=" SG CYS21 96 " distance=2.03 Simple disulfide: pdb=" SG CYS21 77 " - pdb=" SG CYS21 85 " distance=2.03 Simple disulfide: pdb=" SG CYS22 59 " - pdb=" SG CYS22 96 " distance=2.03 Simple disulfide: pdb=" SG CYS22 77 " - pdb=" SG CYS22 85 " distance=2.03 Simple disulfide: pdb=" SG CYS23 59 " - pdb=" SG CYS23 96 " distance=2.03 Simple disulfide: pdb=" SG CYS23 77 " - pdb=" SG CYS23 85 " distance=2.03 Simple disulfide: pdb=" SG CYS24 59 " - pdb=" SG CYS24 96 " distance=2.03 Simple disulfide: pdb=" SG CYS24 77 " - pdb=" SG CYS24 85 " distance=2.03 Simple disulfide: pdb=" SG CYS25 59 " - pdb=" SG CYS25 96 " distance=2.03 Simple disulfide: pdb=" SG CYS25 77 " - pdb=" SG CYS25 85 " distance=2.03 Simple disulfide: pdb=" SG CYS26 59 " - pdb=" SG CYS26 96 " distance=2.03 Simple disulfide: pdb=" SG CYS26 77 " - pdb=" SG CYS26 85 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 33.15 Conformation dependent library (CDL) restraints added in 15.1 seconds 30732 Ramachandran restraints generated. 15366 Oldfield, 0 Emsley, 15366 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 28132 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: 312 helices and 286 sheets defined 22.3% alpha, 33.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 25.51 Creating SS restraints... Processing helix chain 'A' and resid 110 through 115 removed outlier: 4.954A pdb=" N GLY A 115 " --> pdb=" O ARG A 111 " (cutoff:3.500A) Processing helix chain 'A' and resid 196 through 201 removed outlier: 3.885A pdb=" N VAL A 200 " --> pdb=" O PRO A 196 " (cutoff:3.500A) removed outlier: 5.558A pdb=" N ALA A 201 " --> pdb=" O SER A 197 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 196 through 201' Processing helix chain 'A' and resid 211 through 219 removed outlier: 3.875A pdb=" N GLN A 217 " --> pdb=" O ILE A 213 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N ASN A 218 " --> pdb=" O ASN A 214 " (cutoff:3.500A) removed outlier: 5.720A pdb=" N MET A 219 " --> pdb=" O GLU A 215 " (cutoff:3.500A) Processing helix chain 'A' and resid 220 through 229 Processing helix chain 'B' and resid 110 through 115 removed outlier: 4.953A pdb=" N GLY B 115 " --> pdb=" O ARG B 111 " (cutoff:3.500A) Processing helix chain 'B' and resid 196 through 201 removed outlier: 3.885A pdb=" N VAL B 200 " --> pdb=" O PRO B 196 " (cutoff:3.500A) removed outlier: 5.558A pdb=" N ALA B 201 " --> pdb=" O SER B 197 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 196 through 201' Processing helix chain 'B' and resid 211 through 219 removed outlier: 3.876A pdb=" N GLN B 217 " --> pdb=" O ILE B 213 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N ASN B 218 " --> pdb=" O ASN B 214 " (cutoff:3.500A) removed outlier: 5.720A pdb=" N MET B 219 " --> pdb=" O GLU B 215 " (cutoff:3.500A) Processing helix chain 'B' and resid 220 through 229 Processing helix chain 'C' and resid 110 through 115 removed outlier: 4.953A pdb=" N GLY C 115 " --> pdb=" O ARG C 111 " (cutoff:3.500A) Processing helix chain 'C' and resid 196 through 201 removed outlier: 3.885A pdb=" N VAL C 200 " --> pdb=" O PRO C 196 " (cutoff:3.500A) removed outlier: 5.558A pdb=" N ALA C 201 " --> pdb=" O SER C 197 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 196 through 201' Processing helix chain 'C' and resid 211 through 219 removed outlier: 3.875A pdb=" N GLN C 217 " --> pdb=" O ILE C 213 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N ASN C 218 " --> pdb=" O ASN C 214 " (cutoff:3.500A) removed outlier: 5.720A pdb=" N MET C 219 " --> pdb=" O GLU C 215 " (cutoff:3.500A) Processing helix chain 'C' and resid 220 through 229 Processing helix chain 'D' and resid 110 through 115 removed outlier: 4.954A pdb=" N GLY D 115 " --> pdb=" O ARG D 111 " (cutoff:3.500A) Processing helix chain 'D' and resid 196 through 201 removed outlier: 3.885A pdb=" N VAL D 200 " --> pdb=" O PRO D 196 " (cutoff:3.500A) removed outlier: 5.558A pdb=" N ALA D 201 " --> pdb=" O SER D 197 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 196 through 201' Processing helix chain 'D' and resid 211 through 219 removed outlier: 3.875A pdb=" N GLN D 217 " --> pdb=" O ILE D 213 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N ASN D 218 " --> pdb=" O ASN D 214 " (cutoff:3.500A) removed outlier: 5.720A pdb=" N MET D 219 " --> pdb=" O GLU D 215 " (cutoff:3.500A) Processing helix chain 'D' and resid 220 through 229 Processing helix chain 'E' and resid 110 through 115 removed outlier: 4.954A pdb=" N GLY E 115 " --> pdb=" O ARG E 111 " (cutoff:3.500A) Processing helix chain 'E' and resid 196 through 201 removed outlier: 3.886A pdb=" N VAL E 200 " --> pdb=" O PRO E 196 " (cutoff:3.500A) removed outlier: 5.558A pdb=" N ALA E 201 " --> pdb=" O SER E 197 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 196 through 201' Processing helix chain 'E' and resid 211 through 219 removed outlier: 3.876A pdb=" N GLN E 217 " --> pdb=" O ILE E 213 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N ASN E 218 " --> pdb=" O ASN E 214 " (cutoff:3.500A) removed outlier: 5.721A pdb=" N MET E 219 " --> pdb=" O GLU E 215 " (cutoff:3.500A) Processing helix chain 'E' and resid 220 through 229 Processing helix chain 'F' and resid 110 through 115 removed outlier: 4.953A pdb=" N GLY F 115 " --> pdb=" O ARG F 111 " (cutoff:3.500A) Processing helix chain 'F' and resid 196 through 201 removed outlier: 3.885A pdb=" N VAL F 200 " --> pdb=" O PRO F 196 " (cutoff:3.500A) removed outlier: 5.558A pdb=" N ALA F 201 " --> pdb=" O SER F 197 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 196 through 201' Processing helix chain 'F' and resid 211 through 219 removed outlier: 3.876A pdb=" N GLN F 217 " --> pdb=" O ILE F 213 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N ASN F 218 " --> pdb=" O ASN F 214 " (cutoff:3.500A) removed outlier: 5.720A pdb=" N MET F 219 " --> pdb=" O GLU F 215 " (cutoff:3.500A) Processing helix chain 'F' and resid 220 through 229 Processing helix chain 'G' and resid 110 through 115 removed outlier: 4.953A pdb=" N GLY G 115 " --> pdb=" O ARG G 111 " (cutoff:3.500A) Processing helix chain 'G' and resid 196 through 201 removed outlier: 3.884A pdb=" N VAL G 200 " --> pdb=" O PRO G 196 " (cutoff:3.500A) removed outlier: 5.558A pdb=" N ALA G 201 " --> pdb=" O SER G 197 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 196 through 201' Processing helix chain 'G' and resid 211 through 219 removed outlier: 3.876A pdb=" N GLN G 217 " --> pdb=" O ILE G 213 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N ASN G 218 " --> pdb=" O ASN G 214 " (cutoff:3.500A) removed outlier: 5.721A pdb=" N MET G 219 " --> pdb=" O GLU G 215 " (cutoff:3.500A) Processing helix chain 'G' and resid 220 through 229 Processing helix chain 'H' and resid 110 through 115 removed outlier: 4.954A pdb=" N GLY H 115 " --> pdb=" O ARG H 111 " (cutoff:3.500A) Processing helix chain 'H' and resid 196 through 201 removed outlier: 3.885A pdb=" N VAL H 200 " --> pdb=" O PRO H 196 " (cutoff:3.500A) removed outlier: 5.558A pdb=" N ALA H 201 " --> pdb=" O SER H 197 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 196 through 201' Processing helix chain 'H' and resid 211 through 219 removed outlier: 3.876A pdb=" N GLN H 217 " --> pdb=" O ILE H 213 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N ASN H 218 " --> pdb=" O ASN H 214 " (cutoff:3.500A) removed outlier: 5.720A pdb=" N MET H 219 " --> pdb=" O GLU H 215 " (cutoff:3.500A) Processing helix chain 'H' and resid 220 through 229 Processing helix chain 'I' and resid 110 through 115 removed outlier: 4.954A pdb=" N GLY I 115 " --> pdb=" O ARG I 111 " (cutoff:3.500A) Processing helix chain 'I' and resid 196 through 201 removed outlier: 3.886A pdb=" N VAL I 200 " --> pdb=" O PRO I 196 " (cutoff:3.500A) removed outlier: 5.557A pdb=" N ALA I 201 " --> pdb=" O SER I 197 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 196 through 201' Processing helix chain 'I' and resid 211 through 219 removed outlier: 3.875A pdb=" N GLN I 217 " --> pdb=" O ILE I 213 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N ASN I 218 " --> pdb=" O ASN I 214 " (cutoff:3.500A) removed outlier: 5.720A pdb=" N MET I 219 " --> pdb=" O GLU I 215 " (cutoff:3.500A) Processing helix chain 'I' and resid 220 through 229 Processing helix chain 'J' and resid 110 through 115 removed outlier: 4.953A pdb=" N GLY J 115 " --> pdb=" O ARG J 111 " (cutoff:3.500A) Processing helix chain 'J' and resid 196 through 201 removed outlier: 3.884A pdb=" N VAL J 200 " --> pdb=" O PRO J 196 " (cutoff:3.500A) removed outlier: 5.557A pdb=" N ALA J 201 " --> pdb=" O SER J 197 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 196 through 201' Processing helix chain 'J' and resid 211 through 219 removed outlier: 3.876A pdb=" N GLN J 217 " --> pdb=" O ILE J 213 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N ASN J 218 " --> pdb=" O ASN J 214 " (cutoff:3.500A) removed outlier: 5.720A pdb=" N MET J 219 " --> pdb=" O GLU J 215 " (cutoff:3.500A) Processing helix chain 'J' and resid 220 through 229 Processing helix chain 'K' and resid 110 through 115 removed outlier: 4.953A pdb=" N GLY K 115 " --> pdb=" O ARG K 111 " (cutoff:3.500A) Processing helix chain 'K' and resid 196 through 201 removed outlier: 3.886A pdb=" N VAL K 200 " --> pdb=" O PRO K 196 " (cutoff:3.500A) removed outlier: 5.557A pdb=" N ALA K 201 " --> pdb=" O SER K 197 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 196 through 201' Processing helix chain 'K' and resid 211 through 219 removed outlier: 3.876A pdb=" N GLN K 217 " --> pdb=" O ILE K 213 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N ASN K 218 " --> pdb=" O ASN K 214 " (cutoff:3.500A) removed outlier: 5.721A pdb=" N MET K 219 " --> pdb=" O GLU K 215 " (cutoff:3.500A) Processing helix chain 'K' and resid 220 through 229 Processing helix chain 'L' and resid 110 through 115 removed outlier: 4.954A pdb=" N GLY L 115 " --> pdb=" O ARG L 111 " (cutoff:3.500A) Processing helix chain 'L' and resid 196 through 201 removed outlier: 3.885A pdb=" N VAL L 200 " --> pdb=" O PRO L 196 " (cutoff:3.500A) removed outlier: 5.558A pdb=" N ALA L 201 " --> pdb=" O SER L 197 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 196 through 201' Processing helix chain 'L' and resid 211 through 219 removed outlier: 3.876A pdb=" N GLN L 217 " --> pdb=" O ILE L 213 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N ASN L 218 " --> pdb=" O ASN L 214 " (cutoff:3.500A) removed outlier: 5.720A pdb=" N MET L 219 " --> pdb=" O GLU L 215 " (cutoff:3.500A) Processing helix chain 'L' and resid 220 through 229 Processing helix chain 'M' and resid 110 through 115 removed outlier: 4.953A pdb=" N GLY M 115 " --> pdb=" O ARG M 111 " (cutoff:3.500A) Processing helix chain 'M' and resid 196 through 201 removed outlier: 3.885A pdb=" N VAL M 200 " --> pdb=" O PRO M 196 " (cutoff:3.500A) removed outlier: 5.558A pdb=" N ALA M 201 " --> pdb=" O SER M 197 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 196 through 201' Processing helix chain 'M' and resid 211 through 219 removed outlier: 3.875A pdb=" N GLN M 217 " --> pdb=" O ILE M 213 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N ASN M 218 " --> pdb=" O ASN M 214 " (cutoff:3.500A) removed outlier: 5.720A pdb=" N MET M 219 " --> pdb=" O GLU M 215 " (cutoff:3.500A) Processing helix chain 'M' and resid 220 through 229 Processing helix chain 'N' and resid 110 through 115 removed outlier: 4.953A pdb=" N GLY N 115 " --> pdb=" O ARG N 111 " (cutoff:3.500A) Processing helix chain 'N' and resid 196 through 201 removed outlier: 3.885A pdb=" N VAL N 200 " --> pdb=" O PRO N 196 " (cutoff:3.500A) removed outlier: 5.557A pdb=" N ALA N 201 " --> pdb=" O SER N 197 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 196 through 201' Processing helix chain 'N' and resid 211 through 219 removed outlier: 3.875A pdb=" N GLN N 217 " --> pdb=" O ILE N 213 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N ASN N 218 " --> pdb=" O ASN N 214 " (cutoff:3.500A) removed outlier: 5.720A pdb=" N MET N 219 " --> pdb=" O GLU N 215 " (cutoff:3.500A) Processing helix chain 'N' and resid 220 through 229 Processing helix chain 'O' and resid 110 through 115 removed outlier: 4.953A pdb=" N GLY O 115 " --> pdb=" O ARG O 111 " (cutoff:3.500A) Processing helix chain 'O' and resid 196 through 201 removed outlier: 3.886A pdb=" N VAL O 200 " --> pdb=" O PRO O 196 " (cutoff:3.500A) removed outlier: 5.558A pdb=" N ALA O 201 " --> pdb=" O SER O 197 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 196 through 201' Processing helix chain 'O' and resid 211 through 219 removed outlier: 3.876A pdb=" N GLN O 217 " --> pdb=" O ILE O 213 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N ASN O 218 " --> pdb=" O ASN O 214 " (cutoff:3.500A) removed outlier: 5.721A pdb=" N MET O 219 " --> pdb=" O GLU O 215 " (cutoff:3.500A) Processing helix chain 'O' and resid 220 through 229 Processing helix chain 'P' and resid 110 through 115 removed outlier: 4.953A pdb=" N GLY P 115 " --> pdb=" O ARG P 111 " (cutoff:3.500A) Processing helix chain 'P' and resid 196 through 201 removed outlier: 3.885A pdb=" N VAL P 200 " --> pdb=" O PRO P 196 " (cutoff:3.500A) removed outlier: 5.558A pdb=" N ALA P 201 " --> pdb=" O SER P 197 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 196 through 201' Processing helix chain 'P' and resid 211 through 219 removed outlier: 3.875A pdb=" N GLN P 217 " --> pdb=" O ILE P 213 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N ASN P 218 " --> pdb=" O ASN P 214 " (cutoff:3.500A) removed outlier: 5.719A pdb=" N MET P 219 " --> pdb=" O GLU P 215 " (cutoff:3.500A) Processing helix chain 'P' and resid 220 through 229 Processing helix chain 'Q' and resid 110 through 115 removed outlier: 4.953A pdb=" N GLY Q 115 " --> pdb=" O ARG Q 111 " (cutoff:3.500A) Processing helix chain 'Q' and resid 196 through 201 removed outlier: 3.885A pdb=" N VAL Q 200 " --> pdb=" O PRO Q 196 " (cutoff:3.500A) removed outlier: 5.558A pdb=" N ALA Q 201 " --> pdb=" O SER Q 197 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 196 through 201' Processing helix chain 'Q' and resid 211 through 219 removed outlier: 3.876A pdb=" N GLN Q 217 " --> pdb=" O ILE Q 213 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N ASN Q 218 " --> pdb=" O ASN Q 214 " (cutoff:3.500A) removed outlier: 5.720A pdb=" N MET Q 219 " --> pdb=" O GLU Q 215 " (cutoff:3.500A) Processing helix chain 'Q' and resid 220 through 229 Processing helix chain 'R' and resid 110 through 115 removed outlier: 4.954A pdb=" N GLY R 115 " --> pdb=" O ARG R 111 " (cutoff:3.500A) Processing helix chain 'R' and resid 196 through 201 removed outlier: 3.884A pdb=" N VAL R 200 " --> pdb=" O PRO R 196 " (cutoff:3.500A) removed outlier: 5.558A pdb=" N ALA R 201 " --> pdb=" O SER R 197 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 196 through 201' Processing helix chain 'R' and resid 211 through 219 removed outlier: 3.876A pdb=" N GLN R 217 " --> pdb=" O ILE R 213 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N ASN R 218 " --> pdb=" O ASN R 214 " (cutoff:3.500A) removed outlier: 5.720A pdb=" N MET R 219 " --> pdb=" O GLU R 215 " (cutoff:3.500A) Processing helix chain 'R' and resid 220 through 229 Processing helix chain 'S' and resid 110 through 115 removed outlier: 4.953A pdb=" N GLY S 115 " --> pdb=" O ARG S 111 " (cutoff:3.500A) Processing helix chain 'S' and resid 196 through 201 removed outlier: 3.885A pdb=" N VAL S 200 " --> pdb=" O PRO S 196 " (cutoff:3.500A) removed outlier: 5.558A pdb=" N ALA S 201 " --> pdb=" O SER S 197 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 196 through 201' Processing helix chain 'S' and resid 211 through 219 removed outlier: 3.876A pdb=" N GLN S 217 " --> pdb=" O ILE S 213 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N ASN S 218 " --> pdb=" O ASN S 214 " (cutoff:3.500A) removed outlier: 5.720A pdb=" N MET S 219 " --> pdb=" O GLU S 215 " (cutoff:3.500A) Processing helix chain 'S' and resid 220 through 229 Processing helix chain 'T' and resid 110 through 115 removed outlier: 4.954A pdb=" N GLY T 115 " --> pdb=" O ARG T 111 " (cutoff:3.500A) Processing helix chain 'T' and resid 196 through 201 removed outlier: 3.886A pdb=" N VAL T 200 " --> pdb=" O PRO T 196 " (cutoff:3.500A) removed outlier: 5.557A pdb=" N ALA T 201 " --> pdb=" O SER T 197 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 196 through 201' Processing helix chain 'T' and resid 211 through 219 removed outlier: 3.875A pdb=" N GLN T 217 " --> pdb=" O ILE T 213 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N ASN T 218 " --> pdb=" O ASN T 214 " (cutoff:3.500A) removed outlier: 5.720A pdb=" N MET T 219 " --> pdb=" O GLU T 215 " (cutoff:3.500A) Processing helix chain 'T' and resid 220 through 229 Processing helix chain 'U' and resid 110 through 115 removed outlier: 4.954A pdb=" N GLY U 115 " --> pdb=" O ARG U 111 " (cutoff:3.500A) Processing helix chain 'U' and resid 196 through 201 removed outlier: 3.885A pdb=" N VAL U 200 " --> pdb=" O PRO U 196 " (cutoff:3.500A) removed outlier: 5.558A pdb=" N ALA U 201 " --> pdb=" O SER U 197 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 196 through 201' Processing helix chain 'U' and resid 211 through 219 removed outlier: 3.876A pdb=" N GLN U 217 " --> pdb=" O ILE U 213 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N ASN U 218 " --> pdb=" O ASN U 214 " (cutoff:3.500A) removed outlier: 5.721A pdb=" N MET U 219 " --> pdb=" O GLU U 215 " (cutoff:3.500A) Processing helix chain 'U' and resid 220 through 229 Processing helix chain 'V' and resid 110 through 115 removed outlier: 4.953A pdb=" N GLY V 115 " --> pdb=" O ARG V 111 " (cutoff:3.500A) Processing helix chain 'V' and resid 196 through 201 removed outlier: 3.885A pdb=" N VAL V 200 " --> pdb=" O PRO V 196 " (cutoff:3.500A) removed outlier: 5.557A pdb=" N ALA V 201 " --> pdb=" O SER V 197 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 196 through 201' Processing helix chain 'V' and resid 211 through 219 removed outlier: 3.875A pdb=" N GLN V 217 " --> pdb=" O ILE V 213 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N ASN V 218 " --> pdb=" O ASN V 214 " (cutoff:3.500A) removed outlier: 5.720A pdb=" N MET V 219 " --> pdb=" O GLU V 215 " (cutoff:3.500A) Processing helix chain 'V' and resid 220 through 229 Processing helix chain 'W' and resid 110 through 115 removed outlier: 4.955A pdb=" N GLY W 115 " --> pdb=" O ARG W 111 " (cutoff:3.500A) Processing helix chain 'W' and resid 196 through 201 removed outlier: 3.886A pdb=" N VAL W 200 " --> pdb=" O PRO W 196 " (cutoff:3.500A) removed outlier: 5.558A pdb=" N ALA W 201 " --> pdb=" O SER W 197 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 196 through 201' Processing helix chain 'W' and resid 211 through 219 removed outlier: 3.875A pdb=" N GLN W 217 " --> pdb=" O ILE W 213 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N ASN W 218 " --> pdb=" O ASN W 214 " (cutoff:3.500A) removed outlier: 5.721A pdb=" N MET W 219 " --> pdb=" O GLU W 215 " (cutoff:3.500A) Processing helix chain 'W' and resid 220 through 229 Processing helix chain 'X' and resid 110 through 115 removed outlier: 4.953A pdb=" N GLY X 115 " --> pdb=" O ARG X 111 " (cutoff:3.500A) Processing helix chain 'X' and resid 196 through 201 removed outlier: 3.884A pdb=" N VAL X 200 " --> pdb=" O PRO X 196 " (cutoff:3.500A) removed outlier: 5.558A pdb=" N ALA X 201 " --> pdb=" O SER X 197 " (cutoff:3.500A) No H-bonds generated for 'chain 'X' and resid 196 through 201' Processing helix chain 'X' and resid 211 through 219 removed outlier: 3.876A pdb=" N GLN X 217 " --> pdb=" O ILE X 213 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N ASN X 218 " --> pdb=" O ASN X 214 " (cutoff:3.500A) removed outlier: 5.720A pdb=" N MET X 219 " --> pdb=" O GLU X 215 " (cutoff:3.500A) Processing helix chain 'X' and resid 220 through 229 Processing helix chain 'Y' and resid 110 through 115 removed outlier: 4.953A pdb=" N GLY Y 115 " --> pdb=" O ARG Y 111 " (cutoff:3.500A) Processing helix chain 'Y' and resid 196 through 201 removed outlier: 3.885A pdb=" N VAL Y 200 " --> pdb=" O PRO Y 196 " (cutoff:3.500A) removed outlier: 5.558A pdb=" N ALA Y 201 " --> pdb=" O SER Y 197 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 196 through 201' Processing helix chain 'Y' and resid 211 through 219 removed outlier: 3.876A pdb=" N GLN Y 217 " --> pdb=" O ILE Y 213 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N ASN Y 218 " --> pdb=" O ASN Y 214 " (cutoff:3.500A) removed outlier: 5.720A pdb=" N MET Y 219 " --> pdb=" O GLU Y 215 " (cutoff:3.500A) Processing helix chain 'Y' and resid 220 through 229 Processing helix chain 'Z' and resid 110 through 115 removed outlier: 4.953A pdb=" N GLY Z 115 " --> pdb=" O ARG Z 111 " (cutoff:3.500A) Processing helix chain 'Z' and resid 196 through 201 removed outlier: 3.885A pdb=" N VAL Z 200 " --> pdb=" O PRO Z 196 " (cutoff:3.500A) removed outlier: 5.558A pdb=" N ALA Z 201 " --> pdb=" O SER Z 197 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 196 through 201' Processing helix chain 'Z' and resid 211 through 219 removed outlier: 3.875A pdb=" N GLN Z 217 " --> pdb=" O ILE Z 213 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N ASN Z 218 " --> pdb=" O ASN Z 214 " (cutoff:3.500A) removed outlier: 5.720A pdb=" N MET Z 219 " --> pdb=" O GLU Z 215 " (cutoff:3.500A) Processing helix chain 'Z' and resid 220 through 229 Processing helix chain 'a' and resid 21 through 26 removed outlier: 3.651A pdb=" N LEU a 25 " --> pdb=" O ARG a 21 " (cutoff:3.500A) Processing helix chain 'a' and resid 51 through 56 Proline residue: a 56 - end of helix Processing helix chain 'a' and resid 57 through 70 Processing helix chain 'a' and resid 193 through 208 Processing helix chain 'a' and resid 228 through 242 removed outlier: 3.831A pdb=" N ASN a 241 " --> pdb=" O ALA a 237 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N MET a 242 " --> pdb=" O ASP a 238 " (cutoff:3.500A) Processing helix chain 'a' and resid 327 through 339 removed outlier: 3.921A pdb=" N GLY a 339 " --> pdb=" O LEU a 335 " (cutoff:3.500A) Processing helix chain 'a' and resid 341 through 356 removed outlier: 3.556A pdb=" N SER a 347 " --> pdb=" O MET a 343 " (cutoff:3.500A) Processing helix chain 'b' and resid 21 through 26 removed outlier: 3.652A pdb=" N LEU b 25 " --> pdb=" O ARG b 21 " (cutoff:3.500A) Processing helix chain 'b' and resid 51 through 56 Proline residue: b 56 - end of helix Processing helix chain 'b' and resid 57 through 70 Processing helix chain 'b' and resid 193 through 208 Processing helix chain 'b' and resid 228 through 242 removed outlier: 3.831A pdb=" N ASN b 241 " --> pdb=" O ALA b 237 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N MET b 242 " --> pdb=" O ASP b 238 " (cutoff:3.500A) Processing helix chain 'b' and resid 327 through 339 removed outlier: 3.920A pdb=" N GLY b 339 " --> pdb=" O LEU b 335 " (cutoff:3.500A) Processing helix chain 'b' and resid 341 through 356 removed outlier: 3.556A pdb=" N SER b 347 " --> pdb=" O MET b 343 " (cutoff:3.500A) Processing helix chain 'c' and resid 21 through 26 removed outlier: 3.652A pdb=" N LEU c 25 " --> pdb=" O ARG c 21 " (cutoff:3.500A) Processing helix chain 'c' and resid 51 through 56 Proline residue: c 56 - end of helix Processing helix chain 'c' and resid 57 through 70 Processing helix chain 'c' and resid 193 through 208 Processing helix chain 'c' and resid 228 through 242 removed outlier: 3.830A pdb=" N ASN c 241 " --> pdb=" O ALA c 237 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N MET c 242 " --> pdb=" O ASP c 238 " (cutoff:3.500A) Processing helix chain 'c' and resid 327 through 339 removed outlier: 3.921A pdb=" N GLY c 339 " --> pdb=" O LEU c 335 " (cutoff:3.500A) Processing helix chain 'c' and resid 341 through 356 removed outlier: 3.557A pdb=" N SER c 347 " --> pdb=" O MET c 343 " (cutoff:3.500A) Processing helix chain 'd' and resid 21 through 26 removed outlier: 3.652A pdb=" N LEU d 25 " --> pdb=" O ARG d 21 " (cutoff:3.500A) Processing helix chain 'd' and resid 51 through 56 Proline residue: d 56 - end of helix Processing helix chain 'd' and resid 57 through 70 Processing helix chain 'd' and resid 193 through 208 Processing helix chain 'd' and resid 228 through 242 removed outlier: 3.830A pdb=" N ASN d 241 " --> pdb=" O ALA d 237 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N MET d 242 " --> pdb=" O ASP d 238 " (cutoff:3.500A) Processing helix chain 'd' and resid 327 through 339 removed outlier: 3.920A pdb=" N GLY d 339 " --> pdb=" O LEU d 335 " (cutoff:3.500A) Processing helix chain 'd' and resid 341 through 356 removed outlier: 3.555A pdb=" N SER d 347 " --> pdb=" O MET d 343 " (cutoff:3.500A) Processing helix chain 'e' and resid 21 through 26 removed outlier: 3.651A pdb=" N LEU e 25 " --> pdb=" O ARG e 21 " (cutoff:3.500A) Processing helix chain 'e' and resid 51 through 56 Proline residue: e 56 - end of helix Processing helix chain 'e' and resid 57 through 70 Processing helix chain 'e' and resid 193 through 208 Processing helix chain 'e' and resid 228 through 242 removed outlier: 3.831A pdb=" N ASN e 241 " --> pdb=" O ALA e 237 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N MET e 242 " --> pdb=" O ASP e 238 " (cutoff:3.500A) Processing helix chain 'e' and resid 327 through 339 removed outlier: 3.921A pdb=" N GLY e 339 " --> pdb=" O LEU e 335 " (cutoff:3.500A) Processing helix chain 'e' and resid 341 through 356 removed outlier: 3.556A pdb=" N SER e 347 " --> pdb=" O MET e 343 " (cutoff:3.500A) Processing helix chain 'f' and resid 21 through 26 removed outlier: 3.652A pdb=" N LEU f 25 " --> pdb=" O ARG f 21 " (cutoff:3.500A) Processing helix chain 'f' and resid 51 through 56 Proline residue: f 56 - end of helix Processing helix chain 'f' and resid 57 through 70 Processing helix chain 'f' and resid 193 through 208 Processing helix chain 'f' and resid 228 through 242 removed outlier: 3.831A pdb=" N ASN f 241 " --> pdb=" O ALA f 237 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N MET f 242 " --> pdb=" O ASP f 238 " (cutoff:3.500A) Processing helix chain 'f' and resid 327 through 339 removed outlier: 3.921A pdb=" N GLY f 339 " --> pdb=" O LEU f 335 " (cutoff:3.500A) Processing helix chain 'f' and resid 341 through 356 removed outlier: 3.556A pdb=" N SER f 347 " --> pdb=" O MET f 343 " (cutoff:3.500A) Processing helix chain 'g' and resid 21 through 26 removed outlier: 3.652A pdb=" N LEU g 25 " --> pdb=" O ARG g 21 " (cutoff:3.500A) Processing helix chain 'g' and resid 51 through 56 Proline residue: g 56 - end of helix Processing helix chain 'g' and resid 57 through 70 Processing helix chain 'g' and resid 193 through 208 Processing helix chain 'g' and resid 228 through 242 removed outlier: 3.832A pdb=" N ASN g 241 " --> pdb=" O ALA g 237 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N MET g 242 " --> pdb=" O ASP g 238 " (cutoff:3.500A) Processing helix chain 'g' and resid 327 through 339 removed outlier: 3.920A pdb=" N GLY g 339 " --> pdb=" O LEU g 335 " (cutoff:3.500A) Processing helix chain 'g' and resid 341 through 356 removed outlier: 3.556A pdb=" N SER g 347 " --> pdb=" O MET g 343 " (cutoff:3.500A) Processing helix chain 'h' and resid 21 through 26 removed outlier: 3.652A pdb=" N LEU h 25 " --> pdb=" O ARG h 21 " (cutoff:3.500A) Processing helix chain 'h' and resid 51 through 56 Proline residue: h 56 - end of helix Processing helix chain 'h' and resid 57 through 70 Processing helix chain 'h' and resid 193 through 208 Processing helix chain 'h' and resid 228 through 242 removed outlier: 3.831A pdb=" N ASN h 241 " --> pdb=" O ALA h 237 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N MET h 242 " --> pdb=" O ASP h 238 " (cutoff:3.500A) Processing helix chain 'h' and resid 327 through 339 removed outlier: 3.921A pdb=" N GLY h 339 " --> pdb=" O LEU h 335 " (cutoff:3.500A) Processing helix chain 'h' and resid 341 through 356 removed outlier: 3.556A pdb=" N SER h 347 " --> pdb=" O MET h 343 " (cutoff:3.500A) Processing helix chain 'i' and resid 21 through 26 removed outlier: 3.651A pdb=" N LEU i 25 " --> pdb=" O ARG i 21 " (cutoff:3.500A) Processing helix chain 'i' and resid 51 through 56 Proline residue: i 56 - end of helix Processing helix chain 'i' and resid 57 through 70 Processing helix chain 'i' and resid 193 through 208 Processing helix chain 'i' and resid 228 through 242 removed outlier: 3.831A pdb=" N ASN i 241 " --> pdb=" O ALA i 237 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N MET i 242 " --> pdb=" O ASP i 238 " (cutoff:3.500A) Processing helix chain 'i' and resid 327 through 339 removed outlier: 3.921A pdb=" N GLY i 339 " --> pdb=" O LEU i 335 " (cutoff:3.500A) Processing helix chain 'i' and resid 341 through 356 removed outlier: 3.556A pdb=" N SER i 347 " --> pdb=" O MET i 343 " (cutoff:3.500A) Processing helix chain 'j' and resid 21 through 26 removed outlier: 3.651A pdb=" N LEU j 25 " --> pdb=" O ARG j 21 " (cutoff:3.500A) Processing helix chain 'j' and resid 51 through 56 Proline residue: j 56 - end of helix Processing helix chain 'j' and resid 57 through 70 Processing helix chain 'j' and resid 193 through 208 Processing helix chain 'j' and resid 228 through 242 removed outlier: 3.830A pdb=" N ASN j 241 " --> pdb=" O ALA j 237 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N MET j 242 " --> pdb=" O ASP j 238 " (cutoff:3.500A) Processing helix chain 'j' and resid 327 through 339 removed outlier: 3.920A pdb=" N GLY j 339 " --> pdb=" O LEU j 335 " (cutoff:3.500A) Processing helix chain 'j' and resid 341 through 356 removed outlier: 3.556A pdb=" N SER j 347 " --> pdb=" O MET j 343 " (cutoff:3.500A) Processing helix chain 'k' and resid 21 through 26 removed outlier: 3.652A pdb=" N LEU k 25 " --> pdb=" O ARG k 21 " (cutoff:3.500A) Processing helix chain 'k' and resid 51 through 56 Proline residue: k 56 - end of helix Processing helix chain 'k' and resid 57 through 70 Processing helix chain 'k' and resid 193 through 208 Processing helix chain 'k' and resid 228 through 242 removed outlier: 3.831A pdb=" N ASN k 241 " --> pdb=" O ALA k 237 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N MET k 242 " --> pdb=" O ASP k 238 " (cutoff:3.500A) Processing helix chain 'k' and resid 327 through 339 removed outlier: 3.920A pdb=" N GLY k 339 " --> pdb=" O LEU k 335 " (cutoff:3.500A) Processing helix chain 'k' and resid 341 through 356 removed outlier: 3.556A pdb=" N SER k 347 " --> pdb=" O MET k 343 " (cutoff:3.500A) Processing helix chain 'l' and resid 21 through 26 removed outlier: 3.651A pdb=" N LEU l 25 " --> pdb=" O ARG l 21 " (cutoff:3.500A) Processing helix chain 'l' and resid 51 through 56 Proline residue: l 56 - end of helix Processing helix chain 'l' and resid 57 through 70 Processing helix chain 'l' and resid 193 through 208 Processing helix chain 'l' and resid 228 through 242 removed outlier: 3.831A pdb=" N ASN l 241 " --> pdb=" O ALA l 237 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N MET l 242 " --> pdb=" O ASP l 238 " (cutoff:3.500A) Processing helix chain 'l' and resid 327 through 339 removed outlier: 3.921A pdb=" N GLY l 339 " --> pdb=" O LEU l 335 " (cutoff:3.500A) Processing helix chain 'l' and resid 341 through 356 removed outlier: 3.557A pdb=" N SER l 347 " --> pdb=" O MET l 343 " (cutoff:3.500A) Processing helix chain 'm' and resid 21 through 26 removed outlier: 3.652A pdb=" N LEU m 25 " --> pdb=" O ARG m 21 " (cutoff:3.500A) Processing helix chain 'm' and resid 51 through 56 Proline residue: m 56 - end of helix Processing helix chain 'm' and resid 57 through 70 Processing helix chain 'm' and resid 193 through 208 Processing helix chain 'm' and resid 228 through 242 removed outlier: 3.830A pdb=" N ASN m 241 " --> pdb=" O ALA m 237 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N MET m 242 " --> pdb=" O ASP m 238 " (cutoff:3.500A) Processing helix chain 'm' and resid 327 through 339 removed outlier: 3.920A pdb=" N GLY m 339 " --> pdb=" O LEU m 335 " (cutoff:3.500A) Processing helix chain 'm' and resid 341 through 356 removed outlier: 3.556A pdb=" N SER m 347 " --> pdb=" O MET m 343 " (cutoff:3.500A) Processing helix chain 'n' and resid 21 through 26 removed outlier: 3.652A pdb=" N LEU n 25 " --> pdb=" O ARG n 21 " (cutoff:3.500A) Processing helix chain 'n' and resid 51 through 56 Proline residue: n 56 - end of helix Processing helix chain 'n' and resid 57 through 70 Processing helix chain 'n' and resid 193 through 208 Processing helix chain 'n' and resid 228 through 242 removed outlier: 3.830A pdb=" N ASN n 241 " --> pdb=" O ALA n 237 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N MET n 242 " --> pdb=" O ASP n 238 " (cutoff:3.500A) Processing helix chain 'n' and resid 327 through 339 removed outlier: 3.921A pdb=" N GLY n 339 " --> pdb=" O LEU n 335 " (cutoff:3.500A) Processing helix chain 'n' and resid 341 through 356 removed outlier: 3.557A pdb=" N SER n 347 " --> pdb=" O MET n 343 " (cutoff:3.500A) Processing helix chain 'o' and resid 21 through 26 removed outlier: 3.652A pdb=" N LEU o 25 " --> pdb=" O ARG o 21 " (cutoff:3.500A) Processing helix chain 'o' and resid 51 through 56 Proline residue: o 56 - end of helix Processing helix chain 'o' and resid 57 through 70 Processing helix chain 'o' and resid 193 through 208 Processing helix chain 'o' and resid 228 through 242 removed outlier: 3.831A pdb=" N ASN o 241 " --> pdb=" O ALA o 237 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N MET o 242 " --> pdb=" O ASP o 238 " (cutoff:3.500A) Processing helix chain 'o' and resid 327 through 339 removed outlier: 3.920A pdb=" N GLY o 339 " --> pdb=" O LEU o 335 " (cutoff:3.500A) Processing helix chain 'o' and resid 341 through 356 removed outlier: 3.556A pdb=" N SER o 347 " --> pdb=" O MET o 343 " (cutoff:3.500A) Processing helix chain 'p' and resid 21 through 26 removed outlier: 3.651A pdb=" N LEU p 25 " --> pdb=" O ARG p 21 " (cutoff:3.500A) Processing helix chain 'p' and resid 51 through 56 Proline residue: p 56 - end of helix Processing helix chain 'p' and resid 57 through 70 Processing helix chain 'p' and resid 193 through 208 Processing helix chain 'p' and resid 228 through 242 removed outlier: 3.831A pdb=" N ASN p 241 " --> pdb=" O ALA p 237 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N MET p 242 " --> pdb=" O ASP p 238 " (cutoff:3.500A) Processing helix chain 'p' and resid 327 through 339 removed outlier: 3.921A pdb=" N GLY p 339 " --> pdb=" O LEU p 335 " (cutoff:3.500A) Processing helix chain 'p' and resid 341 through 356 removed outlier: 3.557A pdb=" N SER p 347 " --> pdb=" O MET p 343 " (cutoff:3.500A) Processing helix chain 'q' and resid 21 through 26 removed outlier: 3.652A pdb=" N LEU q 25 " --> pdb=" O ARG q 21 " (cutoff:3.500A) Processing helix chain 'q' and resid 51 through 56 Proline residue: q 56 - end of helix Processing helix chain 'q' and resid 57 through 70 Processing helix chain 'q' and resid 193 through 208 Processing helix chain 'q' and resid 228 through 242 removed outlier: 3.830A pdb=" N ASN q 241 " --> pdb=" O ALA q 237 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N MET q 242 " --> pdb=" O ASP q 238 " (cutoff:3.500A) Processing helix chain 'q' and resid 327 through 339 removed outlier: 3.920A pdb=" N GLY q 339 " --> pdb=" O LEU q 335 " (cutoff:3.500A) Processing helix chain 'q' and resid 341 through 356 removed outlier: 3.556A pdb=" N SER q 347 " --> pdb=" O MET q 343 " (cutoff:3.500A) Processing helix chain 'r' and resid 21 through 26 removed outlier: 3.651A pdb=" N LEU r 25 " --> pdb=" O ARG r 21 " (cutoff:3.500A) Processing helix chain 'r' and resid 51 through 56 Proline residue: r 56 - end of helix Processing helix chain 'r' and resid 57 through 70 Processing helix chain 'r' and resid 193 through 208 Processing helix chain 'r' and resid 228 through 242 removed outlier: 3.831A pdb=" N ASN r 241 " --> pdb=" O ALA r 237 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N MET r 242 " --> pdb=" O ASP r 238 " (cutoff:3.500A) Processing helix chain 'r' and resid 327 through 339 removed outlier: 3.920A pdb=" N GLY r 339 " --> pdb=" O LEU r 335 " (cutoff:3.500A) Processing helix chain 'r' and resid 341 through 356 removed outlier: 3.556A pdb=" N SER r 347 " --> pdb=" O MET r 343 " (cutoff:3.500A) Processing helix chain 's' and resid 21 through 26 removed outlier: 3.651A pdb=" N LEU s 25 " --> pdb=" O ARG s 21 " (cutoff:3.500A) Processing helix chain 's' and resid 51 through 56 Proline residue: s 56 - end of helix Processing helix chain 's' and resid 57 through 70 Processing helix chain 's' and resid 193 through 208 Processing helix chain 's' and resid 228 through 242 removed outlier: 3.831A pdb=" N ASN s 241 " --> pdb=" O ALA s 237 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N MET s 242 " --> pdb=" O ASP s 238 " (cutoff:3.500A) Processing helix chain 's' and resid 327 through 339 removed outlier: 3.921A pdb=" N GLY s 339 " --> pdb=" O LEU s 335 " (cutoff:3.500A) Processing helix chain 's' and resid 341 through 356 removed outlier: 3.556A pdb=" N SER s 347 " --> pdb=" O MET s 343 " (cutoff:3.500A) Processing helix chain 't' and resid 21 through 26 removed outlier: 3.651A pdb=" N LEU t 25 " --> pdb=" O ARG t 21 " (cutoff:3.500A) Processing helix chain 't' and resid 51 through 56 Proline residue: t 56 - end of helix Processing helix chain 't' and resid 57 through 70 Processing helix chain 't' and resid 193 through 208 Processing helix chain 't' and resid 228 through 242 removed outlier: 3.831A pdb=" N ASN t 241 " --> pdb=" O ALA t 237 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N MET t 242 " --> pdb=" O ASP t 238 " (cutoff:3.500A) Processing helix chain 't' and resid 327 through 339 removed outlier: 3.921A pdb=" N GLY t 339 " --> pdb=" O LEU t 335 " (cutoff:3.500A) Processing helix chain 't' and resid 341 through 356 removed outlier: 3.556A pdb=" N SER t 347 " --> pdb=" O MET t 343 " (cutoff:3.500A) Processing helix chain 'u' and resid 21 through 26 removed outlier: 3.651A pdb=" N LEU u 25 " --> pdb=" O ARG u 21 " (cutoff:3.500A) Processing helix chain 'u' and resid 51 through 56 Proline residue: u 56 - end of helix Processing helix chain 'u' and resid 57 through 70 Processing helix chain 'u' and resid 193 through 208 Processing helix chain 'u' and resid 228 through 242 removed outlier: 3.830A pdb=" N ASN u 241 " --> pdb=" O ALA u 237 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N MET u 242 " --> pdb=" O ASP u 238 " (cutoff:3.500A) Processing helix chain 'u' and resid 327 through 339 removed outlier: 3.921A pdb=" N GLY u 339 " --> pdb=" O LEU u 335 " (cutoff:3.500A) Processing helix chain 'u' and resid 341 through 356 removed outlier: 3.557A pdb=" N SER u 347 " --> pdb=" O MET u 343 " (cutoff:3.500A) Processing helix chain 'v' and resid 21 through 26 removed outlier: 3.651A pdb=" N LEU v 25 " --> pdb=" O ARG v 21 " (cutoff:3.500A) Processing helix chain 'v' and resid 51 through 56 Proline residue: v 56 - end of helix Processing helix chain 'v' and resid 57 through 70 Processing helix chain 'v' and resid 193 through 208 Processing helix chain 'v' and resid 228 through 242 removed outlier: 3.831A pdb=" N ASN v 241 " --> pdb=" O ALA v 237 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N MET v 242 " --> pdb=" O ASP v 238 " (cutoff:3.500A) Processing helix chain 'v' and resid 327 through 339 removed outlier: 3.921A pdb=" N GLY v 339 " --> pdb=" O LEU v 335 " (cutoff:3.500A) Processing helix chain 'v' and resid 341 through 356 removed outlier: 3.556A pdb=" N SER v 347 " --> pdb=" O MET v 343 " (cutoff:3.500A) Processing helix chain 'w' and resid 21 through 26 removed outlier: 3.652A pdb=" N LEU w 25 " --> pdb=" O ARG w 21 " (cutoff:3.500A) Processing helix chain 'w' and resid 51 through 56 Proline residue: w 56 - end of helix Processing helix chain 'w' and resid 57 through 70 Processing helix chain 'w' and resid 193 through 208 Processing helix chain 'w' and resid 228 through 242 removed outlier: 3.831A pdb=" N ASN w 241 " --> pdb=" O ALA w 237 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N MET w 242 " --> pdb=" O ASP w 238 " (cutoff:3.500A) Processing helix chain 'w' and resid 327 through 339 removed outlier: 3.920A pdb=" N GLY w 339 " --> pdb=" O LEU w 335 " (cutoff:3.500A) Processing helix chain 'w' and resid 341 through 356 removed outlier: 3.556A pdb=" N SER w 347 " --> pdb=" O MET w 343 " (cutoff:3.500A) Processing helix chain 'x' and resid 21 through 26 removed outlier: 3.652A pdb=" N LEU x 25 " --> pdb=" O ARG x 21 " (cutoff:3.500A) Processing helix chain 'x' and resid 51 through 56 Proline residue: x 56 - end of helix Processing helix chain 'x' and resid 57 through 70 Processing helix chain 'x' and resid 193 through 208 Processing helix chain 'x' and resid 228 through 242 removed outlier: 3.831A pdb=" N ASN x 241 " --> pdb=" O ALA x 237 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N MET x 242 " --> pdb=" O ASP x 238 " (cutoff:3.500A) Processing helix chain 'x' and resid 327 through 339 removed outlier: 3.921A pdb=" N GLY x 339 " --> pdb=" O LEU x 335 " (cutoff:3.500A) Processing helix chain 'x' and resid 341 through 356 removed outlier: 3.556A pdb=" N SER x 347 " --> pdb=" O MET x 343 " (cutoff:3.500A) Processing helix chain 'y' and resid 21 through 26 removed outlier: 3.651A pdb=" N LEU y 25 " --> pdb=" O ARG y 21 " (cutoff:3.500A) Processing helix chain 'y' and resid 51 through 56 Proline residue: y 56 - end of helix Processing helix chain 'y' and resid 57 through 70 Processing helix chain 'y' and resid 193 through 208 Processing helix chain 'y' and resid 228 through 242 removed outlier: 3.830A pdb=" N ASN y 241 " --> pdb=" O ALA y 237 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N MET y 242 " --> pdb=" O ASP y 238 " (cutoff:3.500A) Processing helix chain 'y' and resid 327 through 339 removed outlier: 3.921A pdb=" N GLY y 339 " --> pdb=" O LEU y 335 " (cutoff:3.500A) Processing helix chain 'y' and resid 341 through 356 removed outlier: 3.556A pdb=" N SER y 347 " --> pdb=" O MET y 343 " (cutoff:3.500A) Processing helix chain 'z' and resid 21 through 26 removed outlier: 3.651A pdb=" N LEU z 25 " --> pdb=" O ARG z 21 " (cutoff:3.500A) Processing helix chain 'z' and resid 51 through 56 Proline residue: z 56 - end of helix Processing helix chain 'z' and resid 57 through 70 Processing helix chain 'z' and resid 193 through 208 Processing helix chain 'z' and resid 228 through 242 removed outlier: 3.831A pdb=" N ASN z 241 " --> pdb=" O ALA z 237 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N MET z 242 " --> pdb=" O ASP z 238 " (cutoff:3.500A) Processing helix chain 'z' and resid 327 through 339 removed outlier: 3.921A pdb=" N GLY z 339 " --> pdb=" O LEU z 335 " (cutoff:3.500A) Processing helix chain 'z' and resid 341 through 356 removed outlier: 3.557A pdb=" N SER z 347 " --> pdb=" O MET z 343 " (cutoff:3.500A) Processing helix chain '1' and resid 47 through 63 removed outlier: 6.724A pdb=" N SER 1 51 " --> pdb=" O ASP 1 47 " (cutoff:3.500A) removed outlier: 5.060A pdb=" N HIS 1 52 " --> pdb=" O ASP 1 48 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N GLY 1 63 " --> pdb=" O CYS 1 59 " (cutoff:3.500A) Processing helix chain '2' and resid 47 through 63 removed outlier: 6.725A pdb=" N SER 2 51 " --> pdb=" O ASP 2 47 " (cutoff:3.500A) removed outlier: 5.061A pdb=" N HIS 2 52 " --> pdb=" O ASP 2 48 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N GLY 2 63 " --> pdb=" O CYS 2 59 " (cutoff:3.500A) Processing helix chain '3' and resid 47 through 63 removed outlier: 6.725A pdb=" N SER 3 51 " --> pdb=" O ASP 3 47 " (cutoff:3.500A) removed outlier: 5.060A pdb=" N HIS 3 52 " --> pdb=" O ASP 3 48 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N GLY 3 63 " --> pdb=" O CYS 3 59 " (cutoff:3.500A) Processing helix chain '4' and resid 47 through 63 removed outlier: 6.725A pdb=" N SER 4 51 " --> pdb=" O ASP 4 47 " (cutoff:3.500A) removed outlier: 5.060A pdb=" N HIS 4 52 " --> pdb=" O ASP 4 48 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N GLY 4 63 " --> pdb=" O CYS 4 59 " (cutoff:3.500A) Processing helix chain '5' and resid 47 through 63 removed outlier: 6.725A pdb=" N SER 5 51 " --> pdb=" O ASP 5 47 " (cutoff:3.500A) removed outlier: 5.061A pdb=" N HIS 5 52 " --> pdb=" O ASP 5 48 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N GLY 5 63 " --> pdb=" O CYS 5 59 " (cutoff:3.500A) Processing helix chain '6' and resid 47 through 63 removed outlier: 6.724A pdb=" N SER 6 51 " --> pdb=" O ASP 6 47 " (cutoff:3.500A) removed outlier: 5.061A pdb=" N HIS 6 52 " --> pdb=" O ASP 6 48 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N GLY 6 63 " --> pdb=" O CYS 6 59 " (cutoff:3.500A) Processing helix chain '7' and resid 47 through 63 removed outlier: 6.724A pdb=" N SER 7 51 " --> pdb=" O ASP 7 47 " (cutoff:3.500A) removed outlier: 5.061A pdb=" N HIS 7 52 " --> pdb=" O ASP 7 48 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N GLY 7 63 " --> pdb=" O CYS 7 59 " (cutoff:3.500A) Processing helix chain '8' and resid 47 through 63 removed outlier: 6.725A pdb=" N SER 8 51 " --> pdb=" O ASP 8 47 " (cutoff:3.500A) removed outlier: 5.060A pdb=" N HIS 8 52 " --> pdb=" O ASP 8 48 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N GLY 8 63 " --> pdb=" O CYS 8 59 " (cutoff:3.500A) Processing helix chain '9' and resid 47 through 63 removed outlier: 6.724A pdb=" N SER 9 51 " --> pdb=" O ASP 9 47 " (cutoff:3.500A) removed outlier: 5.061A pdb=" N HIS 9 52 " --> pdb=" O ASP 9 48 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N GLY 9 63 " --> pdb=" O CYS 9 59 " (cutoff:3.500A) Processing helix chain '10' and resid 47 through 63 removed outlier: 6.724A pdb=" N SER10 51 " --> pdb=" O ASP10 47 " (cutoff:3.500A) removed outlier: 5.061A pdb=" N HIS10 52 " --> pdb=" O ASP10 48 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N GLY10 63 " --> pdb=" O CYS10 59 " (cutoff:3.500A) Processing helix chain '11' and resid 47 through 63 removed outlier: 6.724A pdb=" N SER11 51 " --> pdb=" O ASP11 47 " (cutoff:3.500A) removed outlier: 5.061A pdb=" N HIS11 52 " --> pdb=" O ASP11 48 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N GLY11 63 " --> pdb=" O CYS11 59 " (cutoff:3.500A) Processing helix chain '12' and resid 47 through 63 removed outlier: 6.725A pdb=" N SER12 51 " --> pdb=" O ASP12 47 " (cutoff:3.500A) removed outlier: 5.061A pdb=" N HIS12 52 " --> pdb=" O ASP12 48 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N GLY12 63 " --> pdb=" O CYS12 59 " (cutoff:3.500A) Processing helix chain '13' and resid 47 through 63 removed outlier: 6.725A pdb=" N SER13 51 " --> pdb=" O ASP13 47 " (cutoff:3.500A) removed outlier: 5.061A pdb=" N HIS13 52 " --> pdb=" O ASP13 48 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N GLY13 63 " --> pdb=" O CYS13 59 " (cutoff:3.500A) Processing helix chain '14' and resid 47 through 63 removed outlier: 6.724A pdb=" N SER14 51 " --> pdb=" O ASP14 47 " (cutoff:3.500A) removed outlier: 5.061A pdb=" N HIS14 52 " --> pdb=" O ASP14 48 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N GLY14 63 " --> pdb=" O CYS14 59 " (cutoff:3.500A) Processing helix chain '15' and resid 47 through 63 removed outlier: 6.725A pdb=" N SER15 51 " --> pdb=" O ASP15 47 " (cutoff:3.500A) removed outlier: 5.061A pdb=" N HIS15 52 " --> pdb=" O ASP15 48 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N GLY15 63 " --> pdb=" O CYS15 59 " (cutoff:3.500A) Processing helix chain '16' and resid 47 through 63 removed outlier: 6.724A pdb=" N SER16 51 " --> pdb=" O ASP16 47 " (cutoff:3.500A) removed outlier: 5.061A pdb=" N HIS16 52 " --> pdb=" O ASP16 48 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N GLY16 63 " --> pdb=" O CYS16 59 " (cutoff:3.500A) Processing helix chain '17' and resid 47 through 63 removed outlier: 6.724A pdb=" N SER17 51 " --> pdb=" O ASP17 47 " (cutoff:3.500A) removed outlier: 5.060A pdb=" N HIS17 52 " --> pdb=" O ASP17 48 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N GLY17 63 " --> pdb=" O CYS17 59 " (cutoff:3.500A) Processing helix chain '18' and resid 47 through 63 removed outlier: 6.725A pdb=" N SER18 51 " --> pdb=" O ASP18 47 " (cutoff:3.500A) removed outlier: 5.060A pdb=" N HIS18 52 " --> pdb=" O ASP18 48 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N GLY18 63 " --> pdb=" O CYS18 59 " (cutoff:3.500A) Processing helix chain '19' and resid 47 through 63 removed outlier: 6.724A pdb=" N SER19 51 " --> pdb=" O ASP19 47 " (cutoff:3.500A) removed outlier: 5.060A pdb=" N HIS19 52 " --> pdb=" O ASP19 48 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N GLY19 63 " --> pdb=" O CYS19 59 " (cutoff:3.500A) Processing helix chain '20' and resid 47 through 63 removed outlier: 6.724A pdb=" N SER20 51 " --> pdb=" O ASP20 47 " (cutoff:3.500A) removed outlier: 5.061A pdb=" N HIS20 52 " --> pdb=" O ASP20 48 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N GLY20 63 " --> pdb=" O CYS20 59 " (cutoff:3.500A) Processing helix chain '21' and resid 47 through 63 removed outlier: 6.725A pdb=" N SER21 51 " --> pdb=" O ASP21 47 " (cutoff:3.500A) removed outlier: 5.060A pdb=" N HIS21 52 " --> pdb=" O ASP21 48 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N GLY21 63 " --> pdb=" O CYS21 59 " (cutoff:3.500A) Processing helix chain '22' and resid 47 through 63 removed outlier: 6.725A pdb=" N SER22 51 " --> pdb=" O ASP22 47 " (cutoff:3.500A) removed outlier: 5.061A pdb=" N HIS22 52 " --> pdb=" O ASP22 48 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N GLY22 63 " --> pdb=" O CYS22 59 " (cutoff:3.500A) Processing helix chain '23' and resid 47 through 63 removed outlier: 6.725A pdb=" N SER23 51 " --> pdb=" O ASP23 47 " (cutoff:3.500A) removed outlier: 5.060A pdb=" N HIS23 52 " --> pdb=" O ASP23 48 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N GLY23 63 " --> pdb=" O CYS23 59 " (cutoff:3.500A) Processing helix chain '24' and resid 47 through 63 removed outlier: 6.724A pdb=" N SER24 51 " --> pdb=" O ASP24 47 " (cutoff:3.500A) removed outlier: 5.061A pdb=" N HIS24 52 " --> pdb=" O ASP24 48 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N GLY24 63 " --> pdb=" O CYS24 59 " (cutoff:3.500A) Processing helix chain '25' and resid 47 through 63 removed outlier: 6.725A pdb=" N SER25 51 " --> pdb=" O ASP25 47 " (cutoff:3.500A) removed outlier: 5.061A pdb=" N HIS25 52 " --> pdb=" O ASP25 48 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N GLY25 63 " --> pdb=" O CYS25 59 " (cutoff:3.500A) Processing helix chain '26' and resid 47 through 63 removed outlier: 6.724A pdb=" N SER26 51 " --> pdb=" O ASP26 47 " (cutoff:3.500A) removed outlier: 5.061A pdb=" N HIS26 52 " --> pdb=" O ASP26 48 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N GLY26 63 " --> pdb=" O CYS26 59 " (cutoff:3.500A) Processing sheet with id= 1, first strand: chain 'A' and resid 80 through 105 removed outlier: 6.558A pdb=" N GLY A 146 " --> pdb=" O LEU A 82 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'A' and resid 162 through 170 removed outlier: 4.232A pdb=" N THR A 175 " --> pdb=" O ASN A 210 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'B' and resid 80 through 105 removed outlier: 6.557A pdb=" N GLY B 146 " --> pdb=" O LEU B 82 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'B' and resid 162 through 170 removed outlier: 4.231A pdb=" N THR B 175 " --> pdb=" O ASN B 210 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'C' and resid 80 through 105 removed outlier: 6.557A pdb=" N GLY C 146 " --> pdb=" O LEU C 82 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'C' and resid 162 through 170 removed outlier: 4.232A pdb=" N THR C 175 " --> pdb=" O ASN C 210 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'D' and resid 80 through 105 removed outlier: 6.558A pdb=" N GLY D 146 " --> pdb=" O LEU D 82 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'D' and resid 162 through 170 removed outlier: 4.231A pdb=" N THR D 175 " --> pdb=" O ASN D 210 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'E' and resid 80 through 105 removed outlier: 6.558A pdb=" N GLY E 146 " --> pdb=" O LEU E 82 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'E' and resid 162 through 170 removed outlier: 4.230A pdb=" N THR E 175 " --> pdb=" O ASN E 210 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'F' and resid 80 through 105 removed outlier: 6.558A pdb=" N GLY F 146 " --> pdb=" O LEU F 82 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'F' and resid 162 through 170 removed outlier: 4.231A pdb=" N THR F 175 " --> pdb=" O ASN F 210 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'G' and resid 80 through 105 removed outlier: 6.557A pdb=" N GLY G 146 " --> pdb=" O LEU G 82 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'G' and resid 162 through 170 removed outlier: 4.232A pdb=" N THR G 175 " --> pdb=" O ASN G 210 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'H' and resid 80 through 105 removed outlier: 6.558A pdb=" N GLY H 146 " --> pdb=" O LEU H 82 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'H' and resid 162 through 170 removed outlier: 4.231A pdb=" N THR H 175 " --> pdb=" O ASN H 210 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'I' and resid 80 through 105 removed outlier: 6.557A pdb=" N GLY I 146 " --> pdb=" O LEU I 82 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'I' and resid 162 through 170 removed outlier: 4.231A pdb=" N THR I 175 " --> pdb=" O ASN I 210 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'J' and resid 80 through 105 removed outlier: 6.558A pdb=" N GLY J 146 " --> pdb=" O LEU J 82 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'J' and resid 162 through 170 removed outlier: 4.231A pdb=" N THR J 175 " --> pdb=" O ASN J 210 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'K' and resid 80 through 105 removed outlier: 6.558A pdb=" N GLY K 146 " --> pdb=" O LEU K 82 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'K' and resid 162 through 170 removed outlier: 4.231A pdb=" N THR K 175 " --> pdb=" O ASN K 210 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'L' and resid 80 through 105 removed outlier: 6.558A pdb=" N GLY L 146 " --> pdb=" O LEU L 82 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'L' and resid 162 through 170 removed outlier: 4.232A pdb=" N THR L 175 " --> pdb=" O ASN L 210 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'M' and resid 80 through 105 removed outlier: 6.558A pdb=" N GLY M 146 " --> pdb=" O LEU M 82 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'M' and resid 162 through 170 removed outlier: 4.231A pdb=" N THR M 175 " --> pdb=" O ASN M 210 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'N' and resid 80 through 105 removed outlier: 6.558A pdb=" N GLY N 146 " --> pdb=" O LEU N 82 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'N' and resid 162 through 170 removed outlier: 4.231A pdb=" N THR N 175 " --> pdb=" O ASN N 210 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'O' and resid 80 through 105 removed outlier: 6.558A pdb=" N GLY O 146 " --> pdb=" O LEU O 82 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'O' and resid 162 through 170 removed outlier: 4.231A pdb=" N THR O 175 " --> pdb=" O ASN O 210 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'P' and resid 80 through 105 removed outlier: 6.557A pdb=" N GLY P 146 " --> pdb=" O LEU P 82 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'P' and resid 162 through 170 removed outlier: 4.231A pdb=" N THR P 175 " --> pdb=" O ASN P 210 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'Q' and resid 80 through 105 removed outlier: 6.558A pdb=" N GLY Q 146 " --> pdb=" O LEU Q 82 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'Q' and resid 162 through 170 removed outlier: 4.231A pdb=" N THR Q 175 " --> pdb=" O ASN Q 210 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'R' and resid 80 through 105 removed outlier: 6.558A pdb=" N GLY R 146 " --> pdb=" O LEU R 82 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'R' and resid 162 through 170 removed outlier: 4.232A pdb=" N THR R 175 " --> pdb=" O ASN R 210 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'S' and resid 80 through 105 removed outlier: 6.558A pdb=" N GLY S 146 " --> pdb=" O LEU S 82 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'S' and resid 162 through 170 removed outlier: 4.231A pdb=" N THR S 175 " --> pdb=" O ASN S 210 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'T' and resid 80 through 105 removed outlier: 6.557A pdb=" N GLY T 146 " --> pdb=" O LEU T 82 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'T' and resid 162 through 170 removed outlier: 4.231A pdb=" N THR T 175 " --> pdb=" O ASN T 210 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'U' and resid 80 through 105 removed outlier: 6.559A pdb=" N GLY U 146 " --> pdb=" O LEU U 82 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'U' and resid 162 through 170 removed outlier: 4.231A pdb=" N THR U 175 " --> pdb=" O ASN U 210 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'V' and resid 80 through 105 removed outlier: 6.558A pdb=" N GLY V 146 " --> pdb=" O LEU V 82 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'V' and resid 162 through 170 removed outlier: 4.231A pdb=" N THR V 175 " --> pdb=" O ASN V 210 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'W' and resid 80 through 105 removed outlier: 6.557A pdb=" N GLY W 146 " --> pdb=" O LEU W 82 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'W' and resid 162 through 170 removed outlier: 4.232A pdb=" N THR W 175 " --> pdb=" O ASN W 210 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'X' and resid 80 through 105 removed outlier: 6.558A pdb=" N GLY X 146 " --> pdb=" O LEU X 82 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'X' and resid 162 through 170 removed outlier: 4.231A pdb=" N THR X 175 " --> pdb=" O ASN X 210 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'Y' and resid 80 through 105 removed outlier: 6.558A pdb=" N GLY Y 146 " --> pdb=" O LEU Y 82 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'Y' and resid 162 through 170 removed outlier: 4.231A pdb=" N THR Y 175 " --> pdb=" O ASN Y 210 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'Z' and resid 80 through 105 removed outlier: 6.558A pdb=" N GLY Z 146 " --> pdb=" O LEU Z 82 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'Z' and resid 162 through 170 removed outlier: 4.232A pdb=" N THR Z 175 " --> pdb=" O ASN Z 210 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'a' and resid 33 through 40 removed outlier: 4.430A pdb=" N SER a 92 " --> pdb=" O ASP a 104 " (cutoff:3.500A) removed outlier: 6.208A pdb=" N ASP a 104 " --> pdb=" O SER a 92 " (cutoff:3.500A) removed outlier: 7.997A pdb=" N ASN a 161 " --> pdb=" O SER a 109 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'a' and resid 117 through 122 removed outlier: 7.142A pdb=" N ARG a 117 " --> pdb=" O VAL a 143 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N VAL a 143 " --> pdb=" O ARG a 117 " (cutoff:3.500A) removed outlier: 4.775A pdb=" N GLY a 119 " --> pdb=" O ILE a 141 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'a' and resid 183 through 189 removed outlier: 4.846A pdb=" N ASN a 183 " --> pdb=" O VAL a 225 " (cutoff:3.500A) removed outlier: 5.985A pdb=" N ARG a 219 " --> pdb=" O LEU a 189 " (cutoff:3.500A) removed outlier: 6.430A pdb=" N THR a 220 " --> pdb=" O LEU a 216 " (cutoff:3.500A) removed outlier: 6.378A pdb=" N SER a 212 " --> pdb=" O ARG a 224 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'a' and resid 260 through 264 removed outlier: 6.445A pdb=" N SER a 261 " --> pdb=" O ASN a 256 " (cutoff:3.500A) removed outlier: 6.874A pdb=" N SER a 257 " --> pdb=" O ILE a 365 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'a' and resid 269 through 276 removed outlier: 5.006A pdb=" N SER a 272 " --> pdb=" O ARG a 323 " (cutoff:3.500A) removed outlier: 7.129A pdb=" N ARG a 323 " --> pdb=" O SER a 272 " (cutoff:3.500A) removed outlier: 6.573A pdb=" N ALA a 274 " --> pdb=" O SER a 321 " (cutoff:3.500A) removed outlier: 6.820A pdb=" N SER a 321 " --> pdb=" O ALA a 274 " (cutoff:3.500A) removed outlier: 6.258A pdb=" N ALA a 276 " --> pdb=" O LEU a 319 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N LEU a 319 " --> pdb=" O ALA a 276 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'a' and resid 101 through 104 No H-bonds generated for sheet with id= 58 Processing sheet with id= 59, first strand: chain 'a' and resid 135 through 138 removed outlier: 5.296A pdb=" N GLY a 168 " --> pdb=" O GLN a 138 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'b' and resid 33 through 40 removed outlier: 4.430A pdb=" N SER b 92 " --> pdb=" O ASP b 104 " (cutoff:3.500A) removed outlier: 6.208A pdb=" N ASP b 104 " --> pdb=" O SER b 92 " (cutoff:3.500A) removed outlier: 7.997A pdb=" N ASN b 161 " --> pdb=" O SER b 109 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'b' and resid 117 through 122 removed outlier: 7.142A pdb=" N ARG b 117 " --> pdb=" O VAL b 143 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N VAL b 143 " --> pdb=" O ARG b 117 " (cutoff:3.500A) removed outlier: 4.775A pdb=" N GLY b 119 " --> pdb=" O ILE b 141 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'b' and resid 183 through 189 removed outlier: 4.846A pdb=" N ASN b 183 " --> pdb=" O VAL b 225 " (cutoff:3.500A) removed outlier: 5.985A pdb=" N ARG b 219 " --> pdb=" O LEU b 189 " (cutoff:3.500A) removed outlier: 6.430A pdb=" N THR b 220 " --> pdb=" O LEU b 216 " (cutoff:3.500A) removed outlier: 6.378A pdb=" N SER b 212 " --> pdb=" O ARG b 224 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'b' and resid 260 through 264 removed outlier: 6.445A pdb=" N SER b 261 " --> pdb=" O ASN b 256 " (cutoff:3.500A) removed outlier: 6.873A pdb=" N SER b 257 " --> pdb=" O ILE b 365 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'b' and resid 269 through 276 removed outlier: 5.006A pdb=" N SER b 272 " --> pdb=" O ARG b 323 " (cutoff:3.500A) removed outlier: 7.130A pdb=" N ARG b 323 " --> pdb=" O SER b 272 " (cutoff:3.500A) removed outlier: 6.573A pdb=" N ALA b 274 " --> pdb=" O SER b 321 " (cutoff:3.500A) removed outlier: 6.820A pdb=" N SER b 321 " --> pdb=" O ALA b 274 " (cutoff:3.500A) removed outlier: 6.257A pdb=" N ALA b 276 " --> pdb=" O LEU b 319 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N LEU b 319 " --> pdb=" O ALA b 276 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'b' and resid 101 through 104 No H-bonds generated for sheet with id= 65 Processing sheet with id= 66, first strand: chain 'b' and resid 135 through 138 removed outlier: 5.296A pdb=" N GLY b 168 " --> pdb=" O GLN b 138 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'c' and resid 33 through 40 removed outlier: 4.431A pdb=" N SER c 92 " --> pdb=" O ASP c 104 " (cutoff:3.500A) removed outlier: 6.208A pdb=" N ASP c 104 " --> pdb=" O SER c 92 " (cutoff:3.500A) removed outlier: 7.996A pdb=" N ASN c 161 " --> pdb=" O SER c 109 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'c' and resid 117 through 122 removed outlier: 7.143A pdb=" N ARG c 117 " --> pdb=" O VAL c 143 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N VAL c 143 " --> pdb=" O ARG c 117 " (cutoff:3.500A) removed outlier: 4.775A pdb=" N GLY c 119 " --> pdb=" O ILE c 141 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'c' and resid 183 through 189 removed outlier: 4.846A pdb=" N ASN c 183 " --> pdb=" O VAL c 225 " (cutoff:3.500A) removed outlier: 5.984A pdb=" N ARG c 219 " --> pdb=" O LEU c 189 " (cutoff:3.500A) removed outlier: 6.430A pdb=" N THR c 220 " --> pdb=" O LEU c 216 " (cutoff:3.500A) removed outlier: 6.377A pdb=" N SER c 212 " --> pdb=" O ARG c 224 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'c' and resid 260 through 264 removed outlier: 6.445A pdb=" N SER c 261 " --> pdb=" O ASN c 256 " (cutoff:3.500A) removed outlier: 6.874A pdb=" N SER c 257 " --> pdb=" O ILE c 365 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain 'c' and resid 269 through 276 removed outlier: 5.007A pdb=" N SER c 272 " --> pdb=" O ARG c 323 " (cutoff:3.500A) removed outlier: 7.130A pdb=" N ARG c 323 " --> pdb=" O SER c 272 " (cutoff:3.500A) removed outlier: 6.574A pdb=" N ALA c 274 " --> pdb=" O SER c 321 " (cutoff:3.500A) removed outlier: 6.820A pdb=" N SER c 321 " --> pdb=" O ALA c 274 " (cutoff:3.500A) removed outlier: 6.257A pdb=" N ALA c 276 " --> pdb=" O LEU c 319 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N LEU c 319 " --> pdb=" O ALA c 276 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'c' and resid 101 through 104 No H-bonds generated for sheet with id= 72 Processing sheet with id= 73, first strand: chain 'c' and resid 135 through 138 removed outlier: 5.295A pdb=" N GLY c 168 " --> pdb=" O GLN c 138 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain 'd' and resid 33 through 40 removed outlier: 4.431A pdb=" N SER d 92 " --> pdb=" O ASP d 104 " (cutoff:3.500A) removed outlier: 6.208A pdb=" N ASP d 104 " --> pdb=" O SER d 92 " (cutoff:3.500A) removed outlier: 7.997A pdb=" N ASN d 161 " --> pdb=" O SER d 109 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain 'd' and resid 117 through 122 removed outlier: 7.143A pdb=" N ARG d 117 " --> pdb=" O VAL d 143 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N VAL d 143 " --> pdb=" O ARG d 117 " (cutoff:3.500A) removed outlier: 4.775A pdb=" N GLY d 119 " --> pdb=" O ILE d 141 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain 'd' and resid 183 through 189 removed outlier: 4.846A pdb=" N ASN d 183 " --> pdb=" O VAL d 225 " (cutoff:3.500A) removed outlier: 5.985A pdb=" N ARG d 219 " --> pdb=" O LEU d 189 " (cutoff:3.500A) removed outlier: 6.430A pdb=" N THR d 220 " --> pdb=" O LEU d 216 " (cutoff:3.500A) removed outlier: 6.377A pdb=" N SER d 212 " --> pdb=" O ARG d 224 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain 'd' and resid 260 through 264 removed outlier: 6.445A pdb=" N SER d 261 " --> pdb=" O ASN d 256 " (cutoff:3.500A) removed outlier: 6.875A pdb=" N SER d 257 " --> pdb=" O ILE d 365 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain 'd' and resid 269 through 276 removed outlier: 5.006A pdb=" N SER d 272 " --> pdb=" O ARG d 323 " (cutoff:3.500A) removed outlier: 7.129A pdb=" N ARG d 323 " --> pdb=" O SER d 272 " (cutoff:3.500A) removed outlier: 6.573A pdb=" N ALA d 274 " --> pdb=" O SER d 321 " (cutoff:3.500A) removed outlier: 6.820A pdb=" N SER d 321 " --> pdb=" O ALA d 274 " (cutoff:3.500A) removed outlier: 6.257A pdb=" N ALA d 276 " --> pdb=" O LEU d 319 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N LEU d 319 " --> pdb=" O ALA d 276 " (cutoff:3.500A) Processing sheet with id= 79, first strand: chain 'd' and resid 101 through 104 No H-bonds generated for sheet with id= 79 Processing sheet with id= 80, first strand: chain 'd' and resid 135 through 138 removed outlier: 5.295A pdb=" N GLY d 168 " --> pdb=" O GLN d 138 " (cutoff:3.500A) Processing sheet with id= 81, first strand: chain 'e' and resid 33 through 40 removed outlier: 4.431A pdb=" N SER e 92 " --> pdb=" O ASP e 104 " (cutoff:3.500A) removed outlier: 6.209A pdb=" N ASP e 104 " --> pdb=" O SER e 92 " (cutoff:3.500A) removed outlier: 7.997A pdb=" N ASN e 161 " --> pdb=" O SER e 109 " (cutoff:3.500A) Processing sheet with id= 82, first strand: chain 'e' and resid 117 through 122 removed outlier: 7.143A pdb=" N ARG e 117 " --> pdb=" O VAL e 143 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N VAL e 143 " --> pdb=" O ARG e 117 " (cutoff:3.500A) removed outlier: 4.775A pdb=" N GLY e 119 " --> pdb=" O ILE e 141 " (cutoff:3.500A) Processing sheet with id= 83, first strand: chain 'e' and resid 183 through 189 removed outlier: 4.846A pdb=" N ASN e 183 " --> pdb=" O VAL e 225 " (cutoff:3.500A) removed outlier: 5.985A pdb=" N ARG e 219 " --> pdb=" O LEU e 189 " (cutoff:3.500A) removed outlier: 6.430A pdb=" N THR e 220 " --> pdb=" O LEU e 216 " (cutoff:3.500A) removed outlier: 6.379A pdb=" N SER e 212 " --> pdb=" O ARG e 224 " (cutoff:3.500A) Processing sheet with id= 84, first strand: chain 'e' and resid 260 through 264 removed outlier: 6.445A pdb=" N SER e 261 " --> pdb=" O ASN e 256 " (cutoff:3.500A) removed outlier: 6.873A pdb=" N SER e 257 " --> pdb=" O ILE e 365 " (cutoff:3.500A) Processing sheet with id= 85, first strand: chain 'e' and resid 269 through 276 removed outlier: 5.007A pdb=" N SER e 272 " --> pdb=" O ARG e 323 " (cutoff:3.500A) removed outlier: 7.129A pdb=" N ARG e 323 " --> pdb=" O SER e 272 " (cutoff:3.500A) removed outlier: 6.573A pdb=" N ALA e 274 " --> pdb=" O SER e 321 " (cutoff:3.500A) removed outlier: 6.821A pdb=" N SER e 321 " --> pdb=" O ALA e 274 " (cutoff:3.500A) removed outlier: 6.257A pdb=" N ALA e 276 " --> pdb=" O LEU e 319 " (cutoff:3.500A) removed outlier: 6.304A pdb=" N LEU e 319 " --> pdb=" O ALA e 276 " (cutoff:3.500A) Processing sheet with id= 86, first strand: chain 'e' and resid 101 through 104 No H-bonds generated for sheet with id= 86 Processing sheet with id= 87, first strand: chain 'e' and resid 135 through 138 removed outlier: 5.295A pdb=" N GLY e 168 " --> pdb=" O GLN e 138 " (cutoff:3.500A) Processing sheet with id= 88, first strand: chain 'f' and resid 33 through 40 removed outlier: 4.431A pdb=" N SER f 92 " --> pdb=" O ASP f 104 " (cutoff:3.500A) removed outlier: 6.208A pdb=" N ASP f 104 " --> pdb=" O SER f 92 " (cutoff:3.500A) removed outlier: 7.997A pdb=" N ASN f 161 " --> pdb=" O SER f 109 " (cutoff:3.500A) Processing sheet with id= 89, first strand: chain 'f' and resid 117 through 122 removed outlier: 7.143A pdb=" N ARG f 117 " --> pdb=" O VAL f 143 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N VAL f 143 " --> pdb=" O ARG f 117 " (cutoff:3.500A) removed outlier: 4.774A pdb=" N GLY f 119 " --> pdb=" O ILE f 141 " (cutoff:3.500A) Processing sheet with id= 90, first strand: chain 'f' and resid 183 through 189 removed outlier: 4.845A pdb=" N ASN f 183 " --> pdb=" O VAL f 225 " (cutoff:3.500A) removed outlier: 5.985A pdb=" N ARG f 219 " --> pdb=" O LEU f 189 " (cutoff:3.500A) removed outlier: 6.430A pdb=" N THR f 220 " --> pdb=" O LEU f 216 " (cutoff:3.500A) removed outlier: 6.378A pdb=" N SER f 212 " --> pdb=" O ARG f 224 " (cutoff:3.500A) Processing sheet with id= 91, first strand: chain 'f' and resid 260 through 264 removed outlier: 6.445A pdb=" N SER f 261 " --> pdb=" O ASN f 256 " (cutoff:3.500A) removed outlier: 6.874A pdb=" N SER f 257 " --> pdb=" O ILE f 365 " (cutoff:3.500A) Processing sheet with id= 92, first strand: chain 'f' and resid 269 through 276 removed outlier: 5.006A pdb=" N SER f 272 " --> pdb=" O ARG f 323 " (cutoff:3.500A) removed outlier: 7.129A pdb=" N ARG f 323 " --> pdb=" O SER f 272 " (cutoff:3.500A) removed outlier: 6.573A pdb=" N ALA f 274 " --> pdb=" O SER f 321 " (cutoff:3.500A) removed outlier: 6.821A pdb=" N SER f 321 " --> pdb=" O ALA f 274 " (cutoff:3.500A) removed outlier: 6.257A pdb=" N ALA f 276 " --> pdb=" O LEU f 319 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N LEU f 319 " --> pdb=" O ALA f 276 " (cutoff:3.500A) Processing sheet with id= 93, first strand: chain 'f' and resid 101 through 104 No H-bonds generated for sheet with id= 93 Processing sheet with id= 94, first strand: chain 'f' and resid 135 through 138 removed outlier: 5.295A pdb=" N GLY f 168 " --> pdb=" O GLN f 138 " (cutoff:3.500A) Processing sheet with id= 95, first strand: chain 'g' and resid 33 through 40 removed outlier: 4.430A pdb=" N SER g 92 " --> pdb=" O ASP g 104 " (cutoff:3.500A) removed outlier: 6.208A pdb=" N ASP g 104 " --> pdb=" O SER g 92 " (cutoff:3.500A) removed outlier: 7.996A pdb=" N ASN g 161 " --> pdb=" O SER g 109 " (cutoff:3.500A) Processing sheet with id= 96, first strand: chain 'g' and resid 117 through 122 removed outlier: 7.143A pdb=" N ARG g 117 " --> pdb=" O VAL g 143 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N VAL g 143 " --> pdb=" O ARG g 117 " (cutoff:3.500A) removed outlier: 4.775A pdb=" N GLY g 119 " --> pdb=" O ILE g 141 " (cutoff:3.500A) Processing sheet with id= 97, first strand: chain 'g' and resid 183 through 189 removed outlier: 4.845A pdb=" N ASN g 183 " --> pdb=" O VAL g 225 " (cutoff:3.500A) removed outlier: 5.985A pdb=" N ARG g 219 " --> pdb=" O LEU g 189 " (cutoff:3.500A) removed outlier: 6.430A pdb=" N THR g 220 " --> pdb=" O LEU g 216 " (cutoff:3.500A) removed outlier: 6.377A pdb=" N SER g 212 " --> pdb=" O ARG g 224 " (cutoff:3.500A) Processing sheet with id= 98, first strand: chain 'g' and resid 260 through 264 removed outlier: 6.445A pdb=" N SER g 261 " --> pdb=" O ASN g 256 " (cutoff:3.500A) removed outlier: 6.874A pdb=" N SER g 257 " --> pdb=" O ILE g 365 " (cutoff:3.500A) Processing sheet with id= 99, first strand: chain 'g' and resid 269 through 276 removed outlier: 5.006A pdb=" N SER g 272 " --> pdb=" O ARG g 323 " (cutoff:3.500A) removed outlier: 7.129A pdb=" N ARG g 323 " --> pdb=" O SER g 272 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N ALA g 274 " --> pdb=" O SER g 321 " (cutoff:3.500A) removed outlier: 6.821A pdb=" N SER g 321 " --> pdb=" O ALA g 274 " (cutoff:3.500A) removed outlier: 6.257A pdb=" N ALA g 276 " --> pdb=" O LEU g 319 " (cutoff:3.500A) removed outlier: 6.304A pdb=" N LEU g 319 " --> pdb=" O ALA g 276 " (cutoff:3.500A) Processing sheet with id=100, first strand: chain 'g' and resid 101 through 104 No H-bonds generated for sheet with id=100 Processing sheet with id=101, first strand: chain 'g' and resid 135 through 138 removed outlier: 5.296A pdb=" N GLY g 168 " --> pdb=" O GLN g 138 " (cutoff:3.500A) Processing sheet with id=102, first strand: chain 'h' and resid 33 through 40 removed outlier: 4.431A pdb=" N SER h 92 " --> pdb=" O ASP h 104 " (cutoff:3.500A) removed outlier: 6.208A pdb=" N ASP h 104 " --> pdb=" O SER h 92 " (cutoff:3.500A) removed outlier: 7.997A pdb=" N ASN h 161 " --> pdb=" O SER h 109 " (cutoff:3.500A) Processing sheet with id=103, first strand: chain 'h' and resid 117 through 122 removed outlier: 7.142A pdb=" N ARG h 117 " --> pdb=" O VAL h 143 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N VAL h 143 " --> pdb=" O ARG h 117 " (cutoff:3.500A) removed outlier: 4.775A pdb=" N GLY h 119 " --> pdb=" O ILE h 141 " (cutoff:3.500A) Processing sheet with id=104, first strand: chain 'h' and resid 183 through 189 removed outlier: 4.845A pdb=" N ASN h 183 " --> pdb=" O VAL h 225 " (cutoff:3.500A) removed outlier: 5.985A pdb=" N ARG h 219 " --> pdb=" O LEU h 189 " (cutoff:3.500A) removed outlier: 6.430A pdb=" N THR h 220 " --> pdb=" O LEU h 216 " (cutoff:3.500A) removed outlier: 6.378A pdb=" N SER h 212 " --> pdb=" O ARG h 224 " (cutoff:3.500A) Processing sheet with id=105, first strand: chain 'h' and resid 260 through 264 removed outlier: 6.445A pdb=" N SER h 261 " --> pdb=" O ASN h 256 " (cutoff:3.500A) removed outlier: 6.875A pdb=" N SER h 257 " --> pdb=" O ILE h 365 " (cutoff:3.500A) Processing sheet with id=106, first strand: chain 'h' and resid 269 through 276 removed outlier: 5.006A pdb=" N SER h 272 " --> pdb=" O ARG h 323 " (cutoff:3.500A) removed outlier: 7.130A pdb=" N ARG h 323 " --> pdb=" O SER h 272 " (cutoff:3.500A) removed outlier: 6.573A pdb=" N ALA h 274 " --> pdb=" O SER h 321 " (cutoff:3.500A) removed outlier: 6.821A pdb=" N SER h 321 " --> pdb=" O ALA h 274 " (cutoff:3.500A) removed outlier: 6.257A pdb=" N ALA h 276 " --> pdb=" O LEU h 319 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N LEU h 319 " --> pdb=" O ALA h 276 " (cutoff:3.500A) Processing sheet with id=107, first strand: chain 'h' and resid 101 through 104 No H-bonds generated for sheet with id=107 Processing sheet with id=108, first strand: chain 'h' and resid 135 through 138 removed outlier: 5.296A pdb=" N GLY h 168 " --> pdb=" O GLN h 138 " (cutoff:3.500A) Processing sheet with id=109, first strand: chain 'i' and resid 33 through 40 removed outlier: 4.431A pdb=" N SER i 92 " --> pdb=" O ASP i 104 " (cutoff:3.500A) removed outlier: 6.208A pdb=" N ASP i 104 " --> pdb=" O SER i 92 " (cutoff:3.500A) removed outlier: 7.996A pdb=" N ASN i 161 " --> pdb=" O SER i 109 " (cutoff:3.500A) Processing sheet with id=110, first strand: chain 'i' and resid 117 through 122 removed outlier: 7.143A pdb=" N ARG i 117 " --> pdb=" O VAL i 143 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N VAL i 143 " --> pdb=" O ARG i 117 " (cutoff:3.500A) removed outlier: 4.775A pdb=" N GLY i 119 " --> pdb=" O ILE i 141 " (cutoff:3.500A) Processing sheet with id=111, first strand: chain 'i' and resid 183 through 189 removed outlier: 4.846A pdb=" N ASN i 183 " --> pdb=" O VAL i 225 " (cutoff:3.500A) removed outlier: 5.985A pdb=" N ARG i 219 " --> pdb=" O LEU i 189 " (cutoff:3.500A) removed outlier: 6.430A pdb=" N THR i 220 " --> pdb=" O LEU i 216 " (cutoff:3.500A) removed outlier: 6.378A pdb=" N SER i 212 " --> pdb=" O ARG i 224 " (cutoff:3.500A) Processing sheet with id=112, first strand: chain 'i' and resid 260 through 264 removed outlier: 6.445A pdb=" N SER i 261 " --> pdb=" O ASN i 256 " (cutoff:3.500A) removed outlier: 6.874A pdb=" N SER i 257 " --> pdb=" O ILE i 365 " (cutoff:3.500A) Processing sheet with id=113, first strand: chain 'i' and resid 269 through 276 removed outlier: 5.006A pdb=" N SER i 272 " --> pdb=" O ARG i 323 " (cutoff:3.500A) removed outlier: 7.130A pdb=" N ARG i 323 " --> pdb=" O SER i 272 " (cutoff:3.500A) removed outlier: 6.573A pdb=" N ALA i 274 " --> pdb=" O SER i 321 " (cutoff:3.500A) removed outlier: 6.820A pdb=" N SER i 321 " --> pdb=" O ALA i 274 " (cutoff:3.500A) removed outlier: 6.258A pdb=" N ALA i 276 " --> pdb=" O LEU i 319 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N LEU i 319 " --> pdb=" O ALA i 276 " (cutoff:3.500A) Processing sheet with id=114, first strand: chain 'i' and resid 101 through 104 No H-bonds generated for sheet with id=114 Processing sheet with id=115, first strand: chain 'i' and resid 135 through 138 removed outlier: 5.297A pdb=" N GLY i 168 " --> pdb=" O GLN i 138 " (cutoff:3.500A) Processing sheet with id=116, first strand: chain 'j' and resid 33 through 40 removed outlier: 4.430A pdb=" N SER j 92 " --> pdb=" O ASP j 104 " (cutoff:3.500A) removed outlier: 6.208A pdb=" N ASP j 104 " --> pdb=" O SER j 92 " (cutoff:3.500A) removed outlier: 7.995A pdb=" N ASN j 161 " --> pdb=" O SER j 109 " (cutoff:3.500A) Processing sheet with id=117, first strand: chain 'j' and resid 117 through 122 removed outlier: 7.142A pdb=" N ARG j 117 " --> pdb=" O VAL j 143 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N VAL j 143 " --> pdb=" O ARG j 117 " (cutoff:3.500A) removed outlier: 4.775A pdb=" N GLY j 119 " --> pdb=" O ILE j 141 " (cutoff:3.500A) Processing sheet with id=118, first strand: chain 'j' and resid 183 through 189 removed outlier: 4.846A pdb=" N ASN j 183 " --> pdb=" O VAL j 225 " (cutoff:3.500A) removed outlier: 5.985A pdb=" N ARG j 219 " --> pdb=" O LEU j 189 " (cutoff:3.500A) removed outlier: 6.430A pdb=" N THR j 220 " --> pdb=" O LEU j 216 " (cutoff:3.500A) removed outlier: 6.378A pdb=" N SER j 212 " --> pdb=" O ARG j 224 " (cutoff:3.500A) Processing sheet with id=119, first strand: chain 'j' and resid 260 through 264 removed outlier: 6.445A pdb=" N SER j 261 " --> pdb=" O ASN j 256 " (cutoff:3.500A) removed outlier: 6.874A pdb=" N SER j 257 " --> pdb=" O ILE j 365 " (cutoff:3.500A) Processing sheet with id=120, first strand: chain 'j' and resid 269 through 276 removed outlier: 5.007A pdb=" N SER j 272 " --> pdb=" O ARG j 323 " (cutoff:3.500A) removed outlier: 7.130A pdb=" N ARG j 323 " --> pdb=" O SER j 272 " (cutoff:3.500A) removed outlier: 6.573A pdb=" N ALA j 274 " --> pdb=" O SER j 321 " (cutoff:3.500A) removed outlier: 6.821A pdb=" N SER j 321 " --> pdb=" O ALA j 274 " (cutoff:3.500A) removed outlier: 6.257A pdb=" N ALA j 276 " --> pdb=" O LEU j 319 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N LEU j 319 " --> pdb=" O ALA j 276 " (cutoff:3.500A) Processing sheet with id=121, first strand: chain 'j' and resid 101 through 104 No H-bonds generated for sheet with id=121 Processing sheet with id=122, first strand: chain 'j' and resid 135 through 138 removed outlier: 5.296A pdb=" N GLY j 168 " --> pdb=" O GLN j 138 " (cutoff:3.500A) Processing sheet with id=123, first strand: chain 'k' and resid 33 through 40 removed outlier: 4.431A pdb=" N SER k 92 " --> pdb=" O ASP k 104 " (cutoff:3.500A) removed outlier: 6.209A pdb=" N ASP k 104 " --> pdb=" O SER k 92 " (cutoff:3.500A) removed outlier: 7.997A pdb=" N ASN k 161 " --> pdb=" O SER k 109 " (cutoff:3.500A) Processing sheet with id=124, first strand: chain 'k' and resid 117 through 122 removed outlier: 7.143A pdb=" N ARG k 117 " --> pdb=" O VAL k 143 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N VAL k 143 " --> pdb=" O ARG k 117 " (cutoff:3.500A) removed outlier: 4.774A pdb=" N GLY k 119 " --> pdb=" O ILE k 141 " (cutoff:3.500A) Processing sheet with id=125, first strand: chain 'k' and resid 183 through 189 removed outlier: 4.845A pdb=" N ASN k 183 " --> pdb=" O VAL k 225 " (cutoff:3.500A) removed outlier: 5.985A pdb=" N ARG k 219 " --> pdb=" O LEU k 189 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N THR k 220 " --> pdb=" O LEU k 216 " (cutoff:3.500A) removed outlier: 6.379A pdb=" N SER k 212 " --> pdb=" O ARG k 224 " (cutoff:3.500A) Processing sheet with id=126, first strand: chain 'k' and resid 260 through 264 removed outlier: 6.445A pdb=" N SER k 261 " --> pdb=" O ASN k 256 " (cutoff:3.500A) removed outlier: 6.874A pdb=" N SER k 257 " --> pdb=" O ILE k 365 " (cutoff:3.500A) Processing sheet with id=127, first strand: chain 'k' and resid 269 through 276 removed outlier: 5.007A pdb=" N SER k 272 " --> pdb=" O ARG k 323 " (cutoff:3.500A) removed outlier: 7.130A pdb=" N ARG k 323 " --> pdb=" O SER k 272 " (cutoff:3.500A) removed outlier: 6.574A pdb=" N ALA k 274 " --> pdb=" O SER k 321 " (cutoff:3.500A) removed outlier: 6.820A pdb=" N SER k 321 " --> pdb=" O ALA k 274 " (cutoff:3.500A) removed outlier: 6.258A pdb=" N ALA k 276 " --> pdb=" O LEU k 319 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N LEU k 319 " --> pdb=" O ALA k 276 " (cutoff:3.500A) Processing sheet with id=128, first strand: chain 'k' and resid 101 through 104 No H-bonds generated for sheet with id=128 Processing sheet with id=129, first strand: chain 'k' and resid 135 through 138 removed outlier: 5.296A pdb=" N GLY k 168 " --> pdb=" O GLN k 138 " (cutoff:3.500A) Processing sheet with id=130, first strand: chain 'l' and resid 33 through 40 removed outlier: 4.430A pdb=" N SER l 92 " --> pdb=" O ASP l 104 " (cutoff:3.500A) removed outlier: 6.208A pdb=" N ASP l 104 " --> pdb=" O SER l 92 " (cutoff:3.500A) removed outlier: 7.996A pdb=" N ASN l 161 " --> pdb=" O SER l 109 " (cutoff:3.500A) Processing sheet with id=131, first strand: chain 'l' and resid 117 through 122 removed outlier: 7.143A pdb=" N ARG l 117 " --> pdb=" O VAL l 143 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N VAL l 143 " --> pdb=" O ARG l 117 " (cutoff:3.500A) removed outlier: 4.774A pdb=" N GLY l 119 " --> pdb=" O ILE l 141 " (cutoff:3.500A) Processing sheet with id=132, first strand: chain 'l' and resid 183 through 189 removed outlier: 4.846A pdb=" N ASN l 183 " --> pdb=" O VAL l 225 " (cutoff:3.500A) removed outlier: 5.985A pdb=" N ARG l 219 " --> pdb=" O LEU l 189 " (cutoff:3.500A) removed outlier: 6.430A pdb=" N THR l 220 " --> pdb=" O LEU l 216 " (cutoff:3.500A) removed outlier: 6.377A pdb=" N SER l 212 " --> pdb=" O ARG l 224 " (cutoff:3.500A) Processing sheet with id=133, first strand: chain 'l' and resid 260 through 264 removed outlier: 6.444A pdb=" N SER l 261 " --> pdb=" O ASN l 256 " (cutoff:3.500A) removed outlier: 6.875A pdb=" N SER l 257 " --> pdb=" O ILE l 365 " (cutoff:3.500A) Processing sheet with id=134, first strand: chain 'l' and resid 269 through 276 removed outlier: 5.006A pdb=" N SER l 272 " --> pdb=" O ARG l 323 " (cutoff:3.500A) removed outlier: 7.130A pdb=" N ARG l 323 " --> pdb=" O SER l 272 " (cutoff:3.500A) removed outlier: 6.573A pdb=" N ALA l 274 " --> pdb=" O SER l 321 " (cutoff:3.500A) removed outlier: 6.820A pdb=" N SER l 321 " --> pdb=" O ALA l 274 " (cutoff:3.500A) removed outlier: 6.258A pdb=" N ALA l 276 " --> pdb=" O LEU l 319 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N LEU l 319 " --> pdb=" O ALA l 276 " (cutoff:3.500A) Processing sheet with id=135, first strand: chain 'l' and resid 101 through 104 No H-bonds generated for sheet with id=135 Processing sheet with id=136, first strand: chain 'l' and resid 135 through 138 removed outlier: 5.295A pdb=" N GLY l 168 " --> pdb=" O GLN l 138 " (cutoff:3.500A) Processing sheet with id=137, first strand: chain 'm' and resid 33 through 40 removed outlier: 4.430A pdb=" N SER m 92 " --> pdb=" O ASP m 104 " (cutoff:3.500A) removed outlier: 6.208A pdb=" N ASP m 104 " --> pdb=" O SER m 92 " (cutoff:3.500A) removed outlier: 7.996A pdb=" N ASN m 161 " --> pdb=" O SER m 109 " (cutoff:3.500A) Processing sheet with id=138, first strand: chain 'm' and resid 117 through 122 removed outlier: 7.143A pdb=" N ARG m 117 " --> pdb=" O VAL m 143 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N VAL m 143 " --> pdb=" O ARG m 117 " (cutoff:3.500A) removed outlier: 4.775A pdb=" N GLY m 119 " --> pdb=" O ILE m 141 " (cutoff:3.500A) Processing sheet with id=139, first strand: chain 'm' and resid 183 through 189 removed outlier: 4.846A pdb=" N ASN m 183 " --> pdb=" O VAL m 225 " (cutoff:3.500A) removed outlier: 5.984A pdb=" N ARG m 219 " --> pdb=" O LEU m 189 " (cutoff:3.500A) removed outlier: 6.430A pdb=" N THR m 220 " --> pdb=" O LEU m 216 " (cutoff:3.500A) removed outlier: 6.378A pdb=" N SER m 212 " --> pdb=" O ARG m 224 " (cutoff:3.500A) Processing sheet with id=140, first strand: chain 'm' and resid 260 through 264 removed outlier: 6.445A pdb=" N SER m 261 " --> pdb=" O ASN m 256 " (cutoff:3.500A) removed outlier: 6.873A pdb=" N SER m 257 " --> pdb=" O ILE m 365 " (cutoff:3.500A) Processing sheet with id=141, first strand: chain 'm' and resid 269 through 276 removed outlier: 5.006A pdb=" N SER m 272 " --> pdb=" O ARG m 323 " (cutoff:3.500A) removed outlier: 7.130A pdb=" N ARG m 323 " --> pdb=" O SER m 272 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N ALA m 274 " --> pdb=" O SER m 321 " (cutoff:3.500A) removed outlier: 6.820A pdb=" N SER m 321 " --> pdb=" O ALA m 274 " (cutoff:3.500A) removed outlier: 6.257A pdb=" N ALA m 276 " --> pdb=" O LEU m 319 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N LEU m 319 " --> pdb=" O ALA m 276 " (cutoff:3.500A) Processing sheet with id=142, first strand: chain 'm' and resid 101 through 104 No H-bonds generated for sheet with id=142 Processing sheet with id=143, first strand: chain 'm' and resid 135 through 138 removed outlier: 5.295A pdb=" N GLY m 168 " --> pdb=" O GLN m 138 " (cutoff:3.500A) Processing sheet with id=144, first strand: chain 'n' and resid 33 through 40 removed outlier: 4.430A pdb=" N SER n 92 " --> pdb=" O ASP n 104 " (cutoff:3.500A) removed outlier: 6.207A pdb=" N ASP n 104 " --> pdb=" O SER n 92 " (cutoff:3.500A) removed outlier: 7.997A pdb=" N ASN n 161 " --> pdb=" O SER n 109 " (cutoff:3.500A) Processing sheet with id=145, first strand: chain 'n' and resid 117 through 122 removed outlier: 7.143A pdb=" N ARG n 117 " --> pdb=" O VAL n 143 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N VAL n 143 " --> pdb=" O ARG n 117 " (cutoff:3.500A) removed outlier: 4.775A pdb=" N GLY n 119 " --> pdb=" O ILE n 141 " (cutoff:3.500A) Processing sheet with id=146, first strand: chain 'n' and resid 183 through 189 removed outlier: 4.845A pdb=" N ASN n 183 " --> pdb=" O VAL n 225 " (cutoff:3.500A) removed outlier: 5.985A pdb=" N ARG n 219 " --> pdb=" O LEU n 189 " (cutoff:3.500A) removed outlier: 6.430A pdb=" N THR n 220 " --> pdb=" O LEU n 216 " (cutoff:3.500A) removed outlier: 6.378A pdb=" N SER n 212 " --> pdb=" O ARG n 224 " (cutoff:3.500A) Processing sheet with id=147, first strand: chain 'n' and resid 260 through 264 removed outlier: 6.445A pdb=" N SER n 261 " --> pdb=" O ASN n 256 " (cutoff:3.500A) removed outlier: 6.874A pdb=" N SER n 257 " --> pdb=" O ILE n 365 " (cutoff:3.500A) Processing sheet with id=148, first strand: chain 'n' and resid 269 through 276 removed outlier: 5.007A pdb=" N SER n 272 " --> pdb=" O ARG n 323 " (cutoff:3.500A) removed outlier: 7.130A pdb=" N ARG n 323 " --> pdb=" O SER n 272 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N ALA n 274 " --> pdb=" O SER n 321 " (cutoff:3.500A) removed outlier: 6.821A pdb=" N SER n 321 " --> pdb=" O ALA n 274 " (cutoff:3.500A) removed outlier: 6.257A pdb=" N ALA n 276 " --> pdb=" O LEU n 319 " (cutoff:3.500A) removed outlier: 6.304A pdb=" N LEU n 319 " --> pdb=" O ALA n 276 " (cutoff:3.500A) Processing sheet with id=149, first strand: chain 'n' and resid 101 through 104 No H-bonds generated for sheet with id=149 Processing sheet with id=150, first strand: chain 'n' and resid 135 through 138 removed outlier: 5.296A pdb=" N GLY n 168 " --> pdb=" O GLN n 138 " (cutoff:3.500A) Processing sheet with id=151, first strand: chain 'o' and resid 33 through 40 removed outlier: 4.430A pdb=" N SER o 92 " --> pdb=" O ASP o 104 " (cutoff:3.500A) removed outlier: 6.208A pdb=" N ASP o 104 " --> pdb=" O SER o 92 " (cutoff:3.500A) removed outlier: 7.996A pdb=" N ASN o 161 " --> pdb=" O SER o 109 " (cutoff:3.500A) Processing sheet with id=152, first strand: chain 'o' and resid 117 through 122 removed outlier: 7.143A pdb=" N ARG o 117 " --> pdb=" O VAL o 143 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N VAL o 143 " --> pdb=" O ARG o 117 " (cutoff:3.500A) removed outlier: 4.775A pdb=" N GLY o 119 " --> pdb=" O ILE o 141 " (cutoff:3.500A) Processing sheet with id=153, first strand: chain 'o' and resid 183 through 189 removed outlier: 4.846A pdb=" N ASN o 183 " --> pdb=" O VAL o 225 " (cutoff:3.500A) removed outlier: 5.984A pdb=" N ARG o 219 " --> pdb=" O LEU o 189 " (cutoff:3.500A) removed outlier: 6.430A pdb=" N THR o 220 " --> pdb=" O LEU o 216 " (cutoff:3.500A) removed outlier: 6.379A pdb=" N SER o 212 " --> pdb=" O ARG o 224 " (cutoff:3.500A) Processing sheet with id=154, first strand: chain 'o' and resid 260 through 264 removed outlier: 6.445A pdb=" N SER o 261 " --> pdb=" O ASN o 256 " (cutoff:3.500A) removed outlier: 6.874A pdb=" N SER o 257 " --> pdb=" O ILE o 365 " (cutoff:3.500A) Processing sheet with id=155, first strand: chain 'o' and resid 269 through 276 removed outlier: 5.006A pdb=" N SER o 272 " --> pdb=" O ARG o 323 " (cutoff:3.500A) removed outlier: 7.129A pdb=" N ARG o 323 " --> pdb=" O SER o 272 " (cutoff:3.500A) removed outlier: 6.573A pdb=" N ALA o 274 " --> pdb=" O SER o 321 " (cutoff:3.500A) removed outlier: 6.821A pdb=" N SER o 321 " --> pdb=" O ALA o 274 " (cutoff:3.500A) removed outlier: 6.257A pdb=" N ALA o 276 " --> pdb=" O LEU o 319 " (cutoff:3.500A) removed outlier: 6.304A pdb=" N LEU o 319 " --> pdb=" O ALA o 276 " (cutoff:3.500A) Processing sheet with id=156, first strand: chain 'o' and resid 101 through 104 No H-bonds generated for sheet with id=156 Processing sheet with id=157, first strand: chain 'o' and resid 135 through 138 removed outlier: 5.296A pdb=" N GLY o 168 " --> pdb=" O GLN o 138 " (cutoff:3.500A) Processing sheet with id=158, first strand: chain 'p' and resid 33 through 40 removed outlier: 4.431A pdb=" N SER p 92 " --> pdb=" O ASP p 104 " (cutoff:3.500A) removed outlier: 6.208A pdb=" N ASP p 104 " --> pdb=" O SER p 92 " (cutoff:3.500A) removed outlier: 7.996A pdb=" N ASN p 161 " --> pdb=" O SER p 109 " (cutoff:3.500A) Processing sheet with id=159, first strand: chain 'p' and resid 117 through 122 removed outlier: 7.143A pdb=" N ARG p 117 " --> pdb=" O VAL p 143 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N VAL p 143 " --> pdb=" O ARG p 117 " (cutoff:3.500A) removed outlier: 4.775A pdb=" N GLY p 119 " --> pdb=" O ILE p 141 " (cutoff:3.500A) Processing sheet with id=160, first strand: chain 'p' and resid 183 through 189 removed outlier: 4.846A pdb=" N ASN p 183 " --> pdb=" O VAL p 225 " (cutoff:3.500A) removed outlier: 5.985A pdb=" N ARG p 219 " --> pdb=" O LEU p 189 " (cutoff:3.500A) removed outlier: 6.430A pdb=" N THR p 220 " --> pdb=" O LEU p 216 " (cutoff:3.500A) removed outlier: 6.378A pdb=" N SER p 212 " --> pdb=" O ARG p 224 " (cutoff:3.500A) Processing sheet with id=161, first strand: chain 'p' and resid 260 through 264 removed outlier: 6.444A pdb=" N SER p 261 " --> pdb=" O ASN p 256 " (cutoff:3.500A) removed outlier: 6.874A pdb=" N SER p 257 " --> pdb=" O ILE p 365 " (cutoff:3.500A) Processing sheet with id=162, first strand: chain 'p' and resid 269 through 276 removed outlier: 5.006A pdb=" N SER p 272 " --> pdb=" O ARG p 323 " (cutoff:3.500A) removed outlier: 7.129A pdb=" N ARG p 323 " --> pdb=" O SER p 272 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N ALA p 274 " --> pdb=" O SER p 321 " (cutoff:3.500A) removed outlier: 6.820A pdb=" N SER p 321 " --> pdb=" O ALA p 274 " (cutoff:3.500A) removed outlier: 6.257A pdb=" N ALA p 276 " --> pdb=" O LEU p 319 " (cutoff:3.500A) removed outlier: 6.304A pdb=" N LEU p 319 " --> pdb=" O ALA p 276 " (cutoff:3.500A) Processing sheet with id=163, first strand: chain 'p' and resid 101 through 104 No H-bonds generated for sheet with id=163 Processing sheet with id=164, first strand: chain 'p' and resid 135 through 138 removed outlier: 5.295A pdb=" N GLY p 168 " --> pdb=" O GLN p 138 " (cutoff:3.500A) Processing sheet with id=165, first strand: chain 'q' and resid 33 through 40 removed outlier: 4.430A pdb=" N SER q 92 " --> pdb=" O ASP q 104 " (cutoff:3.500A) removed outlier: 6.209A pdb=" N ASP q 104 " --> pdb=" O SER q 92 " (cutoff:3.500A) removed outlier: 7.996A pdb=" N ASN q 161 " --> pdb=" O SER q 109 " (cutoff:3.500A) Processing sheet with id=166, first strand: chain 'q' and resid 117 through 122 removed outlier: 7.143A pdb=" N ARG q 117 " --> pdb=" O VAL q 143 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N VAL q 143 " --> pdb=" O ARG q 117 " (cutoff:3.500A) removed outlier: 4.775A pdb=" N GLY q 119 " --> pdb=" O ILE q 141 " (cutoff:3.500A) Processing sheet with id=167, first strand: chain 'q' and resid 183 through 189 removed outlier: 4.845A pdb=" N ASN q 183 " --> pdb=" O VAL q 225 " (cutoff:3.500A) removed outlier: 5.985A pdb=" N ARG q 219 " --> pdb=" O LEU q 189 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N THR q 220 " --> pdb=" O LEU q 216 " (cutoff:3.500A) removed outlier: 6.379A pdb=" N SER q 212 " --> pdb=" O ARG q 224 " (cutoff:3.500A) Processing sheet with id=168, first strand: chain 'q' and resid 260 through 264 removed outlier: 6.444A pdb=" N SER q 261 " --> pdb=" O ASN q 256 " (cutoff:3.500A) removed outlier: 6.874A pdb=" N SER q 257 " --> pdb=" O ILE q 365 " (cutoff:3.500A) Processing sheet with id=169, first strand: chain 'q' and resid 269 through 276 removed outlier: 5.006A pdb=" N SER q 272 " --> pdb=" O ARG q 323 " (cutoff:3.500A) removed outlier: 7.130A pdb=" N ARG q 323 " --> pdb=" O SER q 272 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N ALA q 274 " --> pdb=" O SER q 321 " (cutoff:3.500A) removed outlier: 6.820A pdb=" N SER q 321 " --> pdb=" O ALA q 274 " (cutoff:3.500A) removed outlier: 6.257A pdb=" N ALA q 276 " --> pdb=" O LEU q 319 " (cutoff:3.500A) removed outlier: 6.304A pdb=" N LEU q 319 " --> pdb=" O ALA q 276 " (cutoff:3.500A) Processing sheet with id=170, first strand: chain 'q' and resid 101 through 104 No H-bonds generated for sheet with id=170 Processing sheet with id=171, first strand: chain 'q' and resid 135 through 138 removed outlier: 5.295A pdb=" N GLY q 168 " --> pdb=" O GLN q 138 " (cutoff:3.500A) Processing sheet with id=172, first strand: chain 'r' and resid 33 through 40 removed outlier: 4.431A pdb=" N SER r 92 " --> pdb=" O ASP r 104 " (cutoff:3.500A) removed outlier: 6.208A pdb=" N ASP r 104 " --> pdb=" O SER r 92 " (cutoff:3.500A) removed outlier: 7.996A pdb=" N ASN r 161 " --> pdb=" O SER r 109 " (cutoff:3.500A) Processing sheet with id=173, first strand: chain 'r' and resid 117 through 122 removed outlier: 7.143A pdb=" N ARG r 117 " --> pdb=" O VAL r 143 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N VAL r 143 " --> pdb=" O ARG r 117 " (cutoff:3.500A) removed outlier: 4.775A pdb=" N GLY r 119 " --> pdb=" O ILE r 141 " (cutoff:3.500A) Processing sheet with id=174, first strand: chain 'r' and resid 183 through 189 removed outlier: 4.845A pdb=" N ASN r 183 " --> pdb=" O VAL r 225 " (cutoff:3.500A) removed outlier: 5.985A pdb=" N ARG r 219 " --> pdb=" O LEU r 189 " (cutoff:3.500A) removed outlier: 6.430A pdb=" N THR r 220 " --> pdb=" O LEU r 216 " (cutoff:3.500A) removed outlier: 6.379A pdb=" N SER r 212 " --> pdb=" O ARG r 224 " (cutoff:3.500A) Processing sheet with id=175, first strand: chain 'r' and resid 260 through 264 removed outlier: 6.444A pdb=" N SER r 261 " --> pdb=" O ASN r 256 " (cutoff:3.500A) removed outlier: 6.874A pdb=" N SER r 257 " --> pdb=" O ILE r 365 " (cutoff:3.500A) Processing sheet with id=176, first strand: chain 'r' and resid 269 through 276 removed outlier: 5.007A pdb=" N SER r 272 " --> pdb=" O ARG r 323 " (cutoff:3.500A) removed outlier: 7.129A pdb=" N ARG r 323 " --> pdb=" O SER r 272 " (cutoff:3.500A) removed outlier: 6.573A pdb=" N ALA r 274 " --> pdb=" O SER r 321 " (cutoff:3.500A) removed outlier: 6.821A pdb=" N SER r 321 " --> pdb=" O ALA r 274 " (cutoff:3.500A) removed outlier: 6.257A pdb=" N ALA r 276 " --> pdb=" O LEU r 319 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N LEU r 319 " --> pdb=" O ALA r 276 " (cutoff:3.500A) Processing sheet with id=177, first strand: chain 'r' and resid 101 through 104 No H-bonds generated for sheet with id=177 Processing sheet with id=178, first strand: chain 'r' and resid 135 through 138 removed outlier: 5.295A pdb=" N GLY r 168 " --> pdb=" O GLN r 138 " (cutoff:3.500A) Processing sheet with id=179, first strand: chain 's' and resid 33 through 40 removed outlier: 4.430A pdb=" N SER s 92 " --> pdb=" O ASP s 104 " (cutoff:3.500A) removed outlier: 6.208A pdb=" N ASP s 104 " --> pdb=" O SER s 92 " (cutoff:3.500A) removed outlier: 7.996A pdb=" N ASN s 161 " --> pdb=" O SER s 109 " (cutoff:3.500A) Processing sheet with id=180, first strand: chain 's' and resid 117 through 122 removed outlier: 7.143A pdb=" N ARG s 117 " --> pdb=" O VAL s 143 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N VAL s 143 " --> pdb=" O ARG s 117 " (cutoff:3.500A) removed outlier: 4.775A pdb=" N GLY s 119 " --> pdb=" O ILE s 141 " (cutoff:3.500A) Processing sheet with id=181, first strand: chain 's' and resid 183 through 189 removed outlier: 4.846A pdb=" N ASN s 183 " --> pdb=" O VAL s 225 " (cutoff:3.500A) removed outlier: 5.985A pdb=" N ARG s 219 " --> pdb=" O LEU s 189 " (cutoff:3.500A) removed outlier: 6.430A pdb=" N THR s 220 " --> pdb=" O LEU s 216 " (cutoff:3.500A) removed outlier: 6.378A pdb=" N SER s 212 " --> pdb=" O ARG s 224 " (cutoff:3.500A) Processing sheet with id=182, first strand: chain 's' and resid 260 through 264 removed outlier: 6.444A pdb=" N SER s 261 " --> pdb=" O ASN s 256 " (cutoff:3.500A) removed outlier: 6.874A pdb=" N SER s 257 " --> pdb=" O ILE s 365 " (cutoff:3.500A) Processing sheet with id=183, first strand: chain 's' and resid 269 through 276 removed outlier: 5.006A pdb=" N SER s 272 " --> pdb=" O ARG s 323 " (cutoff:3.500A) removed outlier: 7.129A pdb=" N ARG s 323 " --> pdb=" O SER s 272 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N ALA s 274 " --> pdb=" O SER s 321 " (cutoff:3.500A) removed outlier: 6.820A pdb=" N SER s 321 " --> pdb=" O ALA s 274 " (cutoff:3.500A) removed outlier: 6.257A pdb=" N ALA s 276 " --> pdb=" O LEU s 319 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N LEU s 319 " --> pdb=" O ALA s 276 " (cutoff:3.500A) Processing sheet with id=184, first strand: chain 's' and resid 101 through 104 No H-bonds generated for sheet with id=184 Processing sheet with id=185, first strand: chain 's' and resid 135 through 138 removed outlier: 5.296A pdb=" N GLY s 168 " --> pdb=" O GLN s 138 " (cutoff:3.500A) Processing sheet with id=186, first strand: chain 't' and resid 33 through 40 removed outlier: 4.430A pdb=" N SER t 92 " --> pdb=" O ASP t 104 " (cutoff:3.500A) removed outlier: 6.208A pdb=" N ASP t 104 " --> pdb=" O SER t 92 " (cutoff:3.500A) removed outlier: 7.997A pdb=" N ASN t 161 " --> pdb=" O SER t 109 " (cutoff:3.500A) Processing sheet with id=187, first strand: chain 't' and resid 117 through 122 removed outlier: 7.144A pdb=" N ARG t 117 " --> pdb=" O VAL t 143 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N VAL t 143 " --> pdb=" O ARG t 117 " (cutoff:3.500A) removed outlier: 4.774A pdb=" N GLY t 119 " --> pdb=" O ILE t 141 " (cutoff:3.500A) Processing sheet with id=188, first strand: chain 't' and resid 183 through 189 removed outlier: 4.845A pdb=" N ASN t 183 " --> pdb=" O VAL t 225 " (cutoff:3.500A) removed outlier: 5.985A pdb=" N ARG t 219 " --> pdb=" O LEU t 189 " (cutoff:3.500A) removed outlier: 6.430A pdb=" N THR t 220 " --> pdb=" O LEU t 216 " (cutoff:3.500A) removed outlier: 6.378A pdb=" N SER t 212 " --> pdb=" O ARG t 224 " (cutoff:3.500A) Processing sheet with id=189, first strand: chain 't' and resid 260 through 264 removed outlier: 6.445A pdb=" N SER t 261 " --> pdb=" O ASN t 256 " (cutoff:3.500A) removed outlier: 6.874A pdb=" N SER t 257 " --> pdb=" O ILE t 365 " (cutoff:3.500A) Processing sheet with id=190, first strand: chain 't' and resid 269 through 276 removed outlier: 5.007A pdb=" N SER t 272 " --> pdb=" O ARG t 323 " (cutoff:3.500A) removed outlier: 7.130A pdb=" N ARG t 323 " --> pdb=" O SER t 272 " (cutoff:3.500A) removed outlier: 6.573A pdb=" N ALA t 274 " --> pdb=" O SER t 321 " (cutoff:3.500A) removed outlier: 6.820A pdb=" N SER t 321 " --> pdb=" O ALA t 274 " (cutoff:3.500A) removed outlier: 6.256A pdb=" N ALA t 276 " --> pdb=" O LEU t 319 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N LEU t 319 " --> pdb=" O ALA t 276 " (cutoff:3.500A) Processing sheet with id=191, first strand: chain 't' and resid 101 through 104 No H-bonds generated for sheet with id=191 Processing sheet with id=192, first strand: chain 't' and resid 135 through 138 removed outlier: 5.296A pdb=" N GLY t 168 " --> pdb=" O GLN t 138 " (cutoff:3.500A) Processing sheet with id=193, first strand: chain 'u' and resid 33 through 40 removed outlier: 4.430A pdb=" N SER u 92 " --> pdb=" O ASP u 104 " (cutoff:3.500A) removed outlier: 6.208A pdb=" N ASP u 104 " --> pdb=" O SER u 92 " (cutoff:3.500A) removed outlier: 7.997A pdb=" N ASN u 161 " --> pdb=" O SER u 109 " (cutoff:3.500A) Processing sheet with id=194, first strand: chain 'u' and resid 117 through 122 removed outlier: 7.143A pdb=" N ARG u 117 " --> pdb=" O VAL u 143 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N VAL u 143 " --> pdb=" O ARG u 117 " (cutoff:3.500A) removed outlier: 4.775A pdb=" N GLY u 119 " --> pdb=" O ILE u 141 " (cutoff:3.500A) Processing sheet with id=195, first strand: chain 'u' and resid 183 through 189 removed outlier: 4.846A pdb=" N ASN u 183 " --> pdb=" O VAL u 225 " (cutoff:3.500A) removed outlier: 5.984A pdb=" N ARG u 219 " --> pdb=" O LEU u 189 " (cutoff:3.500A) removed outlier: 6.430A pdb=" N THR u 220 " --> pdb=" O LEU u 216 " (cutoff:3.500A) removed outlier: 6.378A pdb=" N SER u 212 " --> pdb=" O ARG u 224 " (cutoff:3.500A) Processing sheet with id=196, first strand: chain 'u' and resid 260 through 264 removed outlier: 6.445A pdb=" N SER u 261 " --> pdb=" O ASN u 256 " (cutoff:3.500A) removed outlier: 6.874A pdb=" N SER u 257 " --> pdb=" O ILE u 365 " (cutoff:3.500A) Processing sheet with id=197, first strand: chain 'u' and resid 269 through 276 removed outlier: 5.007A pdb=" N SER u 272 " --> pdb=" O ARG u 323 " (cutoff:3.500A) removed outlier: 7.130A pdb=" N ARG u 323 " --> pdb=" O SER u 272 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N ALA u 274 " --> pdb=" O SER u 321 " (cutoff:3.500A) removed outlier: 6.821A pdb=" N SER u 321 " --> pdb=" O ALA u 274 " (cutoff:3.500A) removed outlier: 6.258A pdb=" N ALA u 276 " --> pdb=" O LEU u 319 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N LEU u 319 " --> pdb=" O ALA u 276 " (cutoff:3.500A) Processing sheet with id=198, first strand: chain 'u' and resid 101 through 104 No H-bonds generated for sheet with id=198 Processing sheet with id=199, first strand: chain 'u' and resid 135 through 138 removed outlier: 5.295A pdb=" N GLY u 168 " --> pdb=" O GLN u 138 " (cutoff:3.500A) Processing sheet with id=200, first strand: chain 'v' and resid 33 through 40 removed outlier: 4.431A pdb=" N SER v 92 " --> pdb=" O ASP v 104 " (cutoff:3.500A) removed outlier: 6.208A pdb=" N ASP v 104 " --> pdb=" O SER v 92 " (cutoff:3.500A) removed outlier: 7.995A pdb=" N ASN v 161 " --> pdb=" O SER v 109 " (cutoff:3.500A) Processing sheet with id=201, first strand: chain 'v' and resid 117 through 122 removed outlier: 7.144A pdb=" N ARG v 117 " --> pdb=" O VAL v 143 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N VAL v 143 " --> pdb=" O ARG v 117 " (cutoff:3.500A) removed outlier: 4.775A pdb=" N GLY v 119 " --> pdb=" O ILE v 141 " (cutoff:3.500A) Processing sheet with id=202, first strand: chain 'v' and resid 183 through 189 removed outlier: 4.846A pdb=" N ASN v 183 " --> pdb=" O VAL v 225 " (cutoff:3.500A) removed outlier: 5.984A pdb=" N ARG v 219 " --> pdb=" O LEU v 189 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N THR v 220 " --> pdb=" O LEU v 216 " (cutoff:3.500A) removed outlier: 6.379A pdb=" N SER v 212 " --> pdb=" O ARG v 224 " (cutoff:3.500A) Processing sheet with id=203, first strand: chain 'v' and resid 260 through 264 removed outlier: 6.445A pdb=" N SER v 261 " --> pdb=" O ASN v 256 " (cutoff:3.500A) removed outlier: 6.874A pdb=" N SER v 257 " --> pdb=" O ILE v 365 " (cutoff:3.500A) Processing sheet with id=204, first strand: chain 'v' and resid 269 through 276 removed outlier: 5.007A pdb=" N SER v 272 " --> pdb=" O ARG v 323 " (cutoff:3.500A) removed outlier: 7.130A pdb=" N ARG v 323 " --> pdb=" O SER v 272 " (cutoff:3.500A) removed outlier: 6.573A pdb=" N ALA v 274 " --> pdb=" O SER v 321 " (cutoff:3.500A) removed outlier: 6.820A pdb=" N SER v 321 " --> pdb=" O ALA v 274 " (cutoff:3.500A) removed outlier: 6.258A pdb=" N ALA v 276 " --> pdb=" O LEU v 319 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N LEU v 319 " --> pdb=" O ALA v 276 " (cutoff:3.500A) Processing sheet with id=205, first strand: chain 'v' and resid 101 through 104 No H-bonds generated for sheet with id=205 Processing sheet with id=206, first strand: chain 'v' and resid 135 through 138 removed outlier: 5.295A pdb=" N GLY v 168 " --> pdb=" O GLN v 138 " (cutoff:3.500A) Processing sheet with id=207, first strand: chain 'w' and resid 33 through 40 removed outlier: 4.431A pdb=" N SER w 92 " --> pdb=" O ASP w 104 " (cutoff:3.500A) removed outlier: 6.208A pdb=" N ASP w 104 " --> pdb=" O SER w 92 " (cutoff:3.500A) removed outlier: 7.997A pdb=" N ASN w 161 " --> pdb=" O SER w 109 " (cutoff:3.500A) Processing sheet with id=208, first strand: chain 'w' and resid 117 through 122 removed outlier: 7.143A pdb=" N ARG w 117 " --> pdb=" O VAL w 143 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N VAL w 143 " --> pdb=" O ARG w 117 " (cutoff:3.500A) removed outlier: 4.774A pdb=" N GLY w 119 " --> pdb=" O ILE w 141 " (cutoff:3.500A) Processing sheet with id=209, first strand: chain 'w' and resid 183 through 189 removed outlier: 4.846A pdb=" N ASN w 183 " --> pdb=" O VAL w 225 " (cutoff:3.500A) removed outlier: 5.985A pdb=" N ARG w 219 " --> pdb=" O LEU w 189 " (cutoff:3.500A) removed outlier: 6.430A pdb=" N THR w 220 " --> pdb=" O LEU w 216 " (cutoff:3.500A) removed outlier: 6.378A pdb=" N SER w 212 " --> pdb=" O ARG w 224 " (cutoff:3.500A) Processing sheet with id=210, first strand: chain 'w' and resid 260 through 264 removed outlier: 6.445A pdb=" N SER w 261 " --> pdb=" O ASN w 256 " (cutoff:3.500A) removed outlier: 6.874A pdb=" N SER w 257 " --> pdb=" O ILE w 365 " (cutoff:3.500A) Processing sheet with id=211, first strand: chain 'w' and resid 269 through 276 removed outlier: 5.007A pdb=" N SER w 272 " --> pdb=" O ARG w 323 " (cutoff:3.500A) removed outlier: 7.130A pdb=" N ARG w 323 " --> pdb=" O SER w 272 " (cutoff:3.500A) removed outlier: 6.574A pdb=" N ALA w 274 " --> pdb=" O SER w 321 " (cutoff:3.500A) removed outlier: 6.820A pdb=" N SER w 321 " --> pdb=" O ALA w 274 " (cutoff:3.500A) removed outlier: 6.257A pdb=" N ALA w 276 " --> pdb=" O LEU w 319 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N LEU w 319 " --> pdb=" O ALA w 276 " (cutoff:3.500A) Processing sheet with id=212, first strand: chain 'w' and resid 101 through 104 No H-bonds generated for sheet with id=212 Processing sheet with id=213, first strand: chain 'w' and resid 135 through 138 removed outlier: 5.296A pdb=" N GLY w 168 " --> pdb=" O GLN w 138 " (cutoff:3.500A) Processing sheet with id=214, first strand: chain 'x' and resid 33 through 40 removed outlier: 4.430A pdb=" N SER x 92 " --> pdb=" O ASP x 104 " (cutoff:3.500A) removed outlier: 6.208A pdb=" N ASP x 104 " --> pdb=" O SER x 92 " (cutoff:3.500A) removed outlier: 7.996A pdb=" N ASN x 161 " --> pdb=" O SER x 109 " (cutoff:3.500A) Processing sheet with id=215, first strand: chain 'x' and resid 117 through 122 removed outlier: 7.143A pdb=" N ARG x 117 " --> pdb=" O VAL x 143 " (cutoff:3.500A) removed outlier: 4.332A pdb=" N VAL x 143 " --> pdb=" O ARG x 117 " (cutoff:3.500A) removed outlier: 4.775A pdb=" N GLY x 119 " --> pdb=" O ILE x 141 " (cutoff:3.500A) Processing sheet with id=216, first strand: chain 'x' and resid 183 through 189 removed outlier: 4.846A pdb=" N ASN x 183 " --> pdb=" O VAL x 225 " (cutoff:3.500A) removed outlier: 5.984A pdb=" N ARG x 219 " --> pdb=" O LEU x 189 " (cutoff:3.500A) removed outlier: 6.431A pdb=" N THR x 220 " --> pdb=" O LEU x 216 " (cutoff:3.500A) removed outlier: 6.378A pdb=" N SER x 212 " --> pdb=" O ARG x 224 " (cutoff:3.500A) Processing sheet with id=217, first strand: chain 'x' and resid 260 through 264 removed outlier: 6.445A pdb=" N SER x 261 " --> pdb=" O ASN x 256 " (cutoff:3.500A) removed outlier: 6.874A pdb=" N SER x 257 " --> pdb=" O ILE x 365 " (cutoff:3.500A) Processing sheet with id=218, first strand: chain 'x' and resid 269 through 276 removed outlier: 5.007A pdb=" N SER x 272 " --> pdb=" O ARG x 323 " (cutoff:3.500A) removed outlier: 7.130A pdb=" N ARG x 323 " --> pdb=" O SER x 272 " (cutoff:3.500A) removed outlier: 6.573A pdb=" N ALA x 274 " --> pdb=" O SER x 321 " (cutoff:3.500A) removed outlier: 6.821A pdb=" N SER x 321 " --> pdb=" O ALA x 274 " (cutoff:3.500A) removed outlier: 6.257A pdb=" N ALA x 276 " --> pdb=" O LEU x 319 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N LEU x 319 " --> pdb=" O ALA x 276 " (cutoff:3.500A) Processing sheet with id=219, first strand: chain 'x' and resid 101 through 104 No H-bonds generated for sheet with id=219 Processing sheet with id=220, first strand: chain 'x' and resid 135 through 138 removed outlier: 5.296A pdb=" N GLY x 168 " --> pdb=" O GLN x 138 " (cutoff:3.500A) Processing sheet with id=221, first strand: chain 'y' and resid 33 through 40 removed outlier: 4.431A pdb=" N SER y 92 " --> pdb=" O ASP y 104 " (cutoff:3.500A) removed outlier: 6.208A pdb=" N ASP y 104 " --> pdb=" O SER y 92 " (cutoff:3.500A) removed outlier: 7.997A pdb=" N ASN y 161 " --> pdb=" O SER y 109 " (cutoff:3.500A) Processing sheet with id=222, first strand: chain 'y' and resid 117 through 122 removed outlier: 7.144A pdb=" N ARG y 117 " --> pdb=" O VAL y 143 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N VAL y 143 " --> pdb=" O ARG y 117 " (cutoff:3.500A) removed outlier: 4.774A pdb=" N GLY y 119 " --> pdb=" O ILE y 141 " (cutoff:3.500A) Processing sheet with id=223, first strand: chain 'y' and resid 183 through 189 removed outlier: 4.846A pdb=" N ASN y 183 " --> pdb=" O VAL y 225 " (cutoff:3.500A) removed outlier: 5.984A pdb=" N ARG y 219 " --> pdb=" O LEU y 189 " (cutoff:3.500A) removed outlier: 6.431A pdb=" N THR y 220 " --> pdb=" O LEU y 216 " (cutoff:3.500A) removed outlier: 6.378A pdb=" N SER y 212 " --> pdb=" O ARG y 224 " (cutoff:3.500A) Processing sheet with id=224, first strand: chain 'y' and resid 260 through 264 removed outlier: 6.444A pdb=" N SER y 261 " --> pdb=" O ASN y 256 " (cutoff:3.500A) removed outlier: 6.874A pdb=" N SER y 257 " --> pdb=" O ILE y 365 " (cutoff:3.500A) Processing sheet with id=225, first strand: chain 'y' and resid 269 through 276 removed outlier: 5.007A pdb=" N SER y 272 " --> pdb=" O ARG y 323 " (cutoff:3.500A) removed outlier: 7.130A pdb=" N ARG y 323 " --> pdb=" O SER y 272 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N ALA y 274 " --> pdb=" O SER y 321 " (cutoff:3.500A) removed outlier: 6.821A pdb=" N SER y 321 " --> pdb=" O ALA y 274 " (cutoff:3.500A) removed outlier: 6.257A pdb=" N ALA y 276 " --> pdb=" O LEU y 319 " (cutoff:3.500A) removed outlier: 6.304A pdb=" N LEU y 319 " --> pdb=" O ALA y 276 " (cutoff:3.500A) Processing sheet with id=226, first strand: chain 'y' and resid 101 through 104 No H-bonds generated for sheet with id=226 Processing sheet with id=227, first strand: chain 'y' and resid 135 through 138 removed outlier: 5.296A pdb=" N GLY y 168 " --> pdb=" O GLN y 138 " (cutoff:3.500A) Processing sheet with id=228, first strand: chain 'z' and resid 33 through 40 removed outlier: 4.431A pdb=" N SER z 92 " --> pdb=" O ASP z 104 " (cutoff:3.500A) removed outlier: 6.208A pdb=" N ASP z 104 " --> pdb=" O SER z 92 " (cutoff:3.500A) removed outlier: 7.996A pdb=" N ASN z 161 " --> pdb=" O SER z 109 " (cutoff:3.500A) Processing sheet with id=229, first strand: chain 'z' and resid 117 through 122 removed outlier: 7.143A pdb=" N ARG z 117 " --> pdb=" O VAL z 143 " (cutoff:3.500A) removed outlier: 4.332A pdb=" N VAL z 143 " --> pdb=" O ARG z 117 " (cutoff:3.500A) removed outlier: 4.775A pdb=" N GLY z 119 " --> pdb=" O ILE z 141 " (cutoff:3.500A) Processing sheet with id=230, first strand: chain 'z' and resid 183 through 189 removed outlier: 4.845A pdb=" N ASN z 183 " --> pdb=" O VAL z 225 " (cutoff:3.500A) removed outlier: 5.984A pdb=" N ARG z 219 " --> pdb=" O LEU z 189 " (cutoff:3.500A) removed outlier: 6.430A pdb=" N THR z 220 " --> pdb=" O LEU z 216 " (cutoff:3.500A) removed outlier: 6.378A pdb=" N SER z 212 " --> pdb=" O ARG z 224 " (cutoff:3.500A) Processing sheet with id=231, first strand: chain 'z' and resid 260 through 264 removed outlier: 6.445A pdb=" N SER z 261 " --> pdb=" O ASN z 256 " (cutoff:3.500A) removed outlier: 6.874A pdb=" N SER z 257 " --> pdb=" O ILE z 365 " (cutoff:3.500A) Processing sheet with id=232, first strand: chain 'z' and resid 269 through 276 removed outlier: 5.006A pdb=" N SER z 272 " --> pdb=" O ARG z 323 " (cutoff:3.500A) removed outlier: 7.129A pdb=" N ARG z 323 " --> pdb=" O SER z 272 " (cutoff:3.500A) removed outlier: 6.573A pdb=" N ALA z 274 " --> pdb=" O SER z 321 " (cutoff:3.500A) removed outlier: 6.821A pdb=" N SER z 321 " --> pdb=" O ALA z 274 " (cutoff:3.500A) removed outlier: 6.257A pdb=" N ALA z 276 " --> pdb=" O LEU z 319 " (cutoff:3.500A) removed outlier: 6.304A pdb=" N LEU z 319 " --> pdb=" O ALA z 276 " (cutoff:3.500A) Processing sheet with id=233, first strand: chain 'z' and resid 101 through 104 No H-bonds generated for sheet with id=233 Processing sheet with id=234, first strand: chain 'z' and resid 135 through 138 removed outlier: 5.295A pdb=" N GLY z 168 " --> pdb=" O GLN z 138 " (cutoff:3.500A) Processing sheet with id=235, first strand: chain '1' and resid 23 through 26 removed outlier: 5.831A pdb=" N GLY 1 30 " --> pdb=" O CYS 1 96 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N VAL 1 68 " --> pdb=" O GLN 1 95 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N ARG 1 97 " --> pdb=" O ASP 1 66 " (cutoff:3.500A) removed outlier: 4.722A pdb=" N ASP 1 66 " --> pdb=" O ARG 1 97 " (cutoff:3.500A) Processing sheet with id=236, first strand: chain '1' and resid 73 through 78 removed outlier: 6.615A pdb=" N ASN 1 87 " --> pdb=" O SER 1 78 " (cutoff:3.500A) Processing sheet with id=237, first strand: chain '2' and resid 23 through 26 removed outlier: 5.831A pdb=" N GLY 2 30 " --> pdb=" O CYS 2 96 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N VAL 2 68 " --> pdb=" O GLN 2 95 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N ARG 2 97 " --> pdb=" O ASP 2 66 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N ASP 2 66 " --> pdb=" O ARG 2 97 " (cutoff:3.500A) Processing sheet with id=238, first strand: chain '2' and resid 73 through 78 removed outlier: 6.615A pdb=" N ASN 2 87 " --> pdb=" O SER 2 78 " (cutoff:3.500A) Processing sheet with id=239, first strand: chain '3' and resid 23 through 26 removed outlier: 5.831A pdb=" N GLY 3 30 " --> pdb=" O CYS 3 96 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N VAL 3 68 " --> pdb=" O GLN 3 95 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N ARG 3 97 " --> pdb=" O ASP 3 66 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N ASP 3 66 " --> pdb=" O ARG 3 97 " (cutoff:3.500A) Processing sheet with id=240, first strand: chain '3' and resid 73 through 78 removed outlier: 6.615A pdb=" N ASN 3 87 " --> pdb=" O SER 3 78 " (cutoff:3.500A) Processing sheet with id=241, first strand: chain '4' and resid 23 through 26 removed outlier: 5.831A pdb=" N GLY 4 30 " --> pdb=" O CYS 4 96 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N VAL 4 68 " --> pdb=" O GLN 4 95 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N ARG 4 97 " --> pdb=" O ASP 4 66 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N ASP 4 66 " --> pdb=" O ARG 4 97 " (cutoff:3.500A) Processing sheet with id=242, first strand: chain '4' and resid 73 through 78 removed outlier: 6.614A pdb=" N ASN 4 87 " --> pdb=" O SER 4 78 " (cutoff:3.500A) Processing sheet with id=243, first strand: chain '5' and resid 23 through 26 removed outlier: 5.832A pdb=" N GLY 5 30 " --> pdb=" O CYS 5 96 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N VAL 5 68 " --> pdb=" O GLN 5 95 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N ARG 5 97 " --> pdb=" O ASP 5 66 " (cutoff:3.500A) removed outlier: 4.724A pdb=" N ASP 5 66 " --> pdb=" O ARG 5 97 " (cutoff:3.500A) Processing sheet with id=244, first strand: chain '5' and resid 73 through 78 removed outlier: 6.615A pdb=" N ASN 5 87 " --> pdb=" O SER 5 78 " (cutoff:3.500A) Processing sheet with id=245, first strand: chain '6' and resid 23 through 26 removed outlier: 5.830A pdb=" N GLY 6 30 " --> pdb=" O CYS 6 96 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N VAL 6 68 " --> pdb=" O GLN 6 95 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N ARG 6 97 " --> pdb=" O ASP 6 66 " (cutoff:3.500A) removed outlier: 4.722A pdb=" N ASP 6 66 " --> pdb=" O ARG 6 97 " (cutoff:3.500A) Processing sheet with id=246, first strand: chain '6' and resid 73 through 78 removed outlier: 6.615A pdb=" N ASN 6 87 " --> pdb=" O SER 6 78 " (cutoff:3.500A) Processing sheet with id=247, first strand: chain '7' and resid 23 through 26 removed outlier: 5.830A pdb=" N GLY 7 30 " --> pdb=" O CYS 7 96 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N VAL 7 68 " --> pdb=" O GLN 7 95 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N ARG 7 97 " --> pdb=" O ASP 7 66 " (cutoff:3.500A) removed outlier: 4.724A pdb=" N ASP 7 66 " --> pdb=" O ARG 7 97 " (cutoff:3.500A) Processing sheet with id=248, first strand: chain '7' and resid 73 through 78 removed outlier: 6.615A pdb=" N ASN 7 87 " --> pdb=" O SER 7 78 " (cutoff:3.500A) Processing sheet with id=249, first strand: chain '8' and resid 23 through 26 removed outlier: 5.831A pdb=" N GLY 8 30 " --> pdb=" O CYS 8 96 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N VAL 8 68 " --> pdb=" O GLN 8 95 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N ARG 8 97 " --> pdb=" O ASP 8 66 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N ASP 8 66 " --> pdb=" O ARG 8 97 " (cutoff:3.500A) Processing sheet with id=250, first strand: chain '8' and resid 73 through 78 removed outlier: 6.614A pdb=" N ASN 8 87 " --> pdb=" O SER 8 78 " (cutoff:3.500A) Processing sheet with id=251, first strand: chain '9' and resid 23 through 26 removed outlier: 5.831A pdb=" N GLY 9 30 " --> pdb=" O CYS 9 96 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N VAL 9 68 " --> pdb=" O GLN 9 95 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N ARG 9 97 " --> pdb=" O ASP 9 66 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N ASP 9 66 " --> pdb=" O ARG 9 97 " (cutoff:3.500A) Processing sheet with id=252, first strand: chain '9' and resid 73 through 78 removed outlier: 6.615A pdb=" N ASN 9 87 " --> pdb=" O SER 9 78 " (cutoff:3.500A) Processing sheet with id=253, first strand: chain '10' and resid 23 through 26 removed outlier: 5.831A pdb=" N GLY10 30 " --> pdb=" O CYS10 96 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N VAL10 68 " --> pdb=" O GLN10 95 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N ARG10 97 " --> pdb=" O ASP10 66 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N ASP10 66 " --> pdb=" O ARG10 97 " (cutoff:3.500A) Processing sheet with id=254, first strand: chain '10' and resid 73 through 78 removed outlier: 6.615A pdb=" N ASN10 87 " --> pdb=" O SER10 78 " (cutoff:3.500A) Processing sheet with id=255, first strand: chain '11' and resid 23 through 26 removed outlier: 5.831A pdb=" N GLY11 30 " --> pdb=" O CYS11 96 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N VAL11 68 " --> pdb=" O GLN11 95 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N ARG11 97 " --> pdb=" O ASP11 66 " (cutoff:3.500A) removed outlier: 4.724A pdb=" N ASP11 66 " --> pdb=" O ARG11 97 " (cutoff:3.500A) Processing sheet with id=256, first strand: chain '11' and resid 73 through 78 removed outlier: 6.615A pdb=" N ASN11 87 " --> pdb=" O SER11 78 " (cutoff:3.500A) Processing sheet with id=257, first strand: chain '12' and resid 23 through 26 removed outlier: 5.831A pdb=" N GLY12 30 " --> pdb=" O CYS12 96 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N VAL12 68 " --> pdb=" O GLN12 95 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N ARG12 97 " --> pdb=" O ASP12 66 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N ASP12 66 " --> pdb=" O ARG12 97 " (cutoff:3.500A) Processing sheet with id=258, first strand: chain '12' and resid 73 through 78 removed outlier: 6.615A pdb=" N ASN12 87 " --> pdb=" O SER12 78 " (cutoff:3.500A) Processing sheet with id=259, first strand: chain '13' and resid 23 through 26 removed outlier: 5.831A pdb=" N GLY13 30 " --> pdb=" O CYS13 96 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N VAL13 68 " --> pdb=" O GLN13 95 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N ARG13 97 " --> pdb=" O ASP13 66 " (cutoff:3.500A) removed outlier: 4.722A pdb=" N ASP13 66 " --> pdb=" O ARG13 97 " (cutoff:3.500A) Processing sheet with id=260, first strand: chain '13' and resid 73 through 78 removed outlier: 6.614A pdb=" N ASN13 87 " --> pdb=" O SER13 78 " (cutoff:3.500A) Processing sheet with id=261, first strand: chain '14' and resid 23 through 26 removed outlier: 5.831A pdb=" N GLY14 30 " --> pdb=" O CYS14 96 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N VAL14 68 " --> pdb=" O GLN14 95 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N ARG14 97 " --> pdb=" O ASP14 66 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N ASP14 66 " --> pdb=" O ARG14 97 " (cutoff:3.500A) Processing sheet with id=262, first strand: chain '14' and resid 73 through 78 removed outlier: 6.614A pdb=" N ASN14 87 " --> pdb=" O SER14 78 " (cutoff:3.500A) Processing sheet with id=263, first strand: chain '15' and resid 23 through 26 removed outlier: 5.831A pdb=" N GLY15 30 " --> pdb=" O CYS15 96 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N VAL15 68 " --> pdb=" O GLN15 95 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N ARG15 97 " --> pdb=" O ASP15 66 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N ASP15 66 " --> pdb=" O ARG15 97 " (cutoff:3.500A) Processing sheet with id=264, first strand: chain '15' and resid 73 through 78 removed outlier: 6.614A pdb=" N ASN15 87 " --> pdb=" O SER15 78 " (cutoff:3.500A) Processing sheet with id=265, first strand: chain '16' and resid 23 through 26 removed outlier: 5.831A pdb=" N GLY16 30 " --> pdb=" O CYS16 96 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N VAL16 68 " --> pdb=" O GLN16 95 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N ARG16 97 " --> pdb=" O ASP16 66 " (cutoff:3.500A) removed outlier: 4.724A pdb=" N ASP16 66 " --> pdb=" O ARG16 97 " (cutoff:3.500A) Processing sheet with id=266, first strand: chain '16' and resid 73 through 78 removed outlier: 6.615A pdb=" N ASN16 87 " --> pdb=" O SER16 78 " (cutoff:3.500A) Processing sheet with id=267, first strand: chain '17' and resid 23 through 26 removed outlier: 5.831A pdb=" N GLY17 30 " --> pdb=" O CYS17 96 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N VAL17 68 " --> pdb=" O GLN17 95 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N ARG17 97 " --> pdb=" O ASP17 66 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N ASP17 66 " --> pdb=" O ARG17 97 " (cutoff:3.500A) Processing sheet with id=268, first strand: chain '17' and resid 73 through 78 removed outlier: 6.614A pdb=" N ASN17 87 " --> pdb=" O SER17 78 " (cutoff:3.500A) Processing sheet with id=269, first strand: chain '18' and resid 23 through 26 removed outlier: 5.831A pdb=" N GLY18 30 " --> pdb=" O CYS18 96 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N VAL18 68 " --> pdb=" O GLN18 95 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N ARG18 97 " --> pdb=" O ASP18 66 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N ASP18 66 " --> pdb=" O ARG18 97 " (cutoff:3.500A) Processing sheet with id=270, first strand: chain '18' and resid 73 through 78 removed outlier: 6.615A pdb=" N ASN18 87 " --> pdb=" O SER18 78 " (cutoff:3.500A) Processing sheet with id=271, first strand: chain '19' and resid 23 through 26 removed outlier: 5.831A pdb=" N GLY19 30 " --> pdb=" O CYS19 96 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N VAL19 68 " --> pdb=" O GLN19 95 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N ARG19 97 " --> pdb=" O ASP19 66 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N ASP19 66 " --> pdb=" O ARG19 97 " (cutoff:3.500A) Processing sheet with id=272, first strand: chain '19' and resid 73 through 78 removed outlier: 6.615A pdb=" N ASN19 87 " --> pdb=" O SER19 78 " (cutoff:3.500A) Processing sheet with id=273, first strand: chain '20' and resid 23 through 26 removed outlier: 5.830A pdb=" N GLY20 30 " --> pdb=" O CYS20 96 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N VAL20 68 " --> pdb=" O GLN20 95 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N ARG20 97 " --> pdb=" O ASP20 66 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N ASP20 66 " --> pdb=" O ARG20 97 " (cutoff:3.500A) Processing sheet with id=274, first strand: chain '20' and resid 73 through 78 removed outlier: 6.615A pdb=" N ASN20 87 " --> pdb=" O SER20 78 " (cutoff:3.500A) Processing sheet with id=275, first strand: chain '21' and resid 23 through 26 removed outlier: 5.831A pdb=" N GLY21 30 " --> pdb=" O CYS21 96 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N VAL21 68 " --> pdb=" O GLN21 95 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N ARG21 97 " --> pdb=" O ASP21 66 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N ASP21 66 " --> pdb=" O ARG21 97 " (cutoff:3.500A) Processing sheet with id=276, first strand: chain '21' and resid 73 through 78 removed outlier: 6.614A pdb=" N ASN21 87 " --> pdb=" O SER21 78 " (cutoff:3.500A) Processing sheet with id=277, first strand: chain '22' and resid 23 through 26 removed outlier: 5.831A pdb=" N GLY22 30 " --> pdb=" O CYS22 96 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N VAL22 68 " --> pdb=" O GLN22 95 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N ARG22 97 " --> pdb=" O ASP22 66 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N ASP22 66 " --> pdb=" O ARG22 97 " (cutoff:3.500A) Processing sheet with id=278, first strand: chain '22' and resid 73 through 78 removed outlier: 6.614A pdb=" N ASN22 87 " --> pdb=" O SER22 78 " (cutoff:3.500A) Processing sheet with id=279, first strand: chain '23' and resid 23 through 26 removed outlier: 5.830A pdb=" N GLY23 30 " --> pdb=" O CYS23 96 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N VAL23 68 " --> pdb=" O GLN23 95 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N ARG23 97 " --> pdb=" O ASP23 66 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N ASP23 66 " --> pdb=" O ARG23 97 " (cutoff:3.500A) Processing sheet with id=280, first strand: chain '23' and resid 73 through 78 removed outlier: 6.614A pdb=" N ASN23 87 " --> pdb=" O SER23 78 " (cutoff:3.500A) Processing sheet with id=281, first strand: chain '24' and resid 23 through 26 removed outlier: 5.831A pdb=" N GLY24 30 " --> pdb=" O CYS24 96 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N VAL24 68 " --> pdb=" O GLN24 95 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N ARG24 97 " --> pdb=" O ASP24 66 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N ASP24 66 " --> pdb=" O ARG24 97 " (cutoff:3.500A) Processing sheet with id=282, first strand: chain '24' and resid 73 through 78 removed outlier: 6.615A pdb=" N ASN24 87 " --> pdb=" O SER24 78 " (cutoff:3.500A) Processing sheet with id=283, first strand: chain '25' and resid 23 through 26 removed outlier: 5.831A pdb=" N GLY25 30 " --> pdb=" O CYS25 96 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N VAL25 68 " --> pdb=" O GLN25 95 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N ARG25 97 " --> pdb=" O ASP25 66 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N ASP25 66 " --> pdb=" O ARG25 97 " (cutoff:3.500A) Processing sheet with id=284, first strand: chain '25' and resid 73 through 78 removed outlier: 6.614A pdb=" N ASN25 87 " --> pdb=" O SER25 78 " (cutoff:3.500A) Processing sheet with id=285, first strand: chain '26' and resid 23 through 26 removed outlier: 5.831A pdb=" N GLY26 30 " --> pdb=" O CYS26 96 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N VAL26 68 " --> pdb=" O GLN26 95 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N ARG26 97 " --> pdb=" O ASP26 66 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N ASP26 66 " --> pdb=" O ARG26 97 " (cutoff:3.500A) Processing sheet with id=286, first strand: chain '26' and resid 73 through 78 removed outlier: 6.615A pdb=" N ASN26 87 " --> pdb=" O SER26 78 " (cutoff:3.500A) 4602 hydrogen bonds defined for protein. 13494 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: 60.31 Time building geometry restraints manager: 36.80 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.18 - 1.31: 20306 1.31 - 1.43: 29777 1.43 - 1.56: 70842 1.56 - 1.69: 183 1.69 - 1.81: 988 Bond restraints: 122096 Sorted by residual: bond pdb=" CB6 TQN O 301 " pdb=" OB6 TQN O 301 " ideal model delta sigma weight residual 1.415 1.186 0.229 2.00e-02 2.50e+03 1.31e+02 bond pdb=" CB6 TQN J 301 " pdb=" OB6 TQN J 301 " ideal model delta sigma weight residual 1.415 1.186 0.229 2.00e-02 2.50e+03 1.31e+02 bond pdb=" CB6 TQN B 301 " pdb=" OB6 TQN B 301 " ideal model delta sigma weight residual 1.415 1.186 0.229 2.00e-02 2.50e+03 1.31e+02 bond pdb=" CB6 TQN C 301 " pdb=" OB6 TQN C 301 " ideal model delta sigma weight residual 1.415 1.186 0.229 2.00e-02 2.50e+03 1.31e+02 bond pdb=" CB6 TQN V 301 " pdb=" OB6 TQN V 301 " ideal model delta sigma weight residual 1.415 1.186 0.229 2.00e-02 2.50e+03 1.31e+02 ... (remaining 122091 not shown) Histogram of bond angle deviations from ideal: 100.65 - 107.32: 3575 107.32 - 113.98: 71451 113.98 - 120.64: 43996 120.64 - 127.31: 45481 127.31 - 133.97: 753 Bond angle restraints: 165256 Sorted by residual: angle pdb=" CE1 TQN C 301 " pdb=" CD9 TQN C 301 " pdb=" C59 TQN C 301 " ideal model delta sigma weight residual 109.50 133.94 -24.44 3.00e+00 1.11e-01 6.64e+01 angle pdb=" CE1 TQN G 301 " pdb=" CD9 TQN G 301 " pdb=" C59 TQN G 301 " ideal model delta sigma weight residual 109.50 133.94 -24.44 3.00e+00 1.11e-01 6.64e+01 angle pdb=" CE1 TQN A 302 " pdb=" CD9 TQN A 302 " pdb=" C59 TQN A 302 " ideal model delta sigma weight residual 109.50 133.93 -24.43 3.00e+00 1.11e-01 6.63e+01 angle pdb=" CE1 TQN I 301 " pdb=" CD9 TQN I 301 " pdb=" C59 TQN I 301 " ideal model delta sigma weight residual 109.50 133.93 -24.43 3.00e+00 1.11e-01 6.63e+01 angle pdb=" CE1 TQN U 301 " pdb=" CD9 TQN U 301 " pdb=" C59 TQN U 301 " ideal model delta sigma weight residual 109.50 133.93 -24.43 3.00e+00 1.11e-01 6.63e+01 ... (remaining 165251 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.14: 71369 35.14 - 70.29: 2746 70.29 - 105.43: 427 105.43 - 140.58: 26 140.58 - 175.72: 52 Dihedral angle restraints: 74620 sinusoidal: 30654 harmonic: 43966 Sorted by residual: dihedral pdb=" C75 TQN E 301 " pdb=" C76 TQN E 301 " pdb=" C77 TQN E 301 " pdb=" C78 TQN E 301 " ideal model delta sinusoidal sigma weight residual 99.21 -85.07 -175.72 1 3.00e+01 1.11e-03 2.13e+01 dihedral pdb=" C75 TQN N 301 " pdb=" C76 TQN N 301 " pdb=" C77 TQN N 301 " pdb=" C78 TQN N 301 " ideal model delta sinusoidal sigma weight residual 99.21 -85.09 -175.70 1 3.00e+01 1.11e-03 2.13e+01 dihedral pdb=" C75 TQN U 301 " pdb=" C76 TQN U 301 " pdb=" C77 TQN U 301 " pdb=" C78 TQN U 301 " ideal model delta sinusoidal sigma weight residual 99.21 -85.10 -175.69 1 3.00e+01 1.11e-03 2.13e+01 ... (remaining 74617 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.350: 19292 0.350 - 0.701: 0 0.701 - 1.051: 0 1.051 - 1.401: 0 1.401 - 1.752: 26 Chirality restraints: 19318 Sorted by residual: chirality pdb=" C2 TLW N 302 " pdb=" C1 TLW N 302 " pdb=" C3 TLW N 302 " pdb=" O6 TLW N 302 " both_signs ideal model delta sigma weight residual False -2.43 -0.68 -1.75 2.00e-01 2.50e+01 7.67e+01 chirality pdb=" C2 TLW I 302 " pdb=" C1 TLW I 302 " pdb=" C3 TLW I 302 " pdb=" O6 TLW I 302 " both_signs ideal model delta sigma weight residual False -2.43 -0.68 -1.75 2.00e-01 2.50e+01 7.66e+01 chirality pdb=" C2 TLW O 302 " pdb=" C1 TLW O 302 " pdb=" C3 TLW O 302 " pdb=" O6 TLW O 302 " both_signs ideal model delta sigma weight residual False -2.43 -0.68 -1.75 2.00e-01 2.50e+01 7.66e+01 ... (remaining 19315 not shown) Planarity restraints: 21580 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C THR l 341 " 0.019 5.00e-02 4.00e+02 2.94e-02 1.38e+00 pdb=" N PRO l 342 " -0.051 5.00e-02 4.00e+02 pdb=" CA PRO l 342 " 0.015 5.00e-02 4.00e+02 pdb=" CD PRO l 342 " 0.016 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C THR i 341 " 0.019 5.00e-02 4.00e+02 2.93e-02 1.38e+00 pdb=" N PRO i 342 " -0.051 5.00e-02 4.00e+02 pdb=" CA PRO i 342 " 0.015 5.00e-02 4.00e+02 pdb=" CD PRO i 342 " 0.016 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C THR s 341 " -0.019 5.00e-02 4.00e+02 2.93e-02 1.38e+00 pdb=" N PRO s 342 " 0.051 5.00e-02 4.00e+02 pdb=" CA PRO s 342 " -0.015 5.00e-02 4.00e+02 pdb=" CD PRO s 342 " -0.016 5.00e-02 4.00e+02 ... (remaining 21577 not shown) Histogram of nonbonded interaction distances: 1.98 - 2.56: 1533 2.56 - 3.15: 100506 3.15 - 3.73: 186257 3.73 - 4.32: 271062 4.32 - 4.90: 465470 Nonbonded interactions: 1024828 Sorted by model distance: nonbonded pdb=" OG1 THR22 17 " pdb=" O THR22 43 " model vdw 1.980 2.440 nonbonded pdb=" OG1 THR21 17 " pdb=" O THR21 43 " model vdw 1.980 2.440 nonbonded pdb=" OG1 THR25 17 " pdb=" O THR25 43 " model vdw 1.980 2.440 nonbonded pdb=" OG1 THR26 17 " pdb=" O THR26 43 " model vdw 1.980 2.440 nonbonded pdb=" OG1 THR17 17 " pdb=" O THR17 43 " model vdw 1.980 2.440 ... (remaining 1024823 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 '1' selection = chain '10' selection = chain '11' selection = chain '12' selection = chain '13' selection = chain '14' selection = chain '15' selection = chain '16' selection = chain '17' selection = chain '18' selection = chain '19' selection = chain '2' selection = chain '20' selection = chain '21' selection = chain '22' selection = chain '23' selection = chain '24' selection = chain '25' selection = chain '26' selection = chain '3' selection = chain '4' selection = chain '5' selection = chain '6' selection = chain '7' selection = chain '8' selection = chain '9' } ncs_group { reference = (chain 'A' and resid 22 through 232) selection = (chain 'B' and resid 22 through 232) selection = (chain 'C' and resid 22 through 232) selection = (chain 'D' and resid 22 through 232) selection = (chain 'E' and resid 22 through 232) selection = (chain 'F' and resid 22 through 232) selection = (chain 'G' and resid 22 through 232) selection = (chain 'H' and resid 22 through 232) selection = (chain 'I' and resid 22 through 232) selection = (chain 'J' and resid 22 through 232) selection = (chain 'K' and resid 22 through 232) selection = (chain 'L' and resid 22 through 232) selection = (chain 'M' and resid 22 through 232) selection = (chain 'N' and resid 22 through 232) selection = (chain 'O' and resid 22 through 232) selection = (chain 'P' and resid 22 through 232) selection = (chain 'Q' and resid 22 through 232) selection = (chain 'R' and resid 22 through 232) selection = (chain 'S' and resid 22 through 232) selection = (chain 'T' and resid 22 through 232) selection = (chain 'U' and resid 22 through 232) selection = (chain 'V' and resid 22 through 232) selection = (chain 'W' and resid 22 through 232) selection = (chain 'X' and resid 22 through 232) selection = (chain 'Y' and resid 22 through 232) selection = (chain 'Z' and resid 22 through 232) } ncs_group { reference = chain 'a' selection = chain 'b' selection = chain 'c' selection = chain 'd' selection = chain 'e' selection = chain 'f' selection = chain 'g' selection = chain 'h' selection = chain 'i' selection = chain 'j' selection = chain 'k' selection = chain 'l' selection = chain 'm' selection = chain 'n' selection = chain 'o' selection = chain 'p' selection = chain 'q' selection = chain 'r' selection = chain 's' selection = chain 't' selection = chain 'u' selection = chain 'v' selection = chain 'w' selection = chain 'x' selection = chain 'y' selection = chain 'z' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 3.940 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: 0.110 Extract box with map and model: 20.080 Check model and map are aligned: 1.300 Set scattering table: 0.750 Process input model: 257.260 Find NCS groups from input model: 6.560 Set up NCS constraints: 1.850 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:10.320 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 302.200 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8354 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 : 0.007 0.229 122096 Z= 0.471 Angle : 0.702 24.443 165256 Z= 0.300 Chirality : 0.077 1.752 19318 Planarity : 0.002 0.029 21580 Dihedral : 19.631 175.719 46332 Min Nonbonded Distance : 1.980 Molprobity Statistics. All-atom Clashscore : 30.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.28 % Favored : 92.72 % Rotamer: Outliers : 2.50 % Allowed : 15.14 % Favored : 82.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.56 (0.07), residues: 15366 helix: 3.12 (0.10), residues: 2860 sheet: 0.74 (0.08), residues: 4966 loop : -1.03 (0.07), residues: 7540 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP A 221 HIS 0.001 0.000 HIS G 162 PHE 0.014 0.001 PHE 7 70 TYR 0.009 0.001 TYR14 36 ARG 0.002 0.000 ARG m 32 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30732 Ramachandran restraints generated. 15366 Oldfield, 0 Emsley, 15366 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30732 Ramachandran restraints generated. 15366 Oldfield, 0 Emsley, 15366 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1760 residues out of total 12818 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 321 poor density : 1439 time to evaluate : 9.067 Fit side-chains REVERT: a 79 MET cc_start: 0.8391 (OUTLIER) cc_final: 0.8111 (ttm) REVERT: e 79 MET cc_start: 0.8427 (OUTLIER) cc_final: 0.8095 (ttm) REVERT: f 88 MET cc_start: 0.8915 (mmm) cc_final: 0.8678 (mmm) REVERT: f 241 ASN cc_start: 0.9003 (m-40) cc_final: 0.8770 (m-40) REVERT: g 267 GLU cc_start: 0.8105 (mm-30) cc_final: 0.7874 (mm-30) REVERT: h 88 MET cc_start: 0.8928 (mmm) cc_final: 0.8680 (mmm) REVERT: m 196 MET cc_start: 0.8592 (mmm) cc_final: 0.8235 (tpp) REVERT: n 79 MET cc_start: 0.8370 (OUTLIER) cc_final: 0.8112 (ttm) REVERT: r 79 MET cc_start: 0.8449 (OUTLIER) cc_final: 0.8108 (ttm) REVERT: s 88 MET cc_start: 0.8942 (mmm) cc_final: 0.8709 (mmm) REVERT: s 241 ASN cc_start: 0.9008 (m-40) cc_final: 0.8773 (m-40) REVERT: t 267 GLU cc_start: 0.8089 (mm-30) cc_final: 0.7861 (mm-30) REVERT: u 88 MET cc_start: 0.8927 (mmm) cc_final: 0.8674 (mmm) REVERT: B 125 GLU cc_start: 0.7525 (OUTLIER) cc_final: 0.7271 (tp30) REVERT: C 125 GLU cc_start: 0.7499 (OUTLIER) cc_final: 0.7087 (tt0) REVERT: E 125 GLU cc_start: 0.7543 (OUTLIER) cc_final: 0.7316 (tt0) REVERT: F 125 GLU cc_start: 0.7532 (OUTLIER) cc_final: 0.7123 (tt0) REVERT: G 125 GLU cc_start: 0.7509 (OUTLIER) cc_final: 0.7097 (tt0) REVERT: G 219 MET cc_start: 0.8597 (ttm) cc_final: 0.8397 (ttm) REVERT: I 125 GLU cc_start: 0.7439 (OUTLIER) cc_final: 0.7095 (tt0) REVERT: J 125 GLU cc_start: 0.7567 (OUTLIER) cc_final: 0.7118 (tt0) REVERT: L 125 GLU cc_start: 0.7532 (OUTLIER) cc_final: 0.7330 (tp30) REVERT: M 125 GLU cc_start: 0.7490 (OUTLIER) cc_final: 0.7285 (tp30) REVERT: O 125 GLU cc_start: 0.7531 (OUTLIER) cc_final: 0.7278 (tp30) REVERT: P 125 GLU cc_start: 0.7515 (OUTLIER) cc_final: 0.7110 (tt0) REVERT: R 125 GLU cc_start: 0.7529 (OUTLIER) cc_final: 0.7304 (tt0) REVERT: S 125 GLU cc_start: 0.7507 (OUTLIER) cc_final: 0.7097 (tt0) REVERT: T 125 GLU cc_start: 0.7494 (OUTLIER) cc_final: 0.7091 (tt0) REVERT: V 125 GLU cc_start: 0.7450 (OUTLIER) cc_final: 0.7123 (tt0) REVERT: W 125 GLU cc_start: 0.7562 (OUTLIER) cc_final: 0.7093 (tt0) outliers start: 321 outliers final: 183 residues processed: 1604 average time/residue: 1.8531 time to fit residues: 4159.1647 Evaluate side-chains 1506 residues out of total 12818 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 203 poor density : 1303 time to evaluate : 9.454 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 THR Chi-restraints excluded: chain A residue 40 ILE Chi-restraints excluded: chain a residue 79 MET Chi-restraints excluded: chain a residue 184 THR Chi-restraints excluded: chain a residue 185 ILE Chi-restraints excluded: chain a residue 190 ASN Chi-restraints excluded: chain a residue 325 SER Chi-restraints excluded: chain 1 residue 14 CYS Chi-restraints excluded: chain 1 residue 16 ILE Chi-restraints excluded: chain b residue 185 ILE Chi-restraints excluded: chain b residue 190 ASN Chi-restraints excluded: chain b residue 325 SER Chi-restraints excluded: chain c residue 184 THR Chi-restraints excluded: chain c residue 185 ILE Chi-restraints excluded: chain c residue 190 ASN Chi-restraints excluded: chain c residue 325 SER Chi-restraints excluded: chain d residue 190 ASN Chi-restraints excluded: chain e residue 79 MET Chi-restraints excluded: chain e residue 190 ASN Chi-restraints excluded: chain e residue 325 SER Chi-restraints excluded: chain f residue 79 MET Chi-restraints excluded: chain f residue 185 ILE Chi-restraints excluded: chain f residue 190 ASN Chi-restraints excluded: chain f residue 325 SER Chi-restraints excluded: chain g residue 185 ILE Chi-restraints excluded: chain g residue 190 ASN Chi-restraints excluded: chain g residue 325 SER Chi-restraints excluded: chain h residue 190 ASN Chi-restraints excluded: chain h residue 325 SER Chi-restraints excluded: chain i residue 184 THR Chi-restraints excluded: chain i residue 185 ILE Chi-restraints excluded: chain i residue 190 ASN Chi-restraints excluded: chain i residue 325 SER Chi-restraints excluded: chain j residue 79 MET Chi-restraints excluded: chain j residue 185 ILE Chi-restraints excluded: chain j residue 190 ASN Chi-restraints excluded: chain j residue 325 SER Chi-restraints excluded: chain k residue 190 ASN Chi-restraints excluded: chain k residue 325 SER Chi-restraints excluded: chain l residue 79 MET Chi-restraints excluded: chain l residue 185 ILE Chi-restraints excluded: chain l residue 190 ASN Chi-restraints excluded: chain l residue 325 SER Chi-restraints excluded: chain m residue 185 ILE Chi-restraints excluded: chain m residue 190 ASN Chi-restraints excluded: chain m residue 325 SER Chi-restraints excluded: chain n residue 79 MET Chi-restraints excluded: chain n residue 185 ILE Chi-restraints excluded: chain n residue 190 ASN Chi-restraints excluded: chain n residue 325 SER Chi-restraints excluded: chain o residue 185 ILE Chi-restraints excluded: chain o residue 190 ASN Chi-restraints excluded: chain o residue 325 SER Chi-restraints excluded: chain p residue 185 ILE Chi-restraints excluded: chain p residue 190 ASN Chi-restraints excluded: chain p residue 325 SER Chi-restraints excluded: chain q residue 190 ASN Chi-restraints excluded: chain r residue 79 MET Chi-restraints excluded: chain r residue 190 ASN Chi-restraints excluded: chain r residue 325 SER Chi-restraints excluded: chain s residue 79 MET Chi-restraints excluded: chain s residue 184 THR Chi-restraints excluded: chain s residue 185 ILE Chi-restraints excluded: chain s residue 190 ASN Chi-restraints excluded: chain s residue 325 SER Chi-restraints excluded: chain t residue 184 THR Chi-restraints excluded: chain t residue 185 ILE Chi-restraints excluded: chain t residue 190 ASN Chi-restraints excluded: chain t residue 325 SER Chi-restraints excluded: chain u residue 190 ASN Chi-restraints excluded: chain u residue 325 SER Chi-restraints excluded: chain v residue 185 ILE Chi-restraints excluded: chain v residue 190 ASN Chi-restraints excluded: chain v residue 325 SER Chi-restraints excluded: chain w residue 79 MET Chi-restraints excluded: chain w residue 184 THR Chi-restraints excluded: chain w residue 185 ILE Chi-restraints excluded: chain w residue 190 ASN Chi-restraints excluded: chain w residue 325 SER Chi-restraints excluded: chain x residue 190 ASN Chi-restraints excluded: chain x residue 325 SER Chi-restraints excluded: chain y residue 185 ILE Chi-restraints excluded: chain y residue 190 ASN Chi-restraints excluded: chain y residue 325 SER Chi-restraints excluded: chain z residue 190 ASN Chi-restraints excluded: chain z residue 325 SER Chi-restraints excluded: chain 2 residue 14 CYS Chi-restraints excluded: chain 2 residue 16 ILE Chi-restraints excluded: chain 3 residue 14 CYS Chi-restraints excluded: chain 3 residue 16 ILE Chi-restraints excluded: chain 4 residue 14 CYS Chi-restraints excluded: chain 4 residue 16 ILE Chi-restraints excluded: chain 5 residue 14 CYS Chi-restraints excluded: chain 5 residue 16 ILE Chi-restraints excluded: chain 6 residue 14 CYS Chi-restraints excluded: chain 6 residue 16 ILE Chi-restraints excluded: chain 7 residue 14 CYS Chi-restraints excluded: chain 7 residue 16 ILE Chi-restraints excluded: chain 8 residue 14 CYS Chi-restraints excluded: chain 8 residue 16 ILE Chi-restraints excluded: chain 9 residue 14 CYS Chi-restraints excluded: chain 9 residue 16 ILE Chi-restraints excluded: chain 10 residue 14 CYS Chi-restraints excluded: chain 10 residue 16 ILE Chi-restraints excluded: chain 11 residue 14 CYS Chi-restraints excluded: chain 11 residue 16 ILE Chi-restraints excluded: chain 12 residue 14 CYS Chi-restraints excluded: chain 12 residue 16 ILE Chi-restraints excluded: chain 13 residue 14 CYS Chi-restraints excluded: chain 13 residue 16 ILE Chi-restraints excluded: chain 14 residue 14 CYS Chi-restraints excluded: chain 14 residue 16 ILE Chi-restraints excluded: chain 15 residue 14 CYS Chi-restraints excluded: chain 15 residue 16 ILE Chi-restraints excluded: chain 16 residue 14 CYS Chi-restraints excluded: chain 16 residue 16 ILE Chi-restraints excluded: chain 17 residue 14 CYS Chi-restraints excluded: chain 17 residue 16 ILE Chi-restraints excluded: chain 18 residue 14 CYS Chi-restraints excluded: chain 18 residue 16 ILE Chi-restraints excluded: chain 19 residue 14 CYS Chi-restraints excluded: chain 19 residue 16 ILE Chi-restraints excluded: chain 20 residue 14 CYS Chi-restraints excluded: chain 20 residue 16 ILE Chi-restraints excluded: chain 21 residue 14 CYS Chi-restraints excluded: chain 21 residue 16 ILE Chi-restraints excluded: chain 22 residue 14 CYS Chi-restraints excluded: chain 22 residue 16 ILE Chi-restraints excluded: chain 23 residue 14 CYS Chi-restraints excluded: chain 23 residue 16 ILE Chi-restraints excluded: chain 24 residue 14 CYS Chi-restraints excluded: chain 24 residue 16 ILE Chi-restraints excluded: chain 25 residue 14 CYS Chi-restraints excluded: chain 25 residue 16 ILE Chi-restraints excluded: chain 26 residue 14 CYS Chi-restraints excluded: chain 26 residue 16 ILE Chi-restraints excluded: chain B residue 36 THR Chi-restraints excluded: chain B residue 40 ILE Chi-restraints excluded: chain B residue 125 GLU Chi-restraints excluded: chain C residue 36 THR Chi-restraints excluded: chain C residue 40 ILE Chi-restraints excluded: chain C residue 125 GLU Chi-restraints excluded: chain D residue 36 THR Chi-restraints excluded: chain D residue 40 ILE Chi-restraints excluded: chain E residue 36 THR Chi-restraints excluded: chain E residue 40 ILE Chi-restraints excluded: chain E residue 99 ASP Chi-restraints excluded: chain E residue 125 GLU Chi-restraints excluded: chain F residue 36 THR Chi-restraints excluded: chain F residue 40 ILE Chi-restraints excluded: chain F residue 125 GLU Chi-restraints excluded: chain G residue 36 THR Chi-restraints excluded: chain G residue 40 ILE Chi-restraints excluded: chain G residue 125 GLU Chi-restraints excluded: chain H residue 36 THR Chi-restraints excluded: chain H residue 40 ILE Chi-restraints excluded: chain I residue 36 THR Chi-restraints excluded: chain I residue 40 ILE Chi-restraints excluded: chain I residue 125 GLU Chi-restraints excluded: chain J residue 36 THR Chi-restraints excluded: chain J residue 40 ILE Chi-restraints excluded: chain J residue 125 GLU Chi-restraints excluded: chain K residue 36 THR Chi-restraints excluded: chain K residue 40 ILE Chi-restraints excluded: chain L residue 36 THR Chi-restraints excluded: chain L residue 40 ILE Chi-restraints excluded: chain L residue 125 GLU Chi-restraints excluded: chain M residue 36 THR Chi-restraints excluded: chain M residue 40 ILE Chi-restraints excluded: chain M residue 125 GLU Chi-restraints excluded: chain N residue 36 THR Chi-restraints excluded: chain N residue 40 ILE Chi-restraints excluded: chain O residue 36 THR Chi-restraints excluded: chain O residue 40 ILE Chi-restraints excluded: chain O residue 125 GLU Chi-restraints excluded: chain P residue 36 THR Chi-restraints excluded: chain P residue 40 ILE Chi-restraints excluded: chain P residue 125 GLU Chi-restraints excluded: chain Q residue 36 THR Chi-restraints excluded: chain Q residue 40 ILE Chi-restraints excluded: chain R residue 36 THR Chi-restraints excluded: chain R residue 40 ILE Chi-restraints excluded: chain R residue 99 ASP Chi-restraints excluded: chain R residue 125 GLU Chi-restraints excluded: chain S residue 36 THR Chi-restraints excluded: chain S residue 40 ILE Chi-restraints excluded: chain S residue 125 GLU Chi-restraints excluded: chain T residue 36 THR Chi-restraints excluded: chain T residue 40 ILE Chi-restraints excluded: chain T residue 125 GLU Chi-restraints excluded: chain U residue 36 THR Chi-restraints excluded: chain U residue 40 ILE Chi-restraints excluded: chain V residue 36 THR Chi-restraints excluded: chain V residue 40 ILE Chi-restraints excluded: chain V residue 125 GLU Chi-restraints excluded: chain W residue 36 THR Chi-restraints excluded: chain W residue 40 ILE Chi-restraints excluded: chain W residue 125 GLU Chi-restraints excluded: chain X residue 36 THR Chi-restraints excluded: chain X residue 40 ILE Chi-restraints excluded: chain Y residue 40 ILE Chi-restraints excluded: chain Z residue 36 THR Chi-restraints excluded: chain Z residue 40 ILE Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1534 random chunks: chunk 1295 optimal weight: 2.9990 chunk 1162 optimal weight: 10.0000 chunk 645 optimal weight: 9.9990 chunk 397 optimal weight: 3.9990 chunk 784 optimal weight: 0.0470 chunk 621 optimal weight: 0.6980 chunk 1202 optimal weight: 1.9990 chunk 465 optimal weight: 10.0000 chunk 731 optimal weight: 9.9990 chunk 894 optimal weight: 30.0000 chunk 1393 optimal weight: 10.0000 overall best weight: 1.9484 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 210 ASN a 161 ASN a 178 GLN a 350 GLN b 159 GLN b 161 ASN b 241 ASN b 350 GLN c 159 GLN c 161 ASN c 178 GLN c 350 GLN d 159 GLN d 161 ASN d 178 GLN d 350 GLN e 161 ASN e 241 ASN f 161 ASN f 178 GLN f 350 GLN g 178 GLN g 241 ASN g 350 GLN h 159 GLN h 161 ASN h 178 GLN h 241 ASN h 350 GLN i 159 GLN i 161 ASN i 178 GLN i 350 GLN j 159 GLN j 161 ASN j 178 GLN j 241 ASN k 159 GLN k 161 ASN k 178 GLN k 241 ASN k 350 GLN l 159 GLN l 161 ASN l 178 GLN l 241 ASN m 161 ASN m 178 GLN n 161 ASN n 178 GLN n 350 GLN o 159 GLN o 161 ASN o 241 ASN o 350 GLN p 178 GLN p 350 GLN q 159 GLN q 161 ASN q 178 GLN r 161 ASN r 241 ASN s 161 ASN s 178 GLN t 178 GLN t 241 ASN t 350 GLN u 159 GLN u 161 ASN u 178 GLN u 241 ASN v 161 ASN v 178 GLN v 350 GLN w 161 ASN w 178 GLN w 241 ASN x 159 GLN x 161 ASN x 178 GLN x 241 ASN x 350 GLN y 161 ASN y 178 GLN y 241 ASN z 178 GLN D 210 ASN E 210 ASN F 210 ASN G 210 ASN H 210 ASN I 210 ASN J 210 ASN K 210 ASN L 210 ASN M 210 ASN N 210 ASN P 210 ASN Q 210 ASN R 210 ASN S 210 ASN U 210 ASN V 210 ASN W 210 ASN X 210 ASN Y 210 ASN Z 210 ASN Total number of N/Q/H flips: 107 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8430 moved from start: 0.1153 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 122096 Z= 0.203 Angle : 0.576 6.303 165256 Z= 0.291 Chirality : 0.045 0.133 19318 Planarity : 0.004 0.045 21580 Dihedral : 16.501 170.253 20474 Min Nonbonded Distance : 2.151 Molprobity Statistics. All-atom Clashscore : 9.51 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.35 % Favored : 92.65 % Rotamer: Outliers : 3.48 % Allowed : 14.29 % Favored : 82.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.23 (0.07), residues: 15366 helix: 2.46 (0.10), residues: 2834 sheet: 0.79 (0.08), residues: 4420 loop : -1.11 (0.07), residues: 8112 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP J 221 HIS 0.002 0.000 HIS A 162 PHE 0.025 0.001 PHE22 70 TYR 0.011 0.001 TYR24 36 ARG 0.005 0.000 ARG g 32 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30732 Ramachandran restraints generated. 15366 Oldfield, 0 Emsley, 15366 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30732 Ramachandran restraints generated. 15366 Oldfield, 0 Emsley, 15366 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1787 residues out of total 12818 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 446 poor density : 1341 time to evaluate : 9.804 Fit side-chains REVERT: a 160 LEU cc_start: 0.8922 (OUTLIER) cc_final: 0.8591 (pp) REVERT: b 160 LEU cc_start: 0.8960 (OUTLIER) cc_final: 0.8635 (pp) REVERT: c 160 LEU cc_start: 0.8924 (OUTLIER) cc_final: 0.8602 (pp) REVERT: e 160 LEU cc_start: 0.8924 (OUTLIER) cc_final: 0.8598 (pp) REVERT: f 88 MET cc_start: 0.9077 (mmm) cc_final: 0.8809 (mmm) REVERT: g 160 LEU cc_start: 0.8934 (OUTLIER) cc_final: 0.8611 (pp) REVERT: g 245 ASN cc_start: 0.7901 (p0) cc_final: 0.7656 (p0) REVERT: g 267 GLU cc_start: 0.8147 (mm-30) cc_final: 0.7937 (mm-30) REVERT: h 88 MET cc_start: 0.9078 (mmm) cc_final: 0.8836 (mmm) REVERT: l 77 THR cc_start: 0.7256 (p) cc_final: 0.7012 (p) REVERT: l 160 LEU cc_start: 0.8936 (OUTLIER) cc_final: 0.8613 (pp) REVERT: m 160 LEU cc_start: 0.8940 (OUTLIER) cc_final: 0.8634 (pp) REVERT: n 160 LEU cc_start: 0.8915 (OUTLIER) cc_final: 0.8579 (pp) REVERT: o 160 LEU cc_start: 0.8960 (OUTLIER) cc_final: 0.8639 (pp) REVERT: o 245 ASN cc_start: 0.7905 (p0) cc_final: 0.7701 (p0) REVERT: p 160 LEU cc_start: 0.8922 (OUTLIER) cc_final: 0.8600 (pp) REVERT: r 160 LEU cc_start: 0.8918 (OUTLIER) cc_final: 0.8582 (pp) REVERT: s 88 MET cc_start: 0.9069 (mmm) cc_final: 0.8783 (mmm) REVERT: t 160 LEU cc_start: 0.8938 (OUTLIER) cc_final: 0.8615 (pp) REVERT: t 245 ASN cc_start: 0.7920 (p0) cc_final: 0.7679 (p0) REVERT: t 267 GLU cc_start: 0.8144 (mm-30) cc_final: 0.7908 (mm-30) REVERT: u 88 MET cc_start: 0.9074 (mmm) cc_final: 0.8827 (mmm) REVERT: v 160 LEU cc_start: 0.8936 (OUTLIER) cc_final: 0.8589 (pp) REVERT: y 77 THR cc_start: 0.7214 (p) cc_final: 0.6964 (p) REVERT: y 160 LEU cc_start: 0.8927 (OUTLIER) cc_final: 0.8602 (pp) REVERT: z 160 LEU cc_start: 0.8942 (OUTLIER) cc_final: 0.8644 (pp) REVERT: 5 40 LEU cc_start: 0.6979 (OUTLIER) cc_final: 0.6356 (tt) REVERT: 18 40 LEU cc_start: 0.7030 (OUTLIER) cc_final: 0.6409 (tt) REVERT: C 232 MET cc_start: 0.6884 (OUTLIER) cc_final: 0.6505 (mtm) REVERT: E 111 ARG cc_start: 0.8522 (tpp80) cc_final: 0.8284 (tpt-90) REVERT: F 111 ARG cc_start: 0.8608 (tpp80) cc_final: 0.8303 (tpt-90) REVERT: I 111 ARG cc_start: 0.8503 (tpp80) cc_final: 0.8240 (tpt-90) REVERT: J 111 ARG cc_start: 0.8502 (tpp80) cc_final: 0.8284 (tpp80) REVERT: N 232 MET cc_start: 0.6804 (OUTLIER) cc_final: 0.6521 (mtm) REVERT: R 111 ARG cc_start: 0.8536 (tpp80) cc_final: 0.8284 (tpt-90) REVERT: S 111 ARG cc_start: 0.8605 (tpp80) cc_final: 0.8303 (tpt-90) REVERT: V 111 ARG cc_start: 0.8508 (tpp80) cc_final: 0.8248 (tpt-90) REVERT: W 111 ARG cc_start: 0.8506 (tpp80) cc_final: 0.8284 (tpp80) REVERT: Y 36 THR cc_start: 0.8311 (m) cc_final: 0.8099 (p) outliers start: 446 outliers final: 113 residues processed: 1639 average time/residue: 1.9950 time to fit residues: 4529.3948 Evaluate side-chains 1458 residues out of total 12818 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 132 poor density : 1326 time to evaluate : 9.640 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 THR Chi-restraints excluded: chain A residue 40 ILE Chi-restraints excluded: chain A residue 232 MET Chi-restraints excluded: chain a residue 124 THR Chi-restraints excluded: chain a residue 160 LEU Chi-restraints excluded: chain 1 residue 40 LEU Chi-restraints excluded: chain b residue 20 GLU Chi-restraints excluded: chain b residue 124 THR Chi-restraints excluded: chain b residue 160 LEU Chi-restraints excluded: chain c residue 124 THR Chi-restraints excluded: chain c residue 160 LEU Chi-restraints excluded: chain d residue 124 THR Chi-restraints excluded: chain d residue 190 ASN Chi-restraints excluded: chain d residue 325 SER Chi-restraints excluded: chain d residue 362 LEU Chi-restraints excluded: chain e residue 124 THR Chi-restraints excluded: chain e residue 160 LEU Chi-restraints excluded: chain e residue 190 ASN Chi-restraints excluded: chain f residue 124 THR Chi-restraints excluded: chain f residue 190 ASN Chi-restraints excluded: chain g residue 124 THR Chi-restraints excluded: chain g residue 160 LEU Chi-restraints excluded: chain g residue 190 ASN Chi-restraints excluded: chain h residue 124 THR Chi-restraints excluded: chain h residue 185 ILE Chi-restraints excluded: chain h residue 362 LEU Chi-restraints excluded: chain i residue 190 ASN Chi-restraints excluded: chain i residue 362 LEU Chi-restraints excluded: chain j residue 124 THR Chi-restraints excluded: chain k residue 124 THR Chi-restraints excluded: chain l residue 124 THR Chi-restraints excluded: chain l residue 160 LEU Chi-restraints excluded: chain l residue 190 ASN Chi-restraints excluded: chain l residue 362 LEU Chi-restraints excluded: chain m residue 124 THR Chi-restraints excluded: chain m residue 160 LEU Chi-restraints excluded: chain n residue 124 THR Chi-restraints excluded: chain n residue 160 LEU Chi-restraints excluded: chain o residue 20 GLU Chi-restraints excluded: chain o residue 124 THR Chi-restraints excluded: chain o residue 160 LEU Chi-restraints excluded: chain p residue 124 THR Chi-restraints excluded: chain p residue 160 LEU Chi-restraints excluded: chain q residue 124 THR Chi-restraints excluded: chain q residue 190 ASN Chi-restraints excluded: chain q residue 325 SER Chi-restraints excluded: chain q residue 362 LEU Chi-restraints excluded: chain r residue 124 THR Chi-restraints excluded: chain r residue 160 LEU Chi-restraints excluded: chain r residue 190 ASN Chi-restraints excluded: chain s residue 124 THR Chi-restraints excluded: chain s residue 190 ASN Chi-restraints excluded: chain t residue 124 THR Chi-restraints excluded: chain t residue 160 LEU Chi-restraints excluded: chain t residue 190 ASN Chi-restraints excluded: chain u residue 124 THR Chi-restraints excluded: chain u residue 185 ILE Chi-restraints excluded: chain u residue 362 LEU Chi-restraints excluded: chain v residue 160 LEU Chi-restraints excluded: chain v residue 190 ASN Chi-restraints excluded: chain w residue 124 THR Chi-restraints excluded: chain x residue 124 THR Chi-restraints excluded: chain x residue 190 ASN Chi-restraints excluded: chain y residue 124 THR Chi-restraints excluded: chain y residue 160 LEU Chi-restraints excluded: chain y residue 190 ASN Chi-restraints excluded: chain y residue 362 LEU Chi-restraints excluded: chain z residue 124 THR Chi-restraints excluded: chain z residue 160 LEU Chi-restraints excluded: chain 2 residue 40 LEU Chi-restraints excluded: chain 5 residue 40 LEU Chi-restraints excluded: chain 7 residue 40 LEU Chi-restraints excluded: chain 8 residue 40 LEU Chi-restraints excluded: chain 9 residue 40 LEU Chi-restraints excluded: chain 13 residue 40 LEU Chi-restraints excluded: chain 14 residue 40 LEU Chi-restraints excluded: chain 15 residue 40 LEU Chi-restraints excluded: chain 18 residue 40 LEU Chi-restraints excluded: chain 20 residue 40 LEU Chi-restraints excluded: chain 21 residue 40 LEU Chi-restraints excluded: chain 22 residue 40 LEU Chi-restraints excluded: chain 26 residue 40 LEU Chi-restraints excluded: chain B residue 36 THR Chi-restraints excluded: chain B residue 40 ILE Chi-restraints excluded: chain C residue 40 ILE Chi-restraints excluded: chain C residue 232 MET Chi-restraints excluded: chain D residue 40 ILE Chi-restraints excluded: chain E residue 36 THR Chi-restraints excluded: chain E residue 40 ILE Chi-restraints excluded: chain E residue 232 MET Chi-restraints excluded: chain F residue 36 THR Chi-restraints excluded: chain F residue 40 ILE Chi-restraints excluded: chain F residue 232 MET Chi-restraints excluded: chain G residue 40 ILE Chi-restraints excluded: chain H residue 36 THR Chi-restraints excluded: chain H residue 40 ILE Chi-restraints excluded: chain I residue 36 THR Chi-restraints excluded: chain I residue 40 ILE Chi-restraints excluded: chain J residue 36 THR Chi-restraints excluded: chain J residue 40 ILE Chi-restraints excluded: chain K residue 36 THR Chi-restraints excluded: chain K residue 40 ILE Chi-restraints excluded: chain L residue 30 LEU Chi-restraints excluded: chain L residue 40 ILE Chi-restraints excluded: chain L residue 99 ASP Chi-restraints excluded: chain M residue 36 THR Chi-restraints excluded: chain M residue 40 ILE Chi-restraints excluded: chain N residue 36 THR Chi-restraints excluded: chain N residue 40 ILE Chi-restraints excluded: chain N residue 232 MET Chi-restraints excluded: chain O residue 36 THR Chi-restraints excluded: chain O residue 40 ILE Chi-restraints excluded: chain P residue 40 ILE Chi-restraints excluded: chain Q residue 40 ILE Chi-restraints excluded: chain R residue 40 ILE Chi-restraints excluded: chain R residue 232 MET Chi-restraints excluded: chain S residue 36 THR Chi-restraints excluded: chain S residue 40 ILE Chi-restraints excluded: chain S residue 232 MET Chi-restraints excluded: chain T residue 40 ILE Chi-restraints excluded: chain U residue 36 THR Chi-restraints excluded: chain U residue 40 ILE Chi-restraints excluded: chain V residue 36 THR Chi-restraints excluded: chain V residue 40 ILE Chi-restraints excluded: chain W residue 36 THR Chi-restraints excluded: chain W residue 40 ILE Chi-restraints excluded: chain X residue 36 THR Chi-restraints excluded: chain X residue 40 ILE Chi-restraints excluded: chain Y residue 40 ILE Chi-restraints excluded: chain Y residue 232 MET Chi-restraints excluded: chain Z residue 40 ILE Chi-restraints excluded: chain Z residue 125 GLU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1534 random chunks: chunk 774 optimal weight: 4.9990 chunk 432 optimal weight: 10.0000 chunk 1159 optimal weight: 8.9990 chunk 948 optimal weight: 50.0000 chunk 384 optimal weight: 20.0000 chunk 1395 optimal weight: 8.9990 chunk 1507 optimal weight: 6.9990 chunk 1242 optimal weight: 0.0770 chunk 1383 optimal weight: 9.9990 chunk 475 optimal weight: 9.9990 chunk 1119 optimal weight: 8.9990 overall best weight: 6.0146 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** a 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 159 GLN a 178 GLN b 83 ASN b 178 GLN b 241 ASN c 178 GLN ** d 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 178 GLN ** d 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 159 GLN e 178 GLN f 159 GLN f 178 GLN g 83 ASN g 159 GLN g 161 ASN g 178 GLN h 178 GLN h 241 ASN h 245 ASN i 83 ASN i 178 GLN j 83 ASN ** j 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 178 GLN ** j 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 178 GLN k 245 ASN ** k 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 178 GLN l 241 ASN ** l 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 350 GLN m 68 GLN m 99 GLN m 159 GLN m 178 GLN ** n 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 159 GLN n 178 GLN o 83 ASN o 178 GLN o 241 ASN ** o 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 159 GLN p 161 ASN p 178 GLN p 241 ASN ** p 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 178 GLN ** q 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 350 GLN r 159 GLN ** r 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 178 GLN s 159 GLN s 178 GLN t 83 ASN ** t 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 159 GLN t 161 ASN t 178 GLN u 178 GLN u 241 ASN u 245 ASN v 159 GLN v 178 GLN v 245 ASN ** v 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 83 ASN w 159 GLN ** w 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 178 GLN ** w 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 178 GLN x 245 ASN y 159 GLN y 178 GLN y 241 ASN y 245 ASN ** y 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 159 GLN z 161 ASN z 178 GLN ** z 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 210 ASN K 210 ASN U 210 ASN Total number of N/Q/H flips: 71 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8531 moved from start: 0.1890 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.059 122096 Z= 0.434 Angle : 0.708 11.310 165256 Z= 0.360 Chirality : 0.050 0.171 19318 Planarity : 0.005 0.049 21580 Dihedral : 15.792 178.105 20218 Min Nonbonded Distance : 2.191 Molprobity Statistics. All-atom Clashscore : 8.49 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.34 % Favored : 91.66 % Rotamer: Outliers : 3.96 % Allowed : 14.47 % Favored : 81.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.03 (0.07), residues: 15366 helix: 1.99 (0.09), residues: 2808 sheet: 0.74 (0.08), residues: 4732 loop : -1.23 (0.07), residues: 7826 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.002 TRP W 24 HIS 0.004 0.002 HIS Q 162 PHE 0.029 0.002 PHE26 70 TYR 0.016 0.002 TYR A 212 ARG 0.005 0.001 ARG h 32 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30732 Ramachandran restraints generated. 15366 Oldfield, 0 Emsley, 15366 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30732 Ramachandran restraints generated. 15366 Oldfield, 0 Emsley, 15366 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1877 residues out of total 12818 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 507 poor density : 1370 time to evaluate : 9.774 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: a 160 LEU cc_start: 0.9011 (OUTLIER) cc_final: 0.8610 (pp) REVERT: b 160 LEU cc_start: 0.9055 (OUTLIER) cc_final: 0.8672 (pp) REVERT: c 160 LEU cc_start: 0.9025 (OUTLIER) cc_final: 0.8683 (pp) REVERT: d 160 LEU cc_start: 0.8940 (OUTLIER) cc_final: 0.8581 (pp) REVERT: d 245 ASN cc_start: 0.8065 (p0) cc_final: 0.7798 (p0) REVERT: e 81 LEU cc_start: 0.8862 (OUTLIER) cc_final: 0.8638 (pp) REVERT: e 160 LEU cc_start: 0.8995 (OUTLIER) cc_final: 0.8676 (pp) REVERT: e 245 ASN cc_start: 0.8167 (p0) cc_final: 0.7900 (p0) REVERT: e 252 LYS cc_start: 0.8850 (ttmp) cc_final: 0.8522 (tttm) REVERT: f 81 LEU cc_start: 0.8772 (OUTLIER) cc_final: 0.8297 (pp) REVERT: f 160 LEU cc_start: 0.8970 (OUTLIER) cc_final: 0.8650 (pp) REVERT: g 160 LEU cc_start: 0.9048 (OUTLIER) cc_final: 0.8661 (pp) REVERT: g 245 ASN cc_start: 0.8074 (p0) cc_final: 0.7809 (p0) REVERT: g 267 GLU cc_start: 0.8221 (mm-30) cc_final: 0.8010 (mm-30) REVERT: h 160 LEU cc_start: 0.8996 (OUTLIER) cc_final: 0.8636 (pp) REVERT: i 160 LEU cc_start: 0.8983 (OUTLIER) cc_final: 0.8615 (pp) REVERT: i 245 ASN cc_start: 0.8141 (p0) cc_final: 0.7840 (p0) REVERT: j 160 LEU cc_start: 0.9048 (OUTLIER) cc_final: 0.8683 (pp) REVERT: j 245 ASN cc_start: 0.8092 (p0) cc_final: 0.7853 (p0) REVERT: k 160 LEU cc_start: 0.9050 (OUTLIER) cc_final: 0.8720 (pp) REVERT: k 245 ASN cc_start: 0.8090 (OUTLIER) cc_final: 0.7735 (p0) REVERT: l 160 LEU cc_start: 0.9056 (OUTLIER) cc_final: 0.8685 (pp) REVERT: m 160 LEU cc_start: 0.9016 (OUTLIER) cc_final: 0.8666 (pp) REVERT: m 245 ASN cc_start: 0.8091 (p0) cc_final: 0.7826 (p0) REVERT: m 362 LEU cc_start: 0.8795 (OUTLIER) cc_final: 0.8554 (pt) REVERT: n 160 LEU cc_start: 0.9008 (OUTLIER) cc_final: 0.8605 (pp) REVERT: o 160 LEU cc_start: 0.9051 (OUTLIER) cc_final: 0.8672 (pp) REVERT: o 245 ASN cc_start: 0.8116 (p0) cc_final: 0.7886 (p0) REVERT: p 160 LEU cc_start: 0.9032 (OUTLIER) cc_final: 0.8666 (pp) REVERT: q 160 LEU cc_start: 0.8952 (OUTLIER) cc_final: 0.8600 (pp) REVERT: q 245 ASN cc_start: 0.8064 (p0) cc_final: 0.7797 (p0) REVERT: r 81 LEU cc_start: 0.8860 (OUTLIER) cc_final: 0.8637 (pp) REVERT: r 160 LEU cc_start: 0.8983 (OUTLIER) cc_final: 0.8658 (pp) REVERT: r 245 ASN cc_start: 0.8185 (p0) cc_final: 0.7907 (p0) REVERT: s 81 LEU cc_start: 0.8772 (OUTLIER) cc_final: 0.8297 (pp) REVERT: s 160 LEU cc_start: 0.8970 (OUTLIER) cc_final: 0.8647 (pp) REVERT: t 160 LEU cc_start: 0.9045 (OUTLIER) cc_final: 0.8657 (pp) REVERT: t 245 ASN cc_start: 0.8090 (p0) cc_final: 0.7827 (p0) REVERT: t 267 GLU cc_start: 0.8222 (mm-30) cc_final: 0.8012 (mm-30) REVERT: u 160 LEU cc_start: 0.8995 (OUTLIER) cc_final: 0.8634 (pp) REVERT: v 160 LEU cc_start: 0.8987 (OUTLIER) cc_final: 0.8637 (pp) REVERT: v 245 ASN cc_start: 0.8121 (OUTLIER) cc_final: 0.7818 (p0) REVERT: w 160 LEU cc_start: 0.9047 (OUTLIER) cc_final: 0.8682 (pp) REVERT: w 245 ASN cc_start: 0.8071 (p0) cc_final: 0.7834 (p0) REVERT: x 160 LEU cc_start: 0.9050 (OUTLIER) cc_final: 0.8721 (pp) REVERT: x 245 ASN cc_start: 0.8110 (OUTLIER) cc_final: 0.7751 (p0) REVERT: y 160 LEU cc_start: 0.9063 (OUTLIER) cc_final: 0.8694 (pp) REVERT: y 245 ASN cc_start: 0.8144 (OUTLIER) cc_final: 0.7798 (p0) REVERT: z 160 LEU cc_start: 0.9036 (OUTLIER) cc_final: 0.8685 (pp) REVERT: z 245 ASN cc_start: 0.8089 (p0) cc_final: 0.7797 (p0) REVERT: z 362 LEU cc_start: 0.8792 (OUTLIER) cc_final: 0.8549 (pt) REVERT: 3 40 LEU cc_start: 0.7114 (OUTLIER) cc_final: 0.6904 (tt) REVERT: 5 40 LEU cc_start: 0.7064 (OUTLIER) cc_final: 0.6724 (tt) REVERT: 16 40 LEU cc_start: 0.7119 (OUTLIER) cc_final: 0.6903 (tt) REVERT: 18 40 LEU cc_start: 0.7094 (OUTLIER) cc_final: 0.6782 (tt) REVERT: D 232 MET cc_start: 0.7218 (OUTLIER) cc_final: 0.6230 (mtm) REVERT: H 232 MET cc_start: 0.7140 (OUTLIER) cc_final: 0.6112 (mtm) REVERT: J 232 MET cc_start: 0.7062 (OUTLIER) cc_final: 0.6123 (mtm) REVERT: K 219 MET cc_start: 0.8629 (ttm) cc_final: 0.8235 (ttm) REVERT: K 232 MET cc_start: 0.7095 (OUTLIER) cc_final: 0.6540 (mtm) REVERT: M 232 MET cc_start: 0.7043 (OUTLIER) cc_final: 0.6044 (mtm) REVERT: N 232 MET cc_start: 0.7128 (OUTLIER) cc_final: 0.6480 (mtm) REVERT: Q 232 MET cc_start: 0.7225 (OUTLIER) cc_final: 0.6237 (mtm) REVERT: U 232 MET cc_start: 0.7135 (OUTLIER) cc_final: 0.6439 (mtm) REVERT: W 232 MET cc_start: 0.7071 (OUTLIER) cc_final: 0.6138 (mtm) REVERT: X 219 MET cc_start: 0.8644 (ttm) cc_final: 0.8245 (ttm) REVERT: X 232 MET cc_start: 0.7072 (OUTLIER) cc_final: 0.6491 (mtm) REVERT: Z 232 MET cc_start: 0.7030 (OUTLIER) cc_final: 0.6025 (mtm) outliers start: 507 outliers final: 234 residues processed: 1712 average time/residue: 1.8868 time to fit residues: 4505.5998 Evaluate side-chains 1626 residues out of total 12818 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 285 poor density : 1341 time to evaluate : 9.477 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 40 ILE Chi-restraints excluded: chain A residue 44 VAL Chi-restraints excluded: chain A residue 232 MET Chi-restraints excluded: chain a residue 143 VAL Chi-restraints excluded: chain a residue 160 LEU Chi-restraints excluded: chain a residue 185 ILE Chi-restraints excluded: chain a residue 190 ASN Chi-restraints excluded: chain 1 residue 17 THR Chi-restraints excluded: chain 1 residue 40 LEU Chi-restraints excluded: chain b residue 20 GLU Chi-restraints excluded: chain b residue 84 VAL Chi-restraints excluded: chain b residue 124 THR Chi-restraints excluded: chain b residue 143 VAL Chi-restraints excluded: chain b residue 160 LEU Chi-restraints excluded: chain b residue 185 ILE Chi-restraints excluded: chain b residue 190 ASN Chi-restraints excluded: chain c residue 84 VAL Chi-restraints excluded: chain c residue 143 VAL Chi-restraints excluded: chain c residue 160 LEU Chi-restraints excluded: chain c residue 190 ASN Chi-restraints excluded: chain d residue 81 LEU Chi-restraints excluded: chain d residue 84 VAL Chi-restraints excluded: chain d residue 124 THR Chi-restraints excluded: chain d residue 143 VAL Chi-restraints excluded: chain d residue 160 LEU Chi-restraints excluded: chain d residue 184 THR Chi-restraints excluded: chain d residue 190 ASN Chi-restraints excluded: chain d residue 275 VAL Chi-restraints excluded: chain d residue 362 LEU Chi-restraints excluded: chain e residue 81 LEU Chi-restraints excluded: chain e residue 84 VAL Chi-restraints excluded: chain e residue 143 VAL Chi-restraints excluded: chain e residue 160 LEU Chi-restraints excluded: chain e residue 185 ILE Chi-restraints excluded: chain e residue 190 ASN Chi-restraints excluded: chain f residue 81 LEU Chi-restraints excluded: chain f residue 84 VAL Chi-restraints excluded: chain f residue 160 LEU Chi-restraints excluded: chain f residue 185 ILE Chi-restraints excluded: chain f residue 190 ASN Chi-restraints excluded: chain g residue 84 VAL Chi-restraints excluded: chain g residue 143 VAL Chi-restraints excluded: chain g residue 160 LEU Chi-restraints excluded: chain g residue 184 THR Chi-restraints excluded: chain g residue 185 ILE Chi-restraints excluded: chain g residue 190 ASN Chi-restraints excluded: chain g residue 231 SER Chi-restraints excluded: chain h residue 84 VAL Chi-restraints excluded: chain h residue 160 LEU Chi-restraints excluded: chain h residue 185 ILE Chi-restraints excluded: chain h residue 190 ASN Chi-restraints excluded: chain h residue 362 LEU Chi-restraints excluded: chain i residue 84 VAL Chi-restraints excluded: chain i residue 143 VAL Chi-restraints excluded: chain i residue 160 LEU Chi-restraints excluded: chain i residue 185 ILE Chi-restraints excluded: chain i residue 190 ASN Chi-restraints excluded: chain i residue 275 VAL Chi-restraints excluded: chain j residue 84 VAL Chi-restraints excluded: chain j residue 160 LEU Chi-restraints excluded: chain j residue 184 THR Chi-restraints excluded: chain j residue 185 ILE Chi-restraints excluded: chain j residue 190 ASN Chi-restraints excluded: chain j residue 362 LEU Chi-restraints excluded: chain k residue 84 VAL Chi-restraints excluded: chain k residue 143 VAL Chi-restraints excluded: chain k residue 160 LEU Chi-restraints excluded: chain k residue 184 THR Chi-restraints excluded: chain k residue 185 ILE Chi-restraints excluded: chain k residue 190 ASN Chi-restraints excluded: chain k residue 245 ASN Chi-restraints excluded: chain l residue 81 LEU Chi-restraints excluded: chain l residue 160 LEU Chi-restraints excluded: chain l residue 185 ILE Chi-restraints excluded: chain l residue 190 ASN Chi-restraints excluded: chain l residue 275 VAL Chi-restraints excluded: chain l residue 361 LYS Chi-restraints excluded: chain l residue 362 LEU Chi-restraints excluded: chain m residue 81 LEU Chi-restraints excluded: chain m residue 84 VAL Chi-restraints excluded: chain m residue 143 VAL Chi-restraints excluded: chain m residue 160 LEU Chi-restraints excluded: chain m residue 184 THR Chi-restraints excluded: chain m residue 185 ILE Chi-restraints excluded: chain m residue 190 ASN Chi-restraints excluded: chain m residue 362 LEU Chi-restraints excluded: chain n residue 143 VAL Chi-restraints excluded: chain n residue 160 LEU Chi-restraints excluded: chain n residue 184 THR Chi-restraints excluded: chain n residue 185 ILE Chi-restraints excluded: chain n residue 190 ASN Chi-restraints excluded: chain o residue 20 GLU Chi-restraints excluded: chain o residue 84 VAL Chi-restraints excluded: chain o residue 124 THR Chi-restraints excluded: chain o residue 143 VAL Chi-restraints excluded: chain o residue 160 LEU Chi-restraints excluded: chain o residue 185 ILE Chi-restraints excluded: chain o residue 190 ASN Chi-restraints excluded: chain p residue 84 VAL Chi-restraints excluded: chain p residue 143 VAL Chi-restraints excluded: chain p residue 160 LEU Chi-restraints excluded: chain p residue 184 THR Chi-restraints excluded: chain p residue 190 ASN Chi-restraints excluded: chain q residue 81 LEU Chi-restraints excluded: chain q residue 84 VAL Chi-restraints excluded: chain q residue 124 THR Chi-restraints excluded: chain q residue 143 VAL Chi-restraints excluded: chain q residue 160 LEU Chi-restraints excluded: chain q residue 190 ASN Chi-restraints excluded: chain q residue 362 LEU Chi-restraints excluded: chain r residue 81 LEU Chi-restraints excluded: chain r residue 84 VAL Chi-restraints excluded: chain r residue 143 VAL Chi-restraints excluded: chain r residue 160 LEU Chi-restraints excluded: chain r residue 185 ILE Chi-restraints excluded: chain r residue 190 ASN Chi-restraints excluded: chain s residue 81 LEU Chi-restraints excluded: chain s residue 84 VAL Chi-restraints excluded: chain s residue 160 LEU Chi-restraints excluded: chain s residue 185 ILE Chi-restraints excluded: chain s residue 190 ASN Chi-restraints excluded: chain t residue 84 VAL Chi-restraints excluded: chain t residue 143 VAL Chi-restraints excluded: chain t residue 160 LEU Chi-restraints excluded: chain t residue 185 ILE Chi-restraints excluded: chain t residue 190 ASN Chi-restraints excluded: chain t residue 231 SER Chi-restraints excluded: chain u residue 84 VAL Chi-restraints excluded: chain u residue 160 LEU Chi-restraints excluded: chain u residue 185 ILE Chi-restraints excluded: chain u residue 190 ASN Chi-restraints excluded: chain u residue 362 LEU Chi-restraints excluded: chain v residue 84 VAL Chi-restraints excluded: chain v residue 143 VAL Chi-restraints excluded: chain v residue 160 LEU Chi-restraints excluded: chain v residue 184 THR Chi-restraints excluded: chain v residue 185 ILE Chi-restraints excluded: chain v residue 190 ASN Chi-restraints excluded: chain v residue 245 ASN Chi-restraints excluded: chain v residue 275 VAL Chi-restraints excluded: chain v residue 362 LEU Chi-restraints excluded: chain w residue 84 VAL Chi-restraints excluded: chain w residue 160 LEU Chi-restraints excluded: chain w residue 185 ILE Chi-restraints excluded: chain w residue 190 ASN Chi-restraints excluded: chain w residue 362 LEU Chi-restraints excluded: chain x residue 84 VAL Chi-restraints excluded: chain x residue 143 VAL Chi-restraints excluded: chain x residue 160 LEU Chi-restraints excluded: chain x residue 184 THR Chi-restraints excluded: chain x residue 185 ILE Chi-restraints excluded: chain x residue 190 ASN Chi-restraints excluded: chain x residue 245 ASN Chi-restraints excluded: chain x residue 275 VAL Chi-restraints excluded: chain y residue 160 LEU Chi-restraints excluded: chain y residue 185 ILE Chi-restraints excluded: chain y residue 190 ASN Chi-restraints excluded: chain y residue 245 ASN Chi-restraints excluded: chain y residue 361 LYS Chi-restraints excluded: chain y residue 362 LEU Chi-restraints excluded: chain z residue 81 LEU Chi-restraints excluded: chain z residue 84 VAL Chi-restraints excluded: chain z residue 143 VAL Chi-restraints excluded: chain z residue 160 LEU Chi-restraints excluded: chain z residue 184 THR Chi-restraints excluded: chain z residue 185 ILE Chi-restraints excluded: chain z residue 190 ASN Chi-restraints excluded: chain z residue 275 VAL Chi-restraints excluded: chain z residue 362 LEU Chi-restraints excluded: chain 2 residue 17 THR Chi-restraints excluded: chain 2 residue 40 LEU Chi-restraints excluded: chain 3 residue 17 THR Chi-restraints excluded: chain 3 residue 40 LEU Chi-restraints excluded: chain 4 residue 17 THR Chi-restraints excluded: chain 5 residue 17 THR Chi-restraints excluded: chain 5 residue 40 LEU Chi-restraints excluded: chain 6 residue 17 THR Chi-restraints excluded: chain 7 residue 17 THR Chi-restraints excluded: chain 8 residue 17 THR Chi-restraints excluded: chain 8 residue 40 LEU Chi-restraints excluded: chain 9 residue 17 THR Chi-restraints excluded: chain 9 residue 40 LEU Chi-restraints excluded: chain 10 residue 17 THR Chi-restraints excluded: chain 11 residue 17 THR Chi-restraints excluded: chain 12 residue 15 THR Chi-restraints excluded: chain 12 residue 17 THR Chi-restraints excluded: chain 13 residue 15 THR Chi-restraints excluded: chain 13 residue 17 THR Chi-restraints excluded: chain 13 residue 40 LEU Chi-restraints excluded: chain 14 residue 17 THR Chi-restraints excluded: chain 14 residue 40 LEU Chi-restraints excluded: chain 15 residue 17 THR Chi-restraints excluded: chain 15 residue 40 LEU Chi-restraints excluded: chain 16 residue 17 THR Chi-restraints excluded: chain 16 residue 40 LEU Chi-restraints excluded: chain 17 residue 17 THR Chi-restraints excluded: chain 18 residue 17 THR Chi-restraints excluded: chain 18 residue 40 LEU Chi-restraints excluded: chain 19 residue 17 THR Chi-restraints excluded: chain 20 residue 17 THR Chi-restraints excluded: chain 21 residue 17 THR Chi-restraints excluded: chain 21 residue 40 LEU Chi-restraints excluded: chain 22 residue 17 THR Chi-restraints excluded: chain 22 residue 40 LEU Chi-restraints excluded: chain 23 residue 17 THR Chi-restraints excluded: chain 24 residue 17 THR Chi-restraints excluded: chain 25 residue 17 THR Chi-restraints excluded: chain 26 residue 15 THR Chi-restraints excluded: chain 26 residue 17 THR Chi-restraints excluded: chain 26 residue 40 LEU Chi-restraints excluded: chain 26 residue 70 PHE Chi-restraints excluded: chain B residue 36 THR Chi-restraints excluded: chain B residue 40 ILE Chi-restraints excluded: chain B residue 44 VAL Chi-restraints excluded: chain C residue 40 ILE Chi-restraints excluded: chain D residue 40 ILE Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain D residue 232 MET Chi-restraints excluded: chain E residue 40 ILE Chi-restraints excluded: chain E residue 44 VAL Chi-restraints excluded: chain F residue 36 THR Chi-restraints excluded: chain F residue 40 ILE Chi-restraints excluded: chain F residue 99 ASP Chi-restraints excluded: chain F residue 232 MET Chi-restraints excluded: chain G residue 40 ILE Chi-restraints excluded: chain G residue 44 VAL Chi-restraints excluded: chain H residue 36 THR Chi-restraints excluded: chain H residue 40 ILE Chi-restraints excluded: chain H residue 232 MET Chi-restraints excluded: chain I residue 36 THR Chi-restraints excluded: chain I residue 40 ILE Chi-restraints excluded: chain I residue 44 VAL Chi-restraints excluded: chain I residue 63 GLN Chi-restraints excluded: chain J residue 36 THR Chi-restraints excluded: chain J residue 40 ILE Chi-restraints excluded: chain J residue 44 VAL Chi-restraints excluded: chain J residue 232 MET Chi-restraints excluded: chain K residue 36 THR Chi-restraints excluded: chain K residue 40 ILE Chi-restraints excluded: chain K residue 44 VAL Chi-restraints excluded: chain K residue 232 MET Chi-restraints excluded: chain L residue 40 ILE Chi-restraints excluded: chain L residue 232 MET Chi-restraints excluded: chain M residue 40 ILE Chi-restraints excluded: chain M residue 44 VAL Chi-restraints excluded: chain M residue 232 MET Chi-restraints excluded: chain N residue 40 ILE Chi-restraints excluded: chain N residue 44 VAL Chi-restraints excluded: chain N residue 232 MET Chi-restraints excluded: chain O residue 36 THR Chi-restraints excluded: chain O residue 40 ILE Chi-restraints excluded: chain O residue 44 VAL Chi-restraints excluded: chain P residue 40 ILE Chi-restraints excluded: chain P residue 44 VAL Chi-restraints excluded: chain Q residue 40 ILE Chi-restraints excluded: chain Q residue 44 VAL Chi-restraints excluded: chain Q residue 232 MET Chi-restraints excluded: chain R residue 40 ILE Chi-restraints excluded: chain R residue 44 VAL Chi-restraints excluded: chain S residue 40 ILE Chi-restraints excluded: chain S residue 99 ASP Chi-restraints excluded: chain S residue 232 MET Chi-restraints excluded: chain T residue 40 ILE Chi-restraints excluded: chain T residue 44 VAL Chi-restraints excluded: chain U residue 36 THR Chi-restraints excluded: chain U residue 40 ILE Chi-restraints excluded: chain U residue 232 MET Chi-restraints excluded: chain V residue 36 THR Chi-restraints excluded: chain V residue 40 ILE Chi-restraints excluded: chain V residue 44 VAL Chi-restraints excluded: chain V residue 63 GLN Chi-restraints excluded: chain W residue 36 THR Chi-restraints excluded: chain W residue 40 ILE Chi-restraints excluded: chain W residue 44 VAL Chi-restraints excluded: chain W residue 232 MET Chi-restraints excluded: chain X residue 36 THR Chi-restraints excluded: chain X residue 40 ILE Chi-restraints excluded: chain X residue 44 VAL Chi-restraints excluded: chain X residue 232 MET Chi-restraints excluded: chain Y residue 40 ILE Chi-restraints excluded: chain Y residue 232 MET Chi-restraints excluded: chain Z residue 40 ILE Chi-restraints excluded: chain Z residue 44 VAL Chi-restraints excluded: chain Z residue 125 GLU Chi-restraints excluded: chain Z residue 232 MET Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1534 random chunks: chunk 1378 optimal weight: 5.9990 chunk 1049 optimal weight: 6.9990 chunk 724 optimal weight: 10.0000 chunk 154 optimal weight: 5.9990 chunk 666 optimal weight: 4.9990 chunk 937 optimal weight: 0.4980 chunk 1400 optimal weight: 9.9990 chunk 1482 optimal weight: 8.9990 chunk 731 optimal weight: 0.9980 chunk 1327 optimal weight: 2.9990 chunk 399 optimal weight: 0.0970 overall best weight: 1.9182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: a 178 GLN b 83 ASN b 178 GLN c 178 GLN ** d 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 178 GLN ** d 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 178 GLN f 68 GLN f 178 GLN g 83 ASN g 178 GLN h 178 GLN i 68 GLN i 83 ASN i 178 GLN j 83 ASN ** j 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 178 GLN k 178 GLN l 178 GLN m 178 GLN n 178 GLN o 83 ASN o 178 GLN p 178 GLN q 68 GLN q 161 ASN q 178 GLN ** r 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 178 GLN s 68 GLN s 83 ASN s 178 GLN t 83 ASN t 178 GLN u 178 GLN v 68 GLN v 83 ASN w 83 ASN ** w 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 178 GLN x 178 GLN y 178 GLN z 68 GLN z 178 GLN G 217 GLN V 217 GLN Y 217 GLN Total number of N/Q/H flips: 44 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8461 moved from start: 0.1765 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.029 122096 Z= 0.190 Angle : 0.562 7.998 165256 Z= 0.288 Chirality : 0.045 0.153 19318 Planarity : 0.004 0.051 21580 Dihedral : 14.848 179.992 20213 Min Nonbonded Distance : 2.228 Molprobity Statistics. All-atom Clashscore : 8.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.56 % Favored : 92.44 % Rotamer: Outliers : 2.94 % Allowed : 16.11 % Favored : 80.95 % 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: -0.02 (0.07), residues: 15366 helix: 2.29 (0.10), residues: 2678 sheet: 0.52 (0.08), residues: 4550 loop : -1.17 (0.07), residues: 8138 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP K 221 HIS 0.002 0.001 HIS A 162 PHE 0.024 0.001 PHE26 70 TYR 0.011 0.001 TYR 7 36 ARG 0.004 0.000 ARG b 32 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30732 Ramachandran restraints generated. 15366 Oldfield, 0 Emsley, 15366 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30732 Ramachandran restraints generated. 15366 Oldfield, 0 Emsley, 15366 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1721 residues out of total 12818 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 377 poor density : 1344 time to evaluate : 9.662 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: a 160 LEU cc_start: 0.8907 (OUTLIER) cc_final: 0.8566 (pp) REVERT: b 160 LEU cc_start: 0.8974 (OUTLIER) cc_final: 0.8637 (pp) REVERT: c 160 LEU cc_start: 0.8939 (OUTLIER) cc_final: 0.8647 (pp) REVERT: e 160 LEU cc_start: 0.8933 (OUTLIER) cc_final: 0.8633 (pp) REVERT: e 245 ASN cc_start: 0.8201 (p0) cc_final: 0.7896 (p0) REVERT: f 81 LEU cc_start: 0.8660 (OUTLIER) cc_final: 0.8232 (pp) REVERT: f 88 MET cc_start: 0.9011 (mmm) cc_final: 0.8807 (mmm) REVERT: f 160 LEU cc_start: 0.8930 (OUTLIER) cc_final: 0.8634 (pp) REVERT: f 252 LYS cc_start: 0.8658 (ttmp) cc_final: 0.8373 (tppp) REVERT: g 245 ASN cc_start: 0.8114 (p0) cc_final: 0.7798 (p0) REVERT: h 160 LEU cc_start: 0.8874 (OUTLIER) cc_final: 0.8540 (pp) REVERT: i 160 LEU cc_start: 0.8922 (OUTLIER) cc_final: 0.8568 (pp) REVERT: j 160 LEU cc_start: 0.8942 (OUTLIER) cc_final: 0.8596 (pp) REVERT: j 245 ASN cc_start: 0.8109 (p0) cc_final: 0.7836 (p0) REVERT: k 160 LEU cc_start: 0.8925 (OUTLIER) cc_final: 0.8572 (pp) REVERT: k 363 GLU cc_start: 0.8003 (pm20) cc_final: 0.7731 (pm20) REVERT: l 77 THR cc_start: 0.7444 (p) cc_final: 0.7234 (p) REVERT: l 160 LEU cc_start: 0.8946 (OUTLIER) cc_final: 0.8606 (pp) REVERT: m 160 LEU cc_start: 0.8883 (OUTLIER) cc_final: 0.8576 (pp) REVERT: m 245 ASN cc_start: 0.8151 (p0) cc_final: 0.7854 (p0) REVERT: n 160 LEU cc_start: 0.8906 (OUTLIER) cc_final: 0.8541 (pp) REVERT: o 160 LEU cc_start: 0.8982 (OUTLIER) cc_final: 0.8650 (pp) REVERT: o 245 ASN cc_start: 0.8166 (p0) cc_final: 0.7883 (p0) REVERT: p 160 LEU cc_start: 0.8947 (OUTLIER) cc_final: 0.8632 (pp) REVERT: r 160 LEU cc_start: 0.8934 (OUTLIER) cc_final: 0.8629 (pp) REVERT: r 245 ASN cc_start: 0.8186 (p0) cc_final: 0.7873 (p0) REVERT: r 252 LYS cc_start: 0.8718 (OUTLIER) cc_final: 0.8452 (tttm) REVERT: s 81 LEU cc_start: 0.8660 (OUTLIER) cc_final: 0.8159 (pp) REVERT: s 160 LEU cc_start: 0.8933 (OUTLIER) cc_final: 0.8634 (pp) REVERT: s 252 LYS cc_start: 0.8683 (ttmp) cc_final: 0.8420 (tppp) REVERT: t 245 ASN cc_start: 0.8093 (p0) cc_final: 0.7779 (p0) REVERT: u 160 LEU cc_start: 0.8868 (OUTLIER) cc_final: 0.8537 (pp) REVERT: v 160 LEU cc_start: 0.8924 (OUTLIER) cc_final: 0.8584 (pp) REVERT: w 160 LEU cc_start: 0.8948 (OUTLIER) cc_final: 0.8605 (pp) REVERT: w 245 ASN cc_start: 0.8122 (p0) cc_final: 0.7846 (p0) REVERT: x 160 LEU cc_start: 0.8923 (OUTLIER) cc_final: 0.8595 (pp) REVERT: x 245 ASN cc_start: 0.7866 (p0) cc_final: 0.7625 (p0) REVERT: x 363 GLU cc_start: 0.8004 (pm20) cc_final: 0.7721 (pm20) REVERT: y 77 THR cc_start: 0.7338 (p) cc_final: 0.7123 (p) REVERT: y 160 LEU cc_start: 0.8958 (OUTLIER) cc_final: 0.8626 (pp) REVERT: z 160 LEU cc_start: 0.8937 (OUTLIER) cc_final: 0.8650 (pp) REVERT: z 245 ASN cc_start: 0.8129 (p0) cc_final: 0.7815 (p0) REVERT: 5 40 LEU cc_start: 0.6986 (OUTLIER) cc_final: 0.6711 (tt) REVERT: 18 40 LEU cc_start: 0.7020 (OUTLIER) cc_final: 0.6748 (tt) REVERT: B 101 LYS cc_start: 0.8416 (ptmm) cc_final: 0.8156 (ttpp) REVERT: D 232 MET cc_start: 0.7031 (OUTLIER) cc_final: 0.6438 (mtm) REVERT: E 101 LYS cc_start: 0.8337 (OUTLIER) cc_final: 0.8073 (ttpp) REVERT: E 232 MET cc_start: 0.6752 (OUTLIER) cc_final: 0.6089 (mtm) REVERT: H 219 MET cc_start: 0.8389 (ttm) cc_final: 0.8031 (ttm) REVERT: I 232 MET cc_start: 0.6938 (OUTLIER) cc_final: 0.6301 (mtm) REVERT: J 101 LYS cc_start: 0.8357 (ptmm) cc_final: 0.8152 (ttpp) REVERT: J 124 MET cc_start: 0.8237 (tmm) cc_final: 0.7997 (tmm) REVERT: J 125 GLU cc_start: 0.7719 (tt0) cc_final: 0.7436 (tt0) REVERT: J 232 MET cc_start: 0.6922 (OUTLIER) cc_final: 0.6303 (mtm) REVERT: K 232 MET cc_start: 0.6930 (OUTLIER) cc_final: 0.6670 (mtm) REVERT: M 101 LYS cc_start: 0.8471 (ptmm) cc_final: 0.8198 (ptpp) REVERT: N 232 MET cc_start: 0.6869 (OUTLIER) cc_final: 0.6571 (mtm) REVERT: O 101 LYS cc_start: 0.8415 (ptmm) cc_final: 0.8158 (ttpp) REVERT: Q 232 MET cc_start: 0.7028 (OUTLIER) cc_final: 0.6441 (mtm) REVERT: R 101 LYS cc_start: 0.8338 (OUTLIER) cc_final: 0.8086 (ttpp) REVERT: R 232 MET cc_start: 0.6752 (OUTLIER) cc_final: 0.6091 (mtm) REVERT: U 219 MET cc_start: 0.8392 (ttm) cc_final: 0.8034 (ttm) REVERT: V 232 MET cc_start: 0.6941 (OUTLIER) cc_final: 0.6251 (mtm) REVERT: W 101 LYS cc_start: 0.8361 (ptmm) cc_final: 0.8155 (ttpp) REVERT: W 124 MET cc_start: 0.8245 (tmm) cc_final: 0.8002 (tmm) REVERT: W 125 GLU cc_start: 0.7710 (tt0) cc_final: 0.7433 (tt0) REVERT: W 232 MET cc_start: 0.6927 (OUTLIER) cc_final: 0.6350 (mtm) REVERT: X 232 MET cc_start: 0.6910 (OUTLIER) cc_final: 0.6602 (mtm) outliers start: 377 outliers final: 181 residues processed: 1606 average time/residue: 1.9258 time to fit residues: 4287.3491 Evaluate side-chains 1548 residues out of total 12818 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 221 poor density : 1327 time to evaluate : 9.445 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 40 ILE Chi-restraints excluded: chain A residue 44 VAL Chi-restraints excluded: chain A residue 232 MET Chi-restraints excluded: chain a residue 124 THR Chi-restraints excluded: chain a residue 160 LEU Chi-restraints excluded: chain 1 residue 17 THR Chi-restraints excluded: chain 1 residue 40 LEU Chi-restraints excluded: chain b residue 84 VAL Chi-restraints excluded: chain b residue 124 THR Chi-restraints excluded: chain b residue 160 LEU Chi-restraints excluded: chain b residue 190 ASN Chi-restraints excluded: chain c residue 84 VAL Chi-restraints excluded: chain c residue 124 THR Chi-restraints excluded: chain c residue 160 LEU Chi-restraints excluded: chain c residue 185 ILE Chi-restraints excluded: chain c residue 190 ASN Chi-restraints excluded: chain c residue 275 VAL Chi-restraints excluded: chain d residue 124 THR Chi-restraints excluded: chain d residue 185 ILE Chi-restraints excluded: chain d residue 190 ASN Chi-restraints excluded: chain e residue 84 VAL Chi-restraints excluded: chain e residue 124 THR Chi-restraints excluded: chain e residue 160 LEU Chi-restraints excluded: chain e residue 184 THR Chi-restraints excluded: chain f residue 81 LEU Chi-restraints excluded: chain f residue 124 THR Chi-restraints excluded: chain f residue 160 LEU Chi-restraints excluded: chain f residue 190 ASN Chi-restraints excluded: chain f residue 275 VAL Chi-restraints excluded: chain g residue 84 VAL Chi-restraints excluded: chain g residue 124 THR Chi-restraints excluded: chain g residue 190 ASN Chi-restraints excluded: chain h residue 84 VAL Chi-restraints excluded: chain h residue 124 THR Chi-restraints excluded: chain h residue 160 LEU Chi-restraints excluded: chain h residue 185 ILE Chi-restraints excluded: chain h residue 190 ASN Chi-restraints excluded: chain h residue 362 LEU Chi-restraints excluded: chain i residue 84 VAL Chi-restraints excluded: chain i residue 160 LEU Chi-restraints excluded: chain i residue 190 ASN Chi-restraints excluded: chain j residue 84 VAL Chi-restraints excluded: chain j residue 124 THR Chi-restraints excluded: chain j residue 160 LEU Chi-restraints excluded: chain j residue 190 ASN Chi-restraints excluded: chain j residue 362 LEU Chi-restraints excluded: chain k residue 84 VAL Chi-restraints excluded: chain k residue 124 THR Chi-restraints excluded: chain k residue 160 LEU Chi-restraints excluded: chain k residue 184 THR Chi-restraints excluded: chain k residue 190 ASN Chi-restraints excluded: chain k residue 275 VAL Chi-restraints excluded: chain l residue 124 THR Chi-restraints excluded: chain l residue 143 VAL Chi-restraints excluded: chain l residue 160 LEU Chi-restraints excluded: chain l residue 190 ASN Chi-restraints excluded: chain m residue 124 THR Chi-restraints excluded: chain m residue 160 LEU Chi-restraints excluded: chain m residue 190 ASN Chi-restraints excluded: chain m residue 275 VAL Chi-restraints excluded: chain n residue 124 THR Chi-restraints excluded: chain n residue 160 LEU Chi-restraints excluded: chain o residue 84 VAL Chi-restraints excluded: chain o residue 124 THR Chi-restraints excluded: chain o residue 160 LEU Chi-restraints excluded: chain o residue 190 ASN Chi-restraints excluded: chain p residue 84 VAL Chi-restraints excluded: chain p residue 124 THR Chi-restraints excluded: chain p residue 160 LEU Chi-restraints excluded: chain p residue 185 ILE Chi-restraints excluded: chain p residue 190 ASN Chi-restraints excluded: chain q residue 124 THR Chi-restraints excluded: chain q residue 185 ILE Chi-restraints excluded: chain q residue 190 ASN Chi-restraints excluded: chain r residue 84 VAL Chi-restraints excluded: chain r residue 124 THR Chi-restraints excluded: chain r residue 160 LEU Chi-restraints excluded: chain r residue 252 LYS Chi-restraints excluded: chain s residue 81 LEU Chi-restraints excluded: chain s residue 124 THR Chi-restraints excluded: chain s residue 160 LEU Chi-restraints excluded: chain s residue 190 ASN Chi-restraints excluded: chain s residue 361 LYS Chi-restraints excluded: chain t residue 84 VAL Chi-restraints excluded: chain t residue 124 THR Chi-restraints excluded: chain t residue 190 ASN Chi-restraints excluded: chain u residue 84 VAL Chi-restraints excluded: chain u residue 124 THR Chi-restraints excluded: chain u residue 160 LEU Chi-restraints excluded: chain u residue 185 ILE Chi-restraints excluded: chain u residue 190 ASN Chi-restraints excluded: chain u residue 362 LEU Chi-restraints excluded: chain v residue 84 VAL Chi-restraints excluded: chain v residue 160 LEU Chi-restraints excluded: chain v residue 190 ASN Chi-restraints excluded: chain w residue 84 VAL Chi-restraints excluded: chain w residue 124 THR Chi-restraints excluded: chain w residue 160 LEU Chi-restraints excluded: chain w residue 190 ASN Chi-restraints excluded: chain w residue 362 LEU Chi-restraints excluded: chain x residue 84 VAL Chi-restraints excluded: chain x residue 124 THR Chi-restraints excluded: chain x residue 160 LEU Chi-restraints excluded: chain x residue 184 THR Chi-restraints excluded: chain y residue 84 VAL Chi-restraints excluded: chain y residue 124 THR Chi-restraints excluded: chain y residue 143 VAL Chi-restraints excluded: chain y residue 160 LEU Chi-restraints excluded: chain y residue 190 ASN Chi-restraints excluded: chain y residue 275 VAL Chi-restraints excluded: chain z residue 124 THR Chi-restraints excluded: chain z residue 160 LEU Chi-restraints excluded: chain z residue 190 ASN Chi-restraints excluded: chain 2 residue 17 THR Chi-restraints excluded: chain 2 residue 40 LEU Chi-restraints excluded: chain 3 residue 17 THR Chi-restraints excluded: chain 4 residue 17 THR Chi-restraints excluded: chain 5 residue 17 THR Chi-restraints excluded: chain 5 residue 40 LEU Chi-restraints excluded: chain 6 residue 17 THR Chi-restraints excluded: chain 7 residue 17 THR Chi-restraints excluded: chain 7 residue 40 LEU Chi-restraints excluded: chain 8 residue 17 THR Chi-restraints excluded: chain 8 residue 40 LEU Chi-restraints excluded: chain 9 residue 17 THR Chi-restraints excluded: chain 9 residue 40 LEU Chi-restraints excluded: chain 10 residue 17 THR Chi-restraints excluded: chain 11 residue 17 THR Chi-restraints excluded: chain 12 residue 17 THR Chi-restraints excluded: chain 13 residue 17 THR Chi-restraints excluded: chain 13 residue 40 LEU Chi-restraints excluded: chain 14 residue 17 THR Chi-restraints excluded: chain 14 residue 40 LEU Chi-restraints excluded: chain 15 residue 17 THR Chi-restraints excluded: chain 15 residue 40 LEU Chi-restraints excluded: chain 16 residue 17 THR Chi-restraints excluded: chain 17 residue 17 THR Chi-restraints excluded: chain 18 residue 17 THR Chi-restraints excluded: chain 18 residue 40 LEU Chi-restraints excluded: chain 19 residue 17 THR Chi-restraints excluded: chain 20 residue 17 THR Chi-restraints excluded: chain 20 residue 40 LEU Chi-restraints excluded: chain 21 residue 17 THR Chi-restraints excluded: chain 21 residue 40 LEU Chi-restraints excluded: chain 22 residue 17 THR Chi-restraints excluded: chain 22 residue 40 LEU Chi-restraints excluded: chain 23 residue 17 THR Chi-restraints excluded: chain 24 residue 17 THR Chi-restraints excluded: chain 25 residue 17 THR Chi-restraints excluded: chain 25 residue 40 LEU Chi-restraints excluded: chain 26 residue 17 THR Chi-restraints excluded: chain 26 residue 40 LEU Chi-restraints excluded: chain B residue 30 LEU Chi-restraints excluded: chain B residue 40 ILE Chi-restraints excluded: chain B residue 44 VAL Chi-restraints excluded: chain C residue 40 ILE Chi-restraints excluded: chain C residue 44 VAL Chi-restraints excluded: chain D residue 40 ILE Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain D residue 99 ASP Chi-restraints excluded: chain D residue 232 MET Chi-restraints excluded: chain E residue 40 ILE Chi-restraints excluded: chain E residue 44 VAL Chi-restraints excluded: chain E residue 101 LYS Chi-restraints excluded: chain E residue 232 MET Chi-restraints excluded: chain F residue 40 ILE Chi-restraints excluded: chain F residue 44 VAL Chi-restraints excluded: chain G residue 40 ILE Chi-restraints excluded: chain G residue 44 VAL Chi-restraints excluded: chain H residue 40 ILE Chi-restraints excluded: chain I residue 36 THR Chi-restraints excluded: chain I residue 40 ILE Chi-restraints excluded: chain I residue 44 VAL Chi-restraints excluded: chain I residue 232 MET Chi-restraints excluded: chain J residue 40 ILE Chi-restraints excluded: chain J residue 44 VAL Chi-restraints excluded: chain J residue 232 MET Chi-restraints excluded: chain K residue 40 ILE Chi-restraints excluded: chain K residue 44 VAL Chi-restraints excluded: chain K residue 232 MET Chi-restraints excluded: chain L residue 30 LEU Chi-restraints excluded: chain L residue 40 ILE Chi-restraints excluded: chain L residue 232 MET Chi-restraints excluded: chain M residue 40 ILE Chi-restraints excluded: chain M residue 44 VAL Chi-restraints excluded: chain N residue 40 ILE Chi-restraints excluded: chain N residue 44 VAL Chi-restraints excluded: chain N residue 232 MET Chi-restraints excluded: chain O residue 36 THR Chi-restraints excluded: chain O residue 40 ILE Chi-restraints excluded: chain O residue 44 VAL Chi-restraints excluded: chain P residue 40 ILE Chi-restraints excluded: chain P residue 44 VAL Chi-restraints excluded: chain Q residue 40 ILE Chi-restraints excluded: chain Q residue 44 VAL Chi-restraints excluded: chain Q residue 99 ASP Chi-restraints excluded: chain Q residue 232 MET Chi-restraints excluded: chain R residue 40 ILE Chi-restraints excluded: chain R residue 44 VAL Chi-restraints excluded: chain R residue 101 LYS Chi-restraints excluded: chain R residue 232 MET Chi-restraints excluded: chain S residue 40 ILE Chi-restraints excluded: chain S residue 44 VAL Chi-restraints excluded: chain T residue 40 ILE Chi-restraints excluded: chain T residue 44 VAL Chi-restraints excluded: chain U residue 40 ILE Chi-restraints excluded: chain V residue 36 THR Chi-restraints excluded: chain V residue 40 ILE Chi-restraints excluded: chain V residue 44 VAL Chi-restraints excluded: chain V residue 232 MET Chi-restraints excluded: chain W residue 40 ILE Chi-restraints excluded: chain W residue 44 VAL Chi-restraints excluded: chain W residue 232 MET Chi-restraints excluded: chain X residue 40 ILE Chi-restraints excluded: chain X residue 44 VAL Chi-restraints excluded: chain X residue 232 MET Chi-restraints excluded: chain Y residue 30 LEU Chi-restraints excluded: chain Y residue 40 ILE Chi-restraints excluded: chain Y residue 232 MET Chi-restraints excluded: chain Z residue 40 ILE Chi-restraints excluded: chain Z residue 44 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1534 random chunks: chunk 1234 optimal weight: 2.9990 chunk 841 optimal weight: 9.9990 chunk 21 optimal weight: 5.9990 chunk 1104 optimal weight: 9.9990 chunk 611 optimal weight: 9.9990 chunk 1265 optimal weight: 10.0000 chunk 1024 optimal weight: 6.9990 chunk 1 optimal weight: 0.0970 chunk 757 optimal weight: 7.9990 chunk 1330 optimal weight: 7.9990 chunk 374 optimal weight: 10.0000 overall best weight: 4.8186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** a 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 178 GLN b 83 ASN b 178 GLN ** b 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 68 GLN ** d 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 178 GLN ** d 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 178 GLN f 68 GLN f 178 GLN ** f 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 68 GLN g 83 ASN g 178 GLN h 178 GLN i 68 GLN j 83 ASN ** j 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 178 GLN j 183 ASN ** j 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 178 GLN ** k 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 178 GLN ** l 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 178 GLN ** m 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 178 GLN o 83 ASN o 178 GLN ** o 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 178 GLN ** q 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 178 GLN s 68 GLN s 83 ASN s 178 GLN t 83 ASN ** t 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 178 GLN u 178 GLN v 68 GLN v 83 ASN ** v 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 83 ASN ** w 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 178 GLN w 183 ASN ** w 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 178 GLN y 178 GLN ** y 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** z 178 GLN Total number of N/Q/H flips: 38 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8522 moved from start: 0.2037 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.060 122096 Z= 0.355 Angle : 0.655 9.648 165256 Z= 0.334 Chirality : 0.048 0.168 19318 Planarity : 0.004 0.051 21580 Dihedral : 14.841 172.995 20199 Min Nonbonded Distance : 2.196 Molprobity Statistics. All-atom Clashscore : 7.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.43 % Favored : 91.57 % Rotamer: Outliers : 3.67 % Allowed : 15.72 % Favored : 80.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.10 (0.07), residues: 15366 helix: 1.89 (0.10), residues: 2808 sheet: 0.65 (0.07), residues: 4732 loop : -1.31 (0.07), residues: 7826 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.002 TRP S 24 HIS 0.004 0.001 HIS C 162 PHE 0.028 0.002 PHE26 70 TYR 0.015 0.002 TYR N 212 ARG 0.004 0.000 ARG I 111 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30732 Ramachandran restraints generated. 15366 Oldfield, 0 Emsley, 15366 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30732 Ramachandran restraints generated. 15366 Oldfield, 0 Emsley, 15366 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1826 residues out of total 12818 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 470 poor density : 1356 time to evaluate : 9.771 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: a 160 LEU cc_start: 0.8988 (OUTLIER) cc_final: 0.8585 (pp) REVERT: a 252 LYS cc_start: 0.8902 (ttpp) cc_final: 0.8671 (tttm) REVERT: b 81 LEU cc_start: 0.8804 (OUTLIER) cc_final: 0.8403 (pp) REVERT: b 160 LEU cc_start: 0.9040 (OUTLIER) cc_final: 0.8678 (pp) REVERT: b 252 LYS cc_start: 0.8821 (OUTLIER) cc_final: 0.8619 (tptp) REVERT: b 361 LYS cc_start: 0.8490 (OUTLIER) cc_final: 0.8076 (pttp) REVERT: b 363 GLU cc_start: 0.8050 (pm20) cc_final: 0.7818 (pm20) REVERT: c 160 LEU cc_start: 0.9012 (OUTLIER) cc_final: 0.8697 (pp) REVERT: d 160 LEU cc_start: 0.8942 (OUTLIER) cc_final: 0.8596 (pp) REVERT: d 245 ASN cc_start: 0.8234 (p0) cc_final: 0.7904 (p0) REVERT: e 81 LEU cc_start: 0.8729 (OUTLIER) cc_final: 0.8280 (pp) REVERT: e 160 LEU cc_start: 0.8983 (OUTLIER) cc_final: 0.8672 (pp) REVERT: e 245 ASN cc_start: 0.8291 (p0) cc_final: 0.7933 (p0) REVERT: f 81 LEU cc_start: 0.8755 (OUTLIER) cc_final: 0.8300 (pp) REVERT: f 160 LEU cc_start: 0.8969 (OUTLIER) cc_final: 0.8646 (pp) REVERT: f 252 LYS cc_start: 0.8735 (ttmp) cc_final: 0.8392 (tppp) REVERT: g 160 LEU cc_start: 0.9002 (OUTLIER) cc_final: 0.8653 (pp) REVERT: g 245 ASN cc_start: 0.8265 (p0) cc_final: 0.7935 (p0) REVERT: g 270 LEU cc_start: 0.9164 (OUTLIER) cc_final: 0.8896 (mp) REVERT: h 160 LEU cc_start: 0.8973 (OUTLIER) cc_final: 0.8639 (pp) REVERT: i 160 LEU cc_start: 0.9002 (OUTLIER) cc_final: 0.8662 (pp) REVERT: j 160 LEU cc_start: 0.9036 (OUTLIER) cc_final: 0.8670 (pp) REVERT: j 245 ASN cc_start: 0.8282 (p0) cc_final: 0.7981 (p0) REVERT: j 363 GLU cc_start: 0.7996 (pm20) cc_final: 0.7770 (pm20) REVERT: k 160 LEU cc_start: 0.9035 (OUTLIER) cc_final: 0.8690 (pp) REVERT: l 160 LEU cc_start: 0.9030 (OUTLIER) cc_final: 0.8688 (pp) REVERT: m 160 LEU cc_start: 0.8999 (OUTLIER) cc_final: 0.8651 (pp) REVERT: m 245 ASN cc_start: 0.8219 (p0) cc_final: 0.7947 (p0) REVERT: m 252 LYS cc_start: 0.8848 (ttmp) cc_final: 0.8566 (tttt) REVERT: n 160 LEU cc_start: 0.8989 (OUTLIER) cc_final: 0.8588 (pp) REVERT: o 81 LEU cc_start: 0.8802 (OUTLIER) cc_final: 0.8403 (pp) REVERT: o 160 LEU cc_start: 0.9044 (OUTLIER) cc_final: 0.8688 (pp) REVERT: o 245 ASN cc_start: 0.8324 (p0) cc_final: 0.8048 (p0) REVERT: o 252 LYS cc_start: 0.8820 (OUTLIER) cc_final: 0.8619 (tptp) REVERT: o 361 LYS cc_start: 0.8491 (OUTLIER) cc_final: 0.8078 (pttp) REVERT: o 363 GLU cc_start: 0.8047 (pm20) cc_final: 0.7817 (pm20) REVERT: p 160 LEU cc_start: 0.9015 (OUTLIER) cc_final: 0.8702 (pp) REVERT: q 160 LEU cc_start: 0.8948 (OUTLIER) cc_final: 0.8603 (pp) REVERT: q 245 ASN cc_start: 0.8233 (p0) cc_final: 0.7906 (p0) REVERT: r 81 LEU cc_start: 0.8729 (OUTLIER) cc_final: 0.8282 (pp) REVERT: r 160 LEU cc_start: 0.8982 (OUTLIER) cc_final: 0.8666 (pp) REVERT: r 245 ASN cc_start: 0.8312 (p0) cc_final: 0.7945 (p0) REVERT: s 81 LEU cc_start: 0.8757 (OUTLIER) cc_final: 0.8299 (pp) REVERT: s 160 LEU cc_start: 0.8965 (OUTLIER) cc_final: 0.8641 (pp) REVERT: s 252 LYS cc_start: 0.8744 (ttmp) cc_final: 0.8404 (tppp) REVERT: s 363 GLU cc_start: 0.8008 (pm20) cc_final: 0.7770 (pm20) REVERT: t 160 LEU cc_start: 0.9001 (OUTLIER) cc_final: 0.8651 (pp) REVERT: t 245 ASN cc_start: 0.8285 (p0) cc_final: 0.7945 (p0) REVERT: t 270 LEU cc_start: 0.9171 (OUTLIER) cc_final: 0.8910 (mp) REVERT: u 160 LEU cc_start: 0.8973 (OUTLIER) cc_final: 0.8638 (pp) REVERT: v 160 LEU cc_start: 0.8981 (OUTLIER) cc_final: 0.8648 (pp) REVERT: v 252 LYS cc_start: 0.8976 (OUTLIER) cc_final: 0.8703 (tptp) REVERT: w 160 LEU cc_start: 0.9033 (OUTLIER) cc_final: 0.8667 (pp) REVERT: w 245 ASN cc_start: 0.8294 (p0) cc_final: 0.7989 (p0) REVERT: w 363 GLU cc_start: 0.8027 (pm20) cc_final: 0.7777 (pm20) REVERT: x 160 LEU cc_start: 0.9024 (OUTLIER) cc_final: 0.8680 (pp) REVERT: x 245 ASN cc_start: 0.8129 (p0) cc_final: 0.7843 (p0) REVERT: y 160 LEU cc_start: 0.9040 (OUTLIER) cc_final: 0.8702 (pp) REVERT: z 160 LEU cc_start: 0.9005 (OUTLIER) cc_final: 0.8682 (pp) REVERT: z 245 ASN cc_start: 0.8234 (p0) cc_final: 0.7950 (p0) REVERT: z 252 LYS cc_start: 0.8937 (ttpp) cc_final: 0.8736 (tttt) REVERT: z 363 GLU cc_start: 0.8070 (pm20) cc_final: 0.7848 (pm20) REVERT: 5 40 LEU cc_start: 0.7109 (OUTLIER) cc_final: 0.6813 (tt) REVERT: 18 40 LEU cc_start: 0.7127 (OUTLIER) cc_final: 0.6855 (tt) REVERT: D 232 MET cc_start: 0.7167 (OUTLIER) cc_final: 0.6269 (mtm) REVERT: G 232 MET cc_start: 0.6885 (OUTLIER) cc_final: 0.5778 (mtm) REVERT: H 232 MET cc_start: 0.7049 (OUTLIER) cc_final: 0.5862 (mtm) REVERT: I 232 MET cc_start: 0.7025 (OUTLIER) cc_final: 0.5986 (mtm) REVERT: J 101 LYS cc_start: 0.8397 (OUTLIER) cc_final: 0.8190 (ttpp) REVERT: J 232 MET cc_start: 0.7033 (OUTLIER) cc_final: 0.6140 (mtm) REVERT: K 232 MET cc_start: 0.7084 (OUTLIER) cc_final: 0.6589 (mtm) REVERT: M 36 THR cc_start: 0.8463 (m) cc_final: 0.8169 (p) REVERT: M 101 LYS cc_start: 0.8495 (ptmm) cc_final: 0.8228 (ptpp) REVERT: M 232 MET cc_start: 0.6973 (OUTLIER) cc_final: 0.5981 (mtm) REVERT: N 232 MET cc_start: 0.7057 (OUTLIER) cc_final: 0.6611 (mtm) REVERT: Q 232 MET cc_start: 0.7163 (OUTLIER) cc_final: 0.6231 (mtm) REVERT: T 232 MET cc_start: 0.6884 (OUTLIER) cc_final: 0.5779 (mtm) REVERT: U 232 MET cc_start: 0.7045 (OUTLIER) cc_final: 0.5857 (mtm) REVERT: V 232 MET cc_start: 0.7020 (OUTLIER) cc_final: 0.5971 (mtm) REVERT: W 101 LYS cc_start: 0.8398 (OUTLIER) cc_final: 0.8188 (ttpp) REVERT: W 232 MET cc_start: 0.7048 (OUTLIER) cc_final: 0.6172 (mtm) REVERT: X 232 MET cc_start: 0.7080 (OUTLIER) cc_final: 0.6586 (mtm) REVERT: Z 232 MET cc_start: 0.6914 (OUTLIER) cc_final: 0.5909 (mtm) outliers start: 470 outliers final: 266 residues processed: 1699 average time/residue: 1.8277 time to fit residues: 4346.0415 Evaluate side-chains 1665 residues out of total 12818 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 324 poor density : 1341 time to evaluate : 9.819 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 40 ILE Chi-restraints excluded: chain A residue 44 VAL Chi-restraints excluded: chain A residue 232 MET Chi-restraints excluded: chain a residue 26 THR Chi-restraints excluded: chain a residue 84 VAL Chi-restraints excluded: chain a residue 124 THR Chi-restraints excluded: chain a residue 157 VAL Chi-restraints excluded: chain a residue 160 LEU Chi-restraints excluded: chain a residue 190 ASN Chi-restraints excluded: chain 1 residue 17 THR Chi-restraints excluded: chain 1 residue 40 LEU Chi-restraints excluded: chain b residue 26 THR Chi-restraints excluded: chain b residue 81 LEU Chi-restraints excluded: chain b residue 84 VAL Chi-restraints excluded: chain b residue 124 THR Chi-restraints excluded: chain b residue 160 LEU Chi-restraints excluded: chain b residue 190 ASN Chi-restraints excluded: chain b residue 252 LYS Chi-restraints excluded: chain b residue 275 VAL Chi-restraints excluded: chain b residue 361 LYS Chi-restraints excluded: chain c residue 26 THR Chi-restraints excluded: chain c residue 84 VAL Chi-restraints excluded: chain c residue 124 THR Chi-restraints excluded: chain c residue 143 VAL Chi-restraints excluded: chain c residue 160 LEU Chi-restraints excluded: chain c residue 185 ILE Chi-restraints excluded: chain c residue 190 ASN Chi-restraints excluded: chain c residue 275 VAL Chi-restraints excluded: chain d residue 26 THR Chi-restraints excluded: chain d residue 124 THR Chi-restraints excluded: chain d residue 143 VAL Chi-restraints excluded: chain d residue 160 LEU Chi-restraints excluded: chain d residue 190 ASN Chi-restraints excluded: chain d residue 362 LEU Chi-restraints excluded: chain e residue 26 THR Chi-restraints excluded: chain e residue 81 LEU Chi-restraints excluded: chain e residue 84 VAL Chi-restraints excluded: chain e residue 160 LEU Chi-restraints excluded: chain e residue 190 ASN Chi-restraints excluded: chain e residue 362 LEU Chi-restraints excluded: chain f residue 26 THR Chi-restraints excluded: chain f residue 81 LEU Chi-restraints excluded: chain f residue 84 VAL Chi-restraints excluded: chain f residue 124 THR Chi-restraints excluded: chain f residue 160 LEU Chi-restraints excluded: chain f residue 185 ILE Chi-restraints excluded: chain f residue 190 ASN Chi-restraints excluded: chain f residue 275 VAL Chi-restraints excluded: chain f residue 361 LYS Chi-restraints excluded: chain g residue 26 THR Chi-restraints excluded: chain g residue 84 VAL Chi-restraints excluded: chain g residue 160 LEU Chi-restraints excluded: chain g residue 184 THR Chi-restraints excluded: chain g residue 185 ILE Chi-restraints excluded: chain g residue 190 ASN Chi-restraints excluded: chain g residue 270 LEU Chi-restraints excluded: chain h residue 26 THR Chi-restraints excluded: chain h residue 84 VAL Chi-restraints excluded: chain h residue 124 THR Chi-restraints excluded: chain h residue 160 LEU Chi-restraints excluded: chain h residue 185 ILE Chi-restraints excluded: chain h residue 190 ASN Chi-restraints excluded: chain h residue 275 VAL Chi-restraints excluded: chain h residue 362 LEU Chi-restraints excluded: chain i residue 26 THR Chi-restraints excluded: chain i residue 84 VAL Chi-restraints excluded: chain i residue 143 VAL Chi-restraints excluded: chain i residue 157 VAL Chi-restraints excluded: chain i residue 160 LEU Chi-restraints excluded: chain i residue 190 ASN Chi-restraints excluded: chain j residue 26 THR Chi-restraints excluded: chain j residue 84 VAL Chi-restraints excluded: chain j residue 124 THR Chi-restraints excluded: chain j residue 157 VAL Chi-restraints excluded: chain j residue 160 LEU Chi-restraints excluded: chain j residue 185 ILE Chi-restraints excluded: chain j residue 190 ASN Chi-restraints excluded: chain j residue 275 VAL Chi-restraints excluded: chain j residue 362 LEU Chi-restraints excluded: chain k residue 26 THR Chi-restraints excluded: chain k residue 84 VAL Chi-restraints excluded: chain k residue 124 THR Chi-restraints excluded: chain k residue 143 VAL Chi-restraints excluded: chain k residue 157 VAL Chi-restraints excluded: chain k residue 160 LEU Chi-restraints excluded: chain k residue 184 THR Chi-restraints excluded: chain k residue 185 ILE Chi-restraints excluded: chain k residue 190 ASN Chi-restraints excluded: chain k residue 275 VAL Chi-restraints excluded: chain l residue 26 THR Chi-restraints excluded: chain l residue 84 VAL Chi-restraints excluded: chain l residue 143 VAL Chi-restraints excluded: chain l residue 160 LEU Chi-restraints excluded: chain l residue 185 ILE Chi-restraints excluded: chain l residue 190 ASN Chi-restraints excluded: chain l residue 231 SER Chi-restraints excluded: chain l residue 361 LYS Chi-restraints excluded: chain l residue 362 LEU Chi-restraints excluded: chain m residue 26 THR Chi-restraints excluded: chain m residue 124 THR Chi-restraints excluded: chain m residue 143 VAL Chi-restraints excluded: chain m residue 157 VAL Chi-restraints excluded: chain m residue 160 LEU Chi-restraints excluded: chain m residue 190 ASN Chi-restraints excluded: chain m residue 275 VAL Chi-restraints excluded: chain n residue 20 GLU Chi-restraints excluded: chain n residue 26 THR Chi-restraints excluded: chain n residue 84 VAL Chi-restraints excluded: chain n residue 124 THR Chi-restraints excluded: chain n residue 157 VAL Chi-restraints excluded: chain n residue 160 LEU Chi-restraints excluded: chain n residue 184 THR Chi-restraints excluded: chain n residue 190 ASN Chi-restraints excluded: chain o residue 26 THR Chi-restraints excluded: chain o residue 81 LEU Chi-restraints excluded: chain o residue 84 VAL Chi-restraints excluded: chain o residue 124 THR Chi-restraints excluded: chain o residue 160 LEU Chi-restraints excluded: chain o residue 190 ASN Chi-restraints excluded: chain o residue 252 LYS Chi-restraints excluded: chain o residue 275 VAL Chi-restraints excluded: chain o residue 361 LYS Chi-restraints excluded: chain p residue 26 THR Chi-restraints excluded: chain p residue 84 VAL Chi-restraints excluded: chain p residue 124 THR Chi-restraints excluded: chain p residue 143 VAL Chi-restraints excluded: chain p residue 160 LEU Chi-restraints excluded: chain p residue 185 ILE Chi-restraints excluded: chain p residue 190 ASN Chi-restraints excluded: chain q residue 26 THR Chi-restraints excluded: chain q residue 124 THR Chi-restraints excluded: chain q residue 143 VAL Chi-restraints excluded: chain q residue 160 LEU Chi-restraints excluded: chain q residue 190 ASN Chi-restraints excluded: chain q residue 231 SER Chi-restraints excluded: chain q residue 275 VAL Chi-restraints excluded: chain q residue 362 LEU Chi-restraints excluded: chain r residue 26 THR Chi-restraints excluded: chain r residue 81 LEU Chi-restraints excluded: chain r residue 84 VAL Chi-restraints excluded: chain r residue 124 THR Chi-restraints excluded: chain r residue 160 LEU Chi-restraints excluded: chain r residue 190 ASN Chi-restraints excluded: chain r residue 252 LYS Chi-restraints excluded: chain s residue 26 THR Chi-restraints excluded: chain s residue 81 LEU Chi-restraints excluded: chain s residue 84 VAL Chi-restraints excluded: chain s residue 124 THR Chi-restraints excluded: chain s residue 160 LEU Chi-restraints excluded: chain s residue 185 ILE Chi-restraints excluded: chain s residue 190 ASN Chi-restraints excluded: chain s residue 275 VAL Chi-restraints excluded: chain s residue 361 LYS Chi-restraints excluded: chain t residue 26 THR Chi-restraints excluded: chain t residue 84 VAL Chi-restraints excluded: chain t residue 160 LEU Chi-restraints excluded: chain t residue 185 ILE Chi-restraints excluded: chain t residue 190 ASN Chi-restraints excluded: chain t residue 270 LEU Chi-restraints excluded: chain u residue 26 THR Chi-restraints excluded: chain u residue 84 VAL Chi-restraints excluded: chain u residue 124 THR Chi-restraints excluded: chain u residue 160 LEU Chi-restraints excluded: chain u residue 185 ILE Chi-restraints excluded: chain u residue 190 ASN Chi-restraints excluded: chain u residue 275 VAL Chi-restraints excluded: chain u residue 362 LEU Chi-restraints excluded: chain v residue 26 THR Chi-restraints excluded: chain v residue 84 VAL Chi-restraints excluded: chain v residue 143 VAL Chi-restraints excluded: chain v residue 157 VAL Chi-restraints excluded: chain v residue 160 LEU Chi-restraints excluded: chain v residue 190 ASN Chi-restraints excluded: chain v residue 252 LYS Chi-restraints excluded: chain v residue 362 LEU Chi-restraints excluded: chain w residue 26 THR Chi-restraints excluded: chain w residue 84 VAL Chi-restraints excluded: chain w residue 124 THR Chi-restraints excluded: chain w residue 157 VAL Chi-restraints excluded: chain w residue 160 LEU Chi-restraints excluded: chain w residue 185 ILE Chi-restraints excluded: chain w residue 190 ASN Chi-restraints excluded: chain w residue 275 VAL Chi-restraints excluded: chain w residue 362 LEU Chi-restraints excluded: chain x residue 26 THR Chi-restraints excluded: chain x residue 84 VAL Chi-restraints excluded: chain x residue 124 THR Chi-restraints excluded: chain x residue 143 VAL Chi-restraints excluded: chain x residue 157 VAL Chi-restraints excluded: chain x residue 160 LEU Chi-restraints excluded: chain x residue 184 THR Chi-restraints excluded: chain x residue 185 ILE Chi-restraints excluded: chain x residue 190 ASN Chi-restraints excluded: chain y residue 26 THR Chi-restraints excluded: chain y residue 84 VAL Chi-restraints excluded: chain y residue 143 VAL Chi-restraints excluded: chain y residue 160 LEU Chi-restraints excluded: chain y residue 185 ILE Chi-restraints excluded: chain y residue 190 ASN Chi-restraints excluded: chain y residue 231 SER Chi-restraints excluded: chain y residue 275 VAL Chi-restraints excluded: chain y residue 361 LYS Chi-restraints excluded: chain z residue 26 THR Chi-restraints excluded: chain z residue 124 THR Chi-restraints excluded: chain z residue 143 VAL Chi-restraints excluded: chain z residue 157 VAL Chi-restraints excluded: chain z residue 160 LEU Chi-restraints excluded: chain z residue 190 ASN Chi-restraints excluded: chain 2 residue 17 THR Chi-restraints excluded: chain 2 residue 40 LEU Chi-restraints excluded: chain 3 residue 17 THR Chi-restraints excluded: chain 4 residue 17 THR Chi-restraints excluded: chain 5 residue 17 THR Chi-restraints excluded: chain 5 residue 40 LEU Chi-restraints excluded: chain 6 residue 17 THR Chi-restraints excluded: chain 7 residue 17 THR Chi-restraints excluded: chain 7 residue 40 LEU Chi-restraints excluded: chain 8 residue 17 THR Chi-restraints excluded: chain 8 residue 40 LEU Chi-restraints excluded: chain 9 residue 17 THR Chi-restraints excluded: chain 9 residue 40 LEU Chi-restraints excluded: chain 10 residue 17 THR Chi-restraints excluded: chain 11 residue 17 THR Chi-restraints excluded: chain 12 residue 17 THR Chi-restraints excluded: chain 13 residue 17 THR Chi-restraints excluded: chain 13 residue 40 LEU Chi-restraints excluded: chain 14 residue 17 THR Chi-restraints excluded: chain 14 residue 40 LEU Chi-restraints excluded: chain 15 residue 17 THR Chi-restraints excluded: chain 15 residue 40 LEU Chi-restraints excluded: chain 16 residue 17 THR Chi-restraints excluded: chain 17 residue 17 THR Chi-restraints excluded: chain 18 residue 17 THR Chi-restraints excluded: chain 18 residue 40 LEU Chi-restraints excluded: chain 19 residue 17 THR Chi-restraints excluded: chain 20 residue 17 THR Chi-restraints excluded: chain 20 residue 40 LEU Chi-restraints excluded: chain 21 residue 17 THR Chi-restraints excluded: chain 21 residue 40 LEU Chi-restraints excluded: chain 22 residue 17 THR Chi-restraints excluded: chain 22 residue 40 LEU Chi-restraints excluded: chain 23 residue 17 THR Chi-restraints excluded: chain 24 residue 17 THR Chi-restraints excluded: chain 25 residue 17 THR Chi-restraints excluded: chain 26 residue 17 THR Chi-restraints excluded: chain 26 residue 40 LEU Chi-restraints excluded: chain B residue 40 ILE Chi-restraints excluded: chain B residue 44 VAL Chi-restraints excluded: chain B residue 230 SER Chi-restraints excluded: chain C residue 40 ILE Chi-restraints excluded: chain C residue 44 VAL Chi-restraints excluded: chain D residue 40 ILE Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain D residue 232 MET Chi-restraints excluded: chain E residue 40 ILE Chi-restraints excluded: chain E residue 44 VAL Chi-restraints excluded: chain F residue 40 ILE Chi-restraints excluded: chain F residue 44 VAL Chi-restraints excluded: chain F residue 179 ARG Chi-restraints excluded: chain F residue 232 MET Chi-restraints excluded: chain G residue 40 ILE Chi-restraints excluded: chain G residue 44 VAL Chi-restraints excluded: chain G residue 232 MET Chi-restraints excluded: chain H residue 40 ILE Chi-restraints excluded: chain H residue 97 SER Chi-restraints excluded: chain H residue 232 MET Chi-restraints excluded: chain I residue 36 THR Chi-restraints excluded: chain I residue 40 ILE Chi-restraints excluded: chain I residue 44 VAL Chi-restraints excluded: chain I residue 232 MET Chi-restraints excluded: chain J residue 40 ILE Chi-restraints excluded: chain J residue 44 VAL Chi-restraints excluded: chain J residue 101 LYS Chi-restraints excluded: chain J residue 232 MET Chi-restraints excluded: chain K residue 40 ILE Chi-restraints excluded: chain K residue 44 VAL Chi-restraints excluded: chain K residue 230 SER Chi-restraints excluded: chain K residue 232 MET Chi-restraints excluded: chain L residue 40 ILE Chi-restraints excluded: chain L residue 230 SER Chi-restraints excluded: chain M residue 40 ILE Chi-restraints excluded: chain M residue 44 VAL Chi-restraints excluded: chain M residue 232 MET Chi-restraints excluded: chain N residue 40 ILE Chi-restraints excluded: chain N residue 44 VAL Chi-restraints excluded: chain N residue 232 MET Chi-restraints excluded: chain O residue 36 THR Chi-restraints excluded: chain O residue 40 ILE Chi-restraints excluded: chain O residue 44 VAL Chi-restraints excluded: chain O residue 230 SER Chi-restraints excluded: chain P residue 40 ILE Chi-restraints excluded: chain P residue 44 VAL Chi-restraints excluded: chain Q residue 40 ILE Chi-restraints excluded: chain Q residue 44 VAL Chi-restraints excluded: chain Q residue 99 ASP Chi-restraints excluded: chain Q residue 232 MET Chi-restraints excluded: chain R residue 40 ILE Chi-restraints excluded: chain R residue 44 VAL Chi-restraints excluded: chain S residue 40 ILE Chi-restraints excluded: chain S residue 44 VAL Chi-restraints excluded: chain S residue 232 MET Chi-restraints excluded: chain T residue 40 ILE Chi-restraints excluded: chain T residue 44 VAL Chi-restraints excluded: chain T residue 232 MET Chi-restraints excluded: chain U residue 40 ILE Chi-restraints excluded: chain U residue 232 MET Chi-restraints excluded: chain V residue 36 THR Chi-restraints excluded: chain V residue 40 ILE Chi-restraints excluded: chain V residue 44 VAL Chi-restraints excluded: chain V residue 232 MET Chi-restraints excluded: chain W residue 40 ILE Chi-restraints excluded: chain W residue 44 VAL Chi-restraints excluded: chain W residue 101 LYS Chi-restraints excluded: chain W residue 232 MET Chi-restraints excluded: chain X residue 40 ILE Chi-restraints excluded: chain X residue 44 VAL Chi-restraints excluded: chain X residue 230 SER Chi-restraints excluded: chain X residue 232 MET Chi-restraints excluded: chain Y residue 40 ILE Chi-restraints excluded: chain Y residue 230 SER Chi-restraints excluded: chain Z residue 40 ILE Chi-restraints excluded: chain Z residue 44 VAL Chi-restraints excluded: chain Z residue 230 SER Chi-restraints excluded: chain Z residue 232 MET Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1534 random chunks: chunk 498 optimal weight: 0.9990 chunk 1335 optimal weight: 5.9990 chunk 293 optimal weight: 6.9990 chunk 870 optimal weight: 10.0000 chunk 366 optimal weight: 5.9990 chunk 1484 optimal weight: 9.9990 chunk 1232 optimal weight: 9.9990 chunk 687 optimal weight: 10.0000 chunk 123 optimal weight: 7.9990 chunk 490 optimal weight: 10.0000 chunk 779 optimal weight: 5.9990 overall best weight: 5.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: a 99 GLN a 178 GLN b 83 ASN ** b 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 178 GLN b 183 ASN ** c 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 178 GLN ** d 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 178 GLN ** d 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 178 GLN e 245 ASN ** f 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 178 GLN f 183 ASN f 245 ASN g 68 GLN g 83 ASN g 99 GLN g 178 GLN g 183 ASN ** h 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 178 GLN h 183 ASN i 83 ASN ** i 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 183 ASN j 83 ASN j 99 GLN ** j 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 178 GLN ** k 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 178 GLN k 183 ASN l 99 GLN l 178 GLN m 178 GLN m 183 ASN ** m 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 178 GLN ** o 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 178 GLN o 183 ASN ** o 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 178 GLN ** p 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 178 GLN ** q 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 178 GLN s 178 GLN s 183 ASN t 83 ASN ** t 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 178 GLN t 183 ASN ** u 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 178 GLN u 183 ASN v 183 ASN ** v 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 83 ASN ** w 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 178 GLN ** w 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 178 GLN x 183 ASN y 178 GLN ** y 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 178 GLN ** z 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 50 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8529 moved from start: 0.2216 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.049 122096 Z= 0.375 Angle : 0.670 9.855 165256 Z= 0.342 Chirality : 0.048 0.171 19318 Planarity : 0.004 0.052 21580 Dihedral : 14.687 176.332 20199 Min Nonbonded Distance : 2.143 Molprobity Statistics. All-atom Clashscore : 7.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.37 % Favored : 91.63 % Rotamer: Outliers : 4.16 % Allowed : 15.20 % Favored : 80.64 % 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: -0.21 (0.07), residues: 15366 helix: 1.77 (0.10), residues: 2808 sheet: 0.54 (0.07), residues: 4732 loop : -1.34 (0.07), residues: 7826 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.002 TRP Y 24 HIS 0.004 0.001 HIS G 162 PHE 0.029 0.002 PHE10 70 TYR 0.015 0.002 TYR N 212 ARG 0.003 0.000 ARG I 111 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30732 Ramachandran restraints generated. 15366 Oldfield, 0 Emsley, 15366 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30732 Ramachandran restraints generated. 15366 Oldfield, 0 Emsley, 15366 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1894 residues out of total 12818 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 533 poor density : 1361 time to evaluate : 9.800 Fit side-chains revert: symmetry clash REVERT: a 160 LEU cc_start: 0.9013 (OUTLIER) cc_final: 0.8609 (pp) REVERT: b 81 LEU cc_start: 0.8818 (OUTLIER) cc_final: 0.8432 (pp) REVERT: b 160 LEU cc_start: 0.9052 (OUTLIER) cc_final: 0.8663 (pp) REVERT: b 252 LYS cc_start: 0.8895 (OUTLIER) cc_final: 0.8574 (tptm) REVERT: b 361 LYS cc_start: 0.8549 (OUTLIER) cc_final: 0.8332 (tttp) REVERT: c 160 LEU cc_start: 0.9045 (OUTLIER) cc_final: 0.8732 (pp) REVERT: d 160 LEU cc_start: 0.8962 (OUTLIER) cc_final: 0.8599 (pp) REVERT: d 245 ASN cc_start: 0.8366 (p0) cc_final: 0.8071 (p0) REVERT: e 81 LEU cc_start: 0.8730 (OUTLIER) cc_final: 0.8281 (pp) REVERT: e 160 LEU cc_start: 0.8996 (OUTLIER) cc_final: 0.8685 (pp) REVERT: e 245 ASN cc_start: 0.8415 (OUTLIER) cc_final: 0.8085 (p0) REVERT: e 252 LYS cc_start: 0.8783 (ttmp) cc_final: 0.8499 (tttm) REVERT: f 80 GLN cc_start: 0.8013 (tt0) cc_final: 0.7788 (tt0) REVERT: f 81 LEU cc_start: 0.8773 (OUTLIER) cc_final: 0.8331 (pp) REVERT: f 160 LEU cc_start: 0.9009 (OUTLIER) cc_final: 0.8663 (pp) REVERT: f 174 GLU cc_start: 0.8381 (OUTLIER) cc_final: 0.7916 (mt-10) REVERT: f 245 ASN cc_start: 0.8340 (OUTLIER) cc_final: 0.7942 (p0) REVERT: f 252 LYS cc_start: 0.8787 (ttmp) cc_final: 0.8329 (tppp) REVERT: g 160 LEU cc_start: 0.9029 (OUTLIER) cc_final: 0.8655 (pp) REVERT: g 270 LEU cc_start: 0.9187 (OUTLIER) cc_final: 0.8939 (mp) REVERT: h 160 LEU cc_start: 0.8996 (OUTLIER) cc_final: 0.8630 (pp) REVERT: h 363 GLU cc_start: 0.8085 (pm20) cc_final: 0.7859 (pm20) REVERT: i 160 LEU cc_start: 0.9001 (OUTLIER) cc_final: 0.8634 (pp) REVERT: i 252 LYS cc_start: 0.9035 (OUTLIER) cc_final: 0.8724 (tptp) REVERT: j 160 LEU cc_start: 0.9054 (OUTLIER) cc_final: 0.8688 (pp) REVERT: j 245 ASN cc_start: 0.8393 (p0) cc_final: 0.8078 (p0) REVERT: k 160 LEU cc_start: 0.9057 (OUTLIER) cc_final: 0.8712 (pp) REVERT: l 160 LEU cc_start: 0.9013 (OUTLIER) cc_final: 0.8637 (pp) REVERT: m 160 LEU cc_start: 0.8977 (OUTLIER) cc_final: 0.8630 (pp) REVERT: m 245 ASN cc_start: 0.8381 (p0) cc_final: 0.8091 (p0) REVERT: m 252 LYS cc_start: 0.8852 (ttmp) cc_final: 0.8538 (tttm) REVERT: n 160 LEU cc_start: 0.9013 (OUTLIER) cc_final: 0.8609 (pp) REVERT: n 252 LYS cc_start: 0.8953 (OUTLIER) cc_final: 0.8657 (tptp) REVERT: o 81 LEU cc_start: 0.8819 (OUTLIER) cc_final: 0.8426 (pp) REVERT: o 160 LEU cc_start: 0.9069 (OUTLIER) cc_final: 0.8686 (pp) REVERT: o 245 ASN cc_start: 0.8442 (p0) cc_final: 0.8137 (p0) REVERT: o 252 LYS cc_start: 0.8892 (OUTLIER) cc_final: 0.8575 (tptm) REVERT: o 361 LYS cc_start: 0.8549 (OUTLIER) cc_final: 0.8330 (tttp) REVERT: p 160 LEU cc_start: 0.9043 (OUTLIER) cc_final: 0.8732 (pp) REVERT: q 160 LEU cc_start: 0.8967 (OUTLIER) cc_final: 0.8606 (pp) REVERT: q 245 ASN cc_start: 0.8352 (p0) cc_final: 0.8055 (p0) REVERT: r 81 LEU cc_start: 0.8737 (OUTLIER) cc_final: 0.8298 (pp) REVERT: r 160 LEU cc_start: 0.9001 (OUTLIER) cc_final: 0.8685 (pp) REVERT: r 245 ASN cc_start: 0.8441 (p0) cc_final: 0.8105 (p0) REVERT: r 252 LYS cc_start: 0.8778 (OUTLIER) cc_final: 0.8513 (tttm) REVERT: s 80 GLN cc_start: 0.8014 (tt0) cc_final: 0.7785 (tt0) REVERT: s 81 LEU cc_start: 0.8771 (OUTLIER) cc_final: 0.8330 (pp) REVERT: s 160 LEU cc_start: 0.9005 (OUTLIER) cc_final: 0.8655 (pp) REVERT: s 174 GLU cc_start: 0.8377 (OUTLIER) cc_final: 0.7912 (mt-10) REVERT: s 252 LYS cc_start: 0.8806 (ttmp) cc_final: 0.8398 (tppp) REVERT: t 160 LEU cc_start: 0.9030 (OUTLIER) cc_final: 0.8656 (pp) REVERT: t 270 LEU cc_start: 0.9187 (OUTLIER) cc_final: 0.8934 (mp) REVERT: u 160 LEU cc_start: 0.8992 (OUTLIER) cc_final: 0.8627 (pp) REVERT: u 363 GLU cc_start: 0.8088 (pm20) cc_final: 0.7849 (pm20) REVERT: v 160 LEU cc_start: 0.8989 (OUTLIER) cc_final: 0.8632 (pp) REVERT: w 160 LEU cc_start: 0.9059 (OUTLIER) cc_final: 0.8694 (pp) REVERT: w 245 ASN cc_start: 0.8406 (p0) cc_final: 0.8093 (p0) REVERT: w 363 GLU cc_start: 0.8070 (pm20) cc_final: 0.7806 (pm20) REVERT: x 160 LEU cc_start: 0.9060 (OUTLIER) cc_final: 0.8714 (pp) REVERT: x 245 ASN cc_start: 0.8280 (p0) cc_final: 0.8013 (p0) REVERT: y 160 LEU cc_start: 0.9015 (OUTLIER) cc_final: 0.8641 (pp) REVERT: y 252 LYS cc_start: 0.8754 (ttmp) cc_final: 0.8488 (tttp) REVERT: z 160 LEU cc_start: 0.8998 (OUTLIER) cc_final: 0.8674 (pp) REVERT: z 252 LYS cc_start: 0.8961 (ttpp) cc_final: 0.8724 (tttt) REVERT: z 363 GLU cc_start: 0.8081 (pm20) cc_final: 0.7878 (pm20) REVERT: 4 62 MET cc_start: 0.4302 (mtm) cc_final: 0.4009 (mmm) REVERT: 17 62 MET cc_start: 0.4319 (mtm) cc_final: 0.4030 (mmm) REVERT: B 40 ILE cc_start: 0.7939 (OUTLIER) cc_final: 0.7589 (mm) REVERT: D 232 MET cc_start: 0.7206 (OUTLIER) cc_final: 0.6318 (mtm) REVERT: H 232 MET cc_start: 0.7076 (OUTLIER) cc_final: 0.5913 (mtm) REVERT: I 232 MET cc_start: 0.7040 (OUTLIER) cc_final: 0.5956 (mtm) REVERT: J 40 ILE cc_start: 0.7936 (OUTLIER) cc_final: 0.7653 (mm) REVERT: J 101 LYS cc_start: 0.8393 (OUTLIER) cc_final: 0.8186 (ttpp) REVERT: J 232 MET cc_start: 0.7065 (OUTLIER) cc_final: 0.6246 (mtm) REVERT: K 219 MET cc_start: 0.8497 (ttm) cc_final: 0.8129 (ttm) REVERT: K 232 MET cc_start: 0.7056 (OUTLIER) cc_final: 0.6599 (mtm) REVERT: M 36 THR cc_start: 0.8595 (m) cc_final: 0.8304 (p) REVERT: M 232 MET cc_start: 0.6967 (OUTLIER) cc_final: 0.6021 (mtm) REVERT: N 232 MET cc_start: 0.7133 (OUTLIER) cc_final: 0.6704 (mtm) REVERT: O 40 ILE cc_start: 0.7949 (OUTLIER) cc_final: 0.7607 (mm) REVERT: P 40 ILE cc_start: 0.8057 (OUTLIER) cc_final: 0.7729 (mm) REVERT: Q 232 MET cc_start: 0.7205 (OUTLIER) cc_final: 0.6319 (mtm) REVERT: U 232 MET cc_start: 0.7077 (OUTLIER) cc_final: 0.5913 (mtm) REVERT: V 125 GLU cc_start: 0.7716 (tt0) cc_final: 0.7503 (tt0) REVERT: V 232 MET cc_start: 0.7040 (OUTLIER) cc_final: 0.5955 (mtm) REVERT: W 40 ILE cc_start: 0.7938 (OUTLIER) cc_final: 0.7653 (mm) REVERT: W 101 LYS cc_start: 0.8393 (OUTLIER) cc_final: 0.8185 (ttpp) REVERT: W 232 MET cc_start: 0.7085 (OUTLIER) cc_final: 0.6273 (mtm) REVERT: X 232 MET cc_start: 0.7062 (OUTLIER) cc_final: 0.6607 (mtm) REVERT: Z 232 MET cc_start: 0.6961 (OUTLIER) cc_final: 0.5975 (mtm) outliers start: 533 outliers final: 326 residues processed: 1773 average time/residue: 1.8173 time to fit residues: 4555.7634 Evaluate side-chains 1738 residues out of total 12818 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 391 poor density : 1347 time to evaluate : 8.575 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 40 ILE Chi-restraints excluded: chain A residue 44 VAL Chi-restraints excluded: chain A residue 97 SER Chi-restraints excluded: chain A residue 232 MET Chi-restraints excluded: chain a residue 26 THR Chi-restraints excluded: chain a residue 84 VAL Chi-restraints excluded: chain a residue 124 THR Chi-restraints excluded: chain a residue 143 VAL Chi-restraints excluded: chain a residue 157 VAL Chi-restraints excluded: chain a residue 160 LEU Chi-restraints excluded: chain a residue 185 ILE Chi-restraints excluded: chain a residue 190 ASN Chi-restraints excluded: chain 1 residue 17 THR Chi-restraints excluded: chain 1 residue 40 LEU Chi-restraints excluded: chain b residue 20 GLU Chi-restraints excluded: chain b residue 26 THR Chi-restraints excluded: chain b residue 81 LEU Chi-restraints excluded: chain b residue 84 VAL Chi-restraints excluded: chain b residue 124 THR Chi-restraints excluded: chain b residue 143 VAL Chi-restraints excluded: chain b residue 160 LEU Chi-restraints excluded: chain b residue 185 ILE Chi-restraints excluded: chain b residue 190 ASN Chi-restraints excluded: chain b residue 252 LYS Chi-restraints excluded: chain b residue 275 VAL Chi-restraints excluded: chain b residue 361 LYS Chi-restraints excluded: chain c residue 26 THR Chi-restraints excluded: chain c residue 84 VAL Chi-restraints excluded: chain c residue 124 THR Chi-restraints excluded: chain c residue 143 VAL Chi-restraints excluded: chain c residue 157 VAL Chi-restraints excluded: chain c residue 160 LEU Chi-restraints excluded: chain c residue 185 ILE Chi-restraints excluded: chain c residue 190 ASN Chi-restraints excluded: chain c residue 275 VAL Chi-restraints excluded: chain d residue 26 THR Chi-restraints excluded: chain d residue 124 THR Chi-restraints excluded: chain d residue 143 VAL Chi-restraints excluded: chain d residue 157 VAL Chi-restraints excluded: chain d residue 160 LEU Chi-restraints excluded: chain d residue 190 ASN Chi-restraints excluded: chain d residue 231 SER Chi-restraints excluded: chain d residue 275 VAL Chi-restraints excluded: chain d residue 362 LEU Chi-restraints excluded: chain e residue 26 THR Chi-restraints excluded: chain e residue 81 LEU Chi-restraints excluded: chain e residue 84 VAL Chi-restraints excluded: chain e residue 124 THR Chi-restraints excluded: chain e residue 143 VAL Chi-restraints excluded: chain e residue 160 LEU Chi-restraints excluded: chain e residue 190 ASN Chi-restraints excluded: chain e residue 231 SER Chi-restraints excluded: chain e residue 245 ASN Chi-restraints excluded: chain e residue 275 VAL Chi-restraints excluded: chain e residue 362 LEU Chi-restraints excluded: chain f residue 26 THR Chi-restraints excluded: chain f residue 81 LEU Chi-restraints excluded: chain f residue 84 VAL Chi-restraints excluded: chain f residue 124 THR Chi-restraints excluded: chain f residue 157 VAL Chi-restraints excluded: chain f residue 160 LEU Chi-restraints excluded: chain f residue 174 GLU Chi-restraints excluded: chain f residue 185 ILE Chi-restraints excluded: chain f residue 190 ASN Chi-restraints excluded: chain f residue 245 ASN Chi-restraints excluded: chain f residue 275 VAL Chi-restraints excluded: chain f residue 361 LYS Chi-restraints excluded: chain g residue 26 THR Chi-restraints excluded: chain g residue 84 VAL Chi-restraints excluded: chain g residue 124 THR Chi-restraints excluded: chain g residue 143 VAL Chi-restraints excluded: chain g residue 157 VAL Chi-restraints excluded: chain g residue 160 LEU Chi-restraints excluded: chain g residue 184 THR Chi-restraints excluded: chain g residue 185 ILE Chi-restraints excluded: chain g residue 190 ASN Chi-restraints excluded: chain g residue 270 LEU Chi-restraints excluded: chain h residue 26 THR Chi-restraints excluded: chain h residue 84 VAL Chi-restraints excluded: chain h residue 124 THR Chi-restraints excluded: chain h residue 160 LEU Chi-restraints excluded: chain h residue 185 ILE Chi-restraints excluded: chain h residue 190 ASN Chi-restraints excluded: chain h residue 231 SER Chi-restraints excluded: chain h residue 275 VAL Chi-restraints excluded: chain h residue 361 LYS Chi-restraints excluded: chain h residue 362 LEU Chi-restraints excluded: chain i residue 26 THR Chi-restraints excluded: chain i residue 84 VAL Chi-restraints excluded: chain i residue 143 VAL Chi-restraints excluded: chain i residue 157 VAL Chi-restraints excluded: chain i residue 160 LEU Chi-restraints excluded: chain i residue 185 ILE Chi-restraints excluded: chain i residue 190 ASN Chi-restraints excluded: chain i residue 252 LYS Chi-restraints excluded: chain i residue 275 VAL Chi-restraints excluded: chain i residue 362 LEU Chi-restraints excluded: chain j residue 26 THR Chi-restraints excluded: chain j residue 84 VAL Chi-restraints excluded: chain j residue 124 THR Chi-restraints excluded: chain j residue 157 VAL Chi-restraints excluded: chain j residue 160 LEU Chi-restraints excluded: chain j residue 190 ASN Chi-restraints excluded: chain j residue 275 VAL Chi-restraints excluded: chain j residue 362 LEU Chi-restraints excluded: chain k residue 26 THR Chi-restraints excluded: chain k residue 84 VAL Chi-restraints excluded: chain k residue 124 THR Chi-restraints excluded: chain k residue 143 VAL Chi-restraints excluded: chain k residue 157 VAL Chi-restraints excluded: chain k residue 160 LEU Chi-restraints excluded: chain k residue 184 THR Chi-restraints excluded: chain k residue 190 ASN Chi-restraints excluded: chain k residue 275 VAL Chi-restraints excluded: chain k residue 361 LYS Chi-restraints excluded: chain l residue 26 THR Chi-restraints excluded: chain l residue 124 THR Chi-restraints excluded: chain l residue 143 VAL Chi-restraints excluded: chain l residue 160 LEU Chi-restraints excluded: chain l residue 190 ASN Chi-restraints excluded: chain l residue 231 SER Chi-restraints excluded: chain l residue 275 VAL Chi-restraints excluded: chain l residue 361 LYS Chi-restraints excluded: chain l residue 362 LEU Chi-restraints excluded: chain m residue 26 THR Chi-restraints excluded: chain m residue 124 THR Chi-restraints excluded: chain m residue 143 VAL Chi-restraints excluded: chain m residue 157 VAL Chi-restraints excluded: chain m residue 160 LEU Chi-restraints excluded: chain m residue 185 ILE Chi-restraints excluded: chain m residue 190 ASN Chi-restraints excluded: chain m residue 275 VAL Chi-restraints excluded: chain n residue 26 THR Chi-restraints excluded: chain n residue 84 VAL Chi-restraints excluded: chain n residue 124 THR Chi-restraints excluded: chain n residue 143 VAL Chi-restraints excluded: chain n residue 157 VAL Chi-restraints excluded: chain n residue 160 LEU Chi-restraints excluded: chain n residue 184 THR Chi-restraints excluded: chain n residue 185 ILE Chi-restraints excluded: chain n residue 190 ASN Chi-restraints excluded: chain n residue 252 LYS Chi-restraints excluded: chain n residue 363 GLU Chi-restraints excluded: chain o residue 20 GLU Chi-restraints excluded: chain o residue 26 THR Chi-restraints excluded: chain o residue 81 LEU Chi-restraints excluded: chain o residue 84 VAL Chi-restraints excluded: chain o residue 124 THR Chi-restraints excluded: chain o residue 143 VAL Chi-restraints excluded: chain o residue 160 LEU Chi-restraints excluded: chain o residue 185 ILE Chi-restraints excluded: chain o residue 190 ASN Chi-restraints excluded: chain o residue 252 LYS Chi-restraints excluded: chain o residue 275 VAL Chi-restraints excluded: chain o residue 361 LYS Chi-restraints excluded: chain p residue 26 THR Chi-restraints excluded: chain p residue 84 VAL Chi-restraints excluded: chain p residue 124 THR Chi-restraints excluded: chain p residue 143 VAL Chi-restraints excluded: chain p residue 157 VAL Chi-restraints excluded: chain p residue 160 LEU Chi-restraints excluded: chain p residue 185 ILE Chi-restraints excluded: chain p residue 190 ASN Chi-restraints excluded: chain p residue 275 VAL Chi-restraints excluded: chain q residue 26 THR Chi-restraints excluded: chain q residue 124 THR Chi-restraints excluded: chain q residue 143 VAL Chi-restraints excluded: chain q residue 157 VAL Chi-restraints excluded: chain q residue 160 LEU Chi-restraints excluded: chain q residue 190 ASN Chi-restraints excluded: chain q residue 231 SER Chi-restraints excluded: chain q residue 275 VAL Chi-restraints excluded: chain q residue 362 LEU Chi-restraints excluded: chain r residue 26 THR Chi-restraints excluded: chain r residue 81 LEU Chi-restraints excluded: chain r residue 84 VAL Chi-restraints excluded: chain r residue 124 THR Chi-restraints excluded: chain r residue 143 VAL Chi-restraints excluded: chain r residue 160 LEU Chi-restraints excluded: chain r residue 190 ASN Chi-restraints excluded: chain r residue 231 SER Chi-restraints excluded: chain r residue 252 LYS Chi-restraints excluded: chain s residue 26 THR Chi-restraints excluded: chain s residue 81 LEU Chi-restraints excluded: chain s residue 84 VAL Chi-restraints excluded: chain s residue 124 THR Chi-restraints excluded: chain s residue 157 VAL Chi-restraints excluded: chain s residue 160 LEU Chi-restraints excluded: chain s residue 174 GLU Chi-restraints excluded: chain s residue 185 ILE Chi-restraints excluded: chain s residue 190 ASN Chi-restraints excluded: chain s residue 275 VAL Chi-restraints excluded: chain s residue 361 LYS Chi-restraints excluded: chain t residue 26 THR Chi-restraints excluded: chain t residue 84 VAL Chi-restraints excluded: chain t residue 124 THR Chi-restraints excluded: chain t residue 143 VAL Chi-restraints excluded: chain t residue 157 VAL Chi-restraints excluded: chain t residue 160 LEU Chi-restraints excluded: chain t residue 185 ILE Chi-restraints excluded: chain t residue 190 ASN Chi-restraints excluded: chain t residue 270 LEU Chi-restraints excluded: chain u residue 26 THR Chi-restraints excluded: chain u residue 84 VAL Chi-restraints excluded: chain u residue 124 THR Chi-restraints excluded: chain u residue 160 LEU Chi-restraints excluded: chain u residue 185 ILE Chi-restraints excluded: chain u residue 190 ASN Chi-restraints excluded: chain u residue 231 SER Chi-restraints excluded: chain u residue 275 VAL Chi-restraints excluded: chain u residue 361 LYS Chi-restraints excluded: chain u residue 362 LEU Chi-restraints excluded: chain v residue 26 THR Chi-restraints excluded: chain v residue 84 VAL Chi-restraints excluded: chain v residue 143 VAL Chi-restraints excluded: chain v residue 157 VAL Chi-restraints excluded: chain v residue 160 LEU Chi-restraints excluded: chain v residue 185 ILE Chi-restraints excluded: chain v residue 190 ASN Chi-restraints excluded: chain v residue 231 SER Chi-restraints excluded: chain v residue 275 VAL Chi-restraints excluded: chain v residue 362 LEU Chi-restraints excluded: chain w residue 26 THR Chi-restraints excluded: chain w residue 84 VAL Chi-restraints excluded: chain w residue 124 THR Chi-restraints excluded: chain w residue 157 VAL Chi-restraints excluded: chain w residue 160 LEU Chi-restraints excluded: chain w residue 185 ILE Chi-restraints excluded: chain w residue 190 ASN Chi-restraints excluded: chain w residue 275 VAL Chi-restraints excluded: chain w residue 362 LEU Chi-restraints excluded: chain x residue 26 THR Chi-restraints excluded: chain x residue 84 VAL Chi-restraints excluded: chain x residue 124 THR Chi-restraints excluded: chain x residue 143 VAL Chi-restraints excluded: chain x residue 157 VAL Chi-restraints excluded: chain x residue 160 LEU Chi-restraints excluded: chain x residue 184 THR Chi-restraints excluded: chain x residue 190 ASN Chi-restraints excluded: chain x residue 275 VAL Chi-restraints excluded: chain x residue 361 LYS Chi-restraints excluded: chain y residue 26 THR Chi-restraints excluded: chain y residue 84 VAL Chi-restraints excluded: chain y residue 124 THR Chi-restraints excluded: chain y residue 143 VAL Chi-restraints excluded: chain y residue 160 LEU Chi-restraints excluded: chain y residue 190 ASN Chi-restraints excluded: chain y residue 231 SER Chi-restraints excluded: chain y residue 275 VAL Chi-restraints excluded: chain y residue 361 LYS Chi-restraints excluded: chain z residue 26 THR Chi-restraints excluded: chain z residue 124 THR Chi-restraints excluded: chain z residue 143 VAL Chi-restraints excluded: chain z residue 157 VAL Chi-restraints excluded: chain z residue 160 LEU Chi-restraints excluded: chain z residue 190 ASN Chi-restraints excluded: chain 2 residue 17 THR Chi-restraints excluded: chain 2 residue 40 LEU Chi-restraints excluded: chain 2 residue 70 PHE Chi-restraints excluded: chain 3 residue 17 THR Chi-restraints excluded: chain 4 residue 17 THR Chi-restraints excluded: chain 5 residue 17 THR Chi-restraints excluded: chain 6 residue 17 THR Chi-restraints excluded: chain 6 residue 40 LEU Chi-restraints excluded: chain 7 residue 17 THR Chi-restraints excluded: chain 7 residue 40 LEU Chi-restraints excluded: chain 8 residue 17 THR Chi-restraints excluded: chain 8 residue 40 LEU Chi-restraints excluded: chain 9 residue 17 THR Chi-restraints excluded: chain 9 residue 40 LEU Chi-restraints excluded: chain 10 residue 17 THR Chi-restraints excluded: chain 10 residue 70 PHE Chi-restraints excluded: chain 11 residue 17 THR Chi-restraints excluded: chain 12 residue 17 THR Chi-restraints excluded: chain 13 residue 17 THR Chi-restraints excluded: chain 13 residue 40 LEU Chi-restraints excluded: chain 13 residue 41 PHE Chi-restraints excluded: chain 14 residue 17 THR Chi-restraints excluded: chain 14 residue 40 LEU Chi-restraints excluded: chain 15 residue 17 THR Chi-restraints excluded: chain 15 residue 40 LEU Chi-restraints excluded: chain 15 residue 70 PHE Chi-restraints excluded: chain 16 residue 17 THR Chi-restraints excluded: chain 16 residue 70 PHE Chi-restraints excluded: chain 17 residue 17 THR Chi-restraints excluded: chain 18 residue 17 THR Chi-restraints excluded: chain 19 residue 17 THR Chi-restraints excluded: chain 19 residue 40 LEU Chi-restraints excluded: chain 20 residue 17 THR Chi-restraints excluded: chain 20 residue 40 LEU Chi-restraints excluded: chain 21 residue 17 THR Chi-restraints excluded: chain 21 residue 40 LEU Chi-restraints excluded: chain 22 residue 17 THR Chi-restraints excluded: chain 22 residue 40 LEU Chi-restraints excluded: chain 23 residue 17 THR Chi-restraints excluded: chain 23 residue 70 PHE Chi-restraints excluded: chain 24 residue 17 THR Chi-restraints excluded: chain 25 residue 17 THR Chi-restraints excluded: chain 26 residue 17 THR Chi-restraints excluded: chain 26 residue 40 LEU Chi-restraints excluded: chain B residue 40 ILE Chi-restraints excluded: chain B residue 44 VAL Chi-restraints excluded: chain B residue 230 SER Chi-restraints excluded: chain C residue 40 ILE Chi-restraints excluded: chain C residue 44 VAL Chi-restraints excluded: chain C residue 230 SER Chi-restraints excluded: chain D residue 40 ILE Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain D residue 97 SER Chi-restraints excluded: chain D residue 230 SER Chi-restraints excluded: chain D residue 232 MET Chi-restraints excluded: chain E residue 40 ILE Chi-restraints excluded: chain E residue 44 VAL Chi-restraints excluded: chain E residue 230 SER Chi-restraints excluded: chain F residue 40 ILE Chi-restraints excluded: chain F residue 44 VAL Chi-restraints excluded: chain F residue 179 ARG Chi-restraints excluded: chain F residue 230 SER Chi-restraints excluded: chain G residue 40 ILE Chi-restraints excluded: chain G residue 44 VAL Chi-restraints excluded: chain G residue 97 SER Chi-restraints excluded: chain G residue 230 SER Chi-restraints excluded: chain H residue 40 ILE Chi-restraints excluded: chain H residue 97 SER Chi-restraints excluded: chain H residue 230 SER Chi-restraints excluded: chain H residue 232 MET Chi-restraints excluded: chain I residue 40 ILE Chi-restraints excluded: chain I residue 99 ASP Chi-restraints excluded: chain I residue 230 SER Chi-restraints excluded: chain I residue 232 MET Chi-restraints excluded: chain J residue 40 ILE Chi-restraints excluded: chain J residue 44 VAL Chi-restraints excluded: chain J residue 101 LYS Chi-restraints excluded: chain J residue 230 SER Chi-restraints excluded: chain J residue 232 MET Chi-restraints excluded: chain K residue 40 ILE Chi-restraints excluded: chain K residue 44 VAL Chi-restraints excluded: chain K residue 230 SER Chi-restraints excluded: chain K residue 232 MET Chi-restraints excluded: chain L residue 40 ILE Chi-restraints excluded: chain L residue 230 SER Chi-restraints excluded: chain M residue 40 ILE Chi-restraints excluded: chain M residue 44 VAL Chi-restraints excluded: chain M residue 230 SER Chi-restraints excluded: chain M residue 232 MET Chi-restraints excluded: chain N residue 40 ILE Chi-restraints excluded: chain N residue 44 VAL Chi-restraints excluded: chain N residue 97 SER Chi-restraints excluded: chain N residue 230 SER Chi-restraints excluded: chain N residue 232 MET Chi-restraints excluded: chain O residue 36 THR Chi-restraints excluded: chain O residue 40 ILE Chi-restraints excluded: chain O residue 44 VAL Chi-restraints excluded: chain O residue 230 SER Chi-restraints excluded: chain P residue 40 ILE Chi-restraints excluded: chain P residue 44 VAL Chi-restraints excluded: chain P residue 230 SER Chi-restraints excluded: chain Q residue 40 ILE Chi-restraints excluded: chain Q residue 44 VAL Chi-restraints excluded: chain Q residue 230 SER Chi-restraints excluded: chain Q residue 232 MET Chi-restraints excluded: chain R residue 40 ILE Chi-restraints excluded: chain R residue 44 VAL Chi-restraints excluded: chain R residue 230 SER Chi-restraints excluded: chain S residue 40 ILE Chi-restraints excluded: chain S residue 44 VAL Chi-restraints excluded: chain S residue 230 SER Chi-restraints excluded: chain T residue 40 ILE Chi-restraints excluded: chain T residue 44 VAL Chi-restraints excluded: chain T residue 230 SER Chi-restraints excluded: chain U residue 40 ILE Chi-restraints excluded: chain U residue 97 SER Chi-restraints excluded: chain U residue 230 SER Chi-restraints excluded: chain U residue 232 MET Chi-restraints excluded: chain V residue 40 ILE Chi-restraints excluded: chain V residue 232 MET Chi-restraints excluded: chain W residue 40 ILE Chi-restraints excluded: chain W residue 44 VAL Chi-restraints excluded: chain W residue 101 LYS Chi-restraints excluded: chain W residue 230 SER Chi-restraints excluded: chain W residue 232 MET Chi-restraints excluded: chain X residue 40 ILE Chi-restraints excluded: chain X residue 44 VAL Chi-restraints excluded: chain X residue 230 SER Chi-restraints excluded: chain X residue 232 MET Chi-restraints excluded: chain Y residue 30 LEU Chi-restraints excluded: chain Y residue 40 ILE Chi-restraints excluded: chain Y residue 230 SER Chi-restraints excluded: chain Z residue 40 ILE Chi-restraints excluded: chain Z residue 44 VAL Chi-restraints excluded: chain Z residue 232 MET Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1534 random chunks: chunk 1430 optimal weight: 4.9990 chunk 167 optimal weight: 20.0000 chunk 845 optimal weight: 5.9990 chunk 1083 optimal weight: 9.9990 chunk 839 optimal weight: 50.0000 chunk 1249 optimal weight: 9.9990 chunk 828 optimal weight: 10.0000 chunk 1478 optimal weight: 8.9990 chunk 925 optimal weight: 7.9990 chunk 901 optimal weight: 7.9990 chunk 682 optimal weight: 3.9990 overall best weight: 6.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: a 99 GLN a 178 GLN b 83 ASN ** b 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 178 GLN ** c 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 178 GLN c 183 ASN ** c 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 68 GLN ** d 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 178 GLN ** d 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 178 GLN ** f 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 178 GLN f 245 ASN g 83 ASN g 178 GLN g 245 ASN h 99 GLN h 178 GLN i 83 ASN ** i 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 178 GLN j 99 GLN ** j 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 178 GLN ** j 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 99 GLN k 178 GLN ** k 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 178 GLN l 183 ASN l 245 ASN m 178 GLN n 99 GLN n 178 GLN n 183 ASN o 83 ASN ** o 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 178 GLN ** p 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 178 GLN p 183 ASN ** p 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 68 GLN ** q 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 178 GLN ** q 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 178 GLN ** s 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 178 GLN s 245 ASN t 83 ASN t 99 GLN t 178 GLN ** u 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 178 GLN ** v 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 83 ASN ** w 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 178 GLN ** w 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 178 GLN y 99 GLN y 178 GLN y 183 ASN ** y 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** z 99 GLN z 178 GLN z 183 ASN z 245 ASN Total number of N/Q/H flips: 52 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8547 moved from start: 0.2369 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.054 122096 Z= 0.437 Angle : 0.710 10.605 165256 Z= 0.362 Chirality : 0.049 0.184 19318 Planarity : 0.005 0.052 21580 Dihedral : 14.581 175.874 20197 Min Nonbonded Distance : 2.172 Molprobity Statistics. All-atom Clashscore : 7.83 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.51 % Favored : 91.49 % Rotamer: Outliers : 4.51 % Allowed : 15.05 % Favored : 80.44 % 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: -0.28 (0.07), residues: 15366 helix: 1.68 (0.09), residues: 2808 sheet: 0.48 (0.07), residues: 4732 loop : -1.36 (0.07), residues: 7826 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.002 TRP T 24 HIS 0.004 0.002 HIS Q 162 PHE 0.031 0.002 PHE23 70 TYR 0.022 0.002 TYR j 210 ARG 0.003 0.000 ARG a 234 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30732 Ramachandran restraints generated. 15366 Oldfield, 0 Emsley, 15366 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30732 Ramachandran restraints generated. 15366 Oldfield, 0 Emsley, 15366 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1937 residues out of total 12818 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 578 poor density : 1359 time to evaluate : 9.741 Fit side-chains REVERT: a 160 LEU cc_start: 0.9053 (OUTLIER) cc_final: 0.8658 (pp) REVERT: a 252 LYS cc_start: 0.8964 (tttm) cc_final: 0.8662 (tptp) REVERT: b 81 LEU cc_start: 0.8832 (OUTLIER) cc_final: 0.8429 (pp) REVERT: b 160 LEU cc_start: 0.9079 (OUTLIER) cc_final: 0.8686 (pp) REVERT: b 361 LYS cc_start: 0.8546 (OUTLIER) cc_final: 0.8315 (tttp) REVERT: c 81 LEU cc_start: 0.8797 (OUTLIER) cc_final: 0.8357 (pp) REVERT: c 160 LEU cc_start: 0.9068 (OUTLIER) cc_final: 0.8761 (pp) REVERT: d 160 LEU cc_start: 0.8976 (OUTLIER) cc_final: 0.8610 (pp) REVERT: e 81 LEU cc_start: 0.8777 (OUTLIER) cc_final: 0.8389 (pp) REVERT: e 160 LEU cc_start: 0.9004 (OUTLIER) cc_final: 0.8659 (pp) REVERT: e 252 LYS cc_start: 0.8796 (ttmp) cc_final: 0.8506 (tttm) REVERT: f 80 GLN cc_start: 0.8057 (tt0) cc_final: 0.7831 (tt0) REVERT: f 81 LEU cc_start: 0.8779 (OUTLIER) cc_final: 0.8326 (pp) REVERT: f 160 LEU cc_start: 0.9021 (OUTLIER) cc_final: 0.8671 (pp) REVERT: f 174 GLU cc_start: 0.8399 (OUTLIER) cc_final: 0.7890 (mt-10) REVERT: f 245 ASN cc_start: 0.8357 (OUTLIER) cc_final: 0.8031 (p0) REVERT: f 252 LYS cc_start: 0.8806 (ttmp) cc_final: 0.8387 (tppp) REVERT: g 160 LEU cc_start: 0.9054 (OUTLIER) cc_final: 0.8681 (pp) REVERT: g 270 LEU cc_start: 0.9208 (OUTLIER) cc_final: 0.8970 (mp) REVERT: h 160 LEU cc_start: 0.9026 (OUTLIER) cc_final: 0.8661 (pp) REVERT: h 363 GLU cc_start: 0.8064 (pm20) cc_final: 0.7852 (pm20) REVERT: i 160 LEU cc_start: 0.9003 (OUTLIER) cc_final: 0.8635 (pp) REVERT: j 160 LEU cc_start: 0.9079 (OUTLIER) cc_final: 0.8712 (pp) REVERT: j 252 LYS cc_start: 0.9017 (OUTLIER) cc_final: 0.8673 (tptp) REVERT: k 160 LEU cc_start: 0.9069 (OUTLIER) cc_final: 0.8721 (pp) REVERT: l 160 LEU cc_start: 0.9026 (OUTLIER) cc_final: 0.8648 (pp) REVERT: l 252 LYS cc_start: 0.8982 (ttpt) cc_final: 0.8755 (tttp) REVERT: m 81 LEU cc_start: 0.8775 (OUTLIER) cc_final: 0.8421 (pp) REVERT: m 160 LEU cc_start: 0.8997 (OUTLIER) cc_final: 0.8647 (pp) REVERT: m 252 LYS cc_start: 0.8874 (ttmp) cc_final: 0.8569 (tttm) REVERT: n 160 LEU cc_start: 0.9052 (OUTLIER) cc_final: 0.8655 (pp) REVERT: o 81 LEU cc_start: 0.8857 (OUTLIER) cc_final: 0.8463 (pp) REVERT: o 160 LEU cc_start: 0.9091 (OUTLIER) cc_final: 0.8704 (pp) REVERT: o 361 LYS cc_start: 0.8544 (OUTLIER) cc_final: 0.8322 (tttp) REVERT: p 81 LEU cc_start: 0.8802 (OUTLIER) cc_final: 0.8362 (pp) REVERT: p 160 LEU cc_start: 0.9072 (OUTLIER) cc_final: 0.8767 (pp) REVERT: p 252 LYS cc_start: 0.8916 (OUTLIER) cc_final: 0.8604 (tptp) REVERT: q 160 LEU cc_start: 0.8977 (OUTLIER) cc_final: 0.8611 (pp) REVERT: r 81 LEU cc_start: 0.8768 (OUTLIER) cc_final: 0.8381 (pp) REVERT: r 160 LEU cc_start: 0.9001 (OUTLIER) cc_final: 0.8652 (pp) REVERT: r 252 LYS cc_start: 0.8799 (OUTLIER) cc_final: 0.8522 (tttm) REVERT: s 80 GLN cc_start: 0.8048 (tt0) cc_final: 0.7838 (tt0) REVERT: s 81 LEU cc_start: 0.8778 (OUTLIER) cc_final: 0.8325 (pp) REVERT: s 160 LEU cc_start: 0.9018 (OUTLIER) cc_final: 0.8668 (pp) REVERT: s 174 GLU cc_start: 0.8392 (OUTLIER) cc_final: 0.7915 (mt-10) REVERT: s 252 LYS cc_start: 0.8835 (ttmp) cc_final: 0.8391 (tppp) REVERT: t 160 LEU cc_start: 0.9054 (OUTLIER) cc_final: 0.8681 (pp) REVERT: t 270 LEU cc_start: 0.9210 (OUTLIER) cc_final: 0.8973 (mp) REVERT: u 160 LEU cc_start: 0.9029 (OUTLIER) cc_final: 0.8664 (pp) REVERT: u 363 GLU cc_start: 0.8038 (pm20) cc_final: 0.7818 (pm20) REVERT: v 160 LEU cc_start: 0.9003 (OUTLIER) cc_final: 0.8641 (pp) REVERT: w 160 LEU cc_start: 0.9069 (OUTLIER) cc_final: 0.8702 (pp) REVERT: x 160 LEU cc_start: 0.9071 (OUTLIER) cc_final: 0.8723 (pp) REVERT: x 245 ASN cc_start: 0.8403 (p0) cc_final: 0.8116 (p0) REVERT: y 160 LEU cc_start: 0.9028 (OUTLIER) cc_final: 0.8654 (pp) REVERT: y 252 LYS cc_start: 0.8759 (ttmp) cc_final: 0.8524 (tttm) REVERT: z 81 LEU cc_start: 0.8775 (OUTLIER) cc_final: 0.8422 (pp) REVERT: z 160 LEU cc_start: 0.9014 (OUTLIER) cc_final: 0.8689 (pp) REVERT: z 252 LYS cc_start: 0.8967 (ttpp) cc_final: 0.8712 (tttt) REVERT: z 363 GLU cc_start: 0.8074 (pm20) cc_final: 0.7858 (pm20) REVERT: 4 62 MET cc_start: 0.4307 (mtm) cc_final: 0.3994 (mmm) REVERT: 14 62 MET cc_start: 0.4572 (OUTLIER) cc_final: 0.4361 (mtm) REVERT: 17 62 MET cc_start: 0.4309 (mtm) cc_final: 0.3993 (mmm) REVERT: C 40 ILE cc_start: 0.8089 (OUTLIER) cc_final: 0.7764 (mm) REVERT: D 232 MET cc_start: 0.7270 (OUTLIER) cc_final: 0.6416 (mtm) REVERT: E 40 ILE cc_start: 0.7973 (OUTLIER) cc_final: 0.7695 (mm) REVERT: E 232 MET cc_start: 0.7015 (OUTLIER) cc_final: 0.5823 (mtm) REVERT: G 232 MET cc_start: 0.7015 (OUTLIER) cc_final: 0.5847 (mtm) REVERT: H 40 ILE cc_start: 0.8098 (OUTLIER) cc_final: 0.7856 (mm) REVERT: H 219 MET cc_start: 0.8549 (ttm) cc_final: 0.8230 (ttm) REVERT: I 232 MET cc_start: 0.7079 (OUTLIER) cc_final: 0.5935 (mtm) REVERT: J 40 ILE cc_start: 0.7926 (OUTLIER) cc_final: 0.7641 (mm) REVERT: J 101 LYS cc_start: 0.8402 (OUTLIER) cc_final: 0.8182 (ttpp) REVERT: J 232 MET cc_start: 0.7081 (OUTLIER) cc_final: 0.6174 (mtm) REVERT: K 232 MET cc_start: 0.7086 (OUTLIER) cc_final: 0.6592 (mtm) REVERT: M 36 THR cc_start: 0.8619 (m) cc_final: 0.8345 (p) REVERT: N 232 MET cc_start: 0.7169 (OUTLIER) cc_final: 0.6686 (mtm) REVERT: O 40 ILE cc_start: 0.8007 (OUTLIER) cc_final: 0.7676 (mm) REVERT: P 40 ILE cc_start: 0.8054 (OUTLIER) cc_final: 0.7719 (mm) REVERT: Q 232 MET cc_start: 0.7264 (OUTLIER) cc_final: 0.6412 (mtm) REVERT: R 40 ILE cc_start: 0.7975 (OUTLIER) cc_final: 0.7700 (mm) REVERT: R 232 MET cc_start: 0.7016 (OUTLIER) cc_final: 0.5825 (mtm) REVERT: T 232 MET cc_start: 0.7020 (OUTLIER) cc_final: 0.5854 (mtm) REVERT: U 40 ILE cc_start: 0.8099 (OUTLIER) cc_final: 0.7857 (mm) REVERT: U 219 MET cc_start: 0.8580 (ttm) cc_final: 0.8252 (ttm) REVERT: V 232 MET cc_start: 0.7071 (OUTLIER) cc_final: 0.5921 (mtm) REVERT: W 40 ILE cc_start: 0.7926 (OUTLIER) cc_final: 0.7641 (mm) REVERT: W 101 LYS cc_start: 0.8397 (OUTLIER) cc_final: 0.8175 (ttpp) REVERT: W 232 MET cc_start: 0.7113 (OUTLIER) cc_final: 0.6275 (mtm) REVERT: X 232 MET cc_start: 0.7061 (OUTLIER) cc_final: 0.6568 (mtm) outliers start: 578 outliers final: 342 residues processed: 1820 average time/residue: 1.7734 time to fit residues: 4582.5724 Evaluate side-chains 1757 residues out of total 12818 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 413 poor density : 1344 time to evaluate : 9.485 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 40 ILE Chi-restraints excluded: chain A residue 44 VAL Chi-restraints excluded: chain A residue 97 SER Chi-restraints excluded: chain A residue 230 SER Chi-restraints excluded: chain A residue 232 MET Chi-restraints excluded: chain a residue 26 THR Chi-restraints excluded: chain a residue 84 VAL Chi-restraints excluded: chain a residue 143 VAL Chi-restraints excluded: chain a residue 157 VAL Chi-restraints excluded: chain a residue 160 LEU Chi-restraints excluded: chain a residue 185 ILE Chi-restraints excluded: chain a residue 190 ASN Chi-restraints excluded: chain 1 residue 17 THR Chi-restraints excluded: chain b residue 20 GLU Chi-restraints excluded: chain b residue 26 THR Chi-restraints excluded: chain b residue 81 LEU Chi-restraints excluded: chain b residue 84 VAL Chi-restraints excluded: chain b residue 124 THR Chi-restraints excluded: chain b residue 143 VAL Chi-restraints excluded: chain b residue 157 VAL Chi-restraints excluded: chain b residue 160 LEU Chi-restraints excluded: chain b residue 185 ILE Chi-restraints excluded: chain b residue 190 ASN Chi-restraints excluded: chain b residue 275 VAL Chi-restraints excluded: chain b residue 361 LYS Chi-restraints excluded: chain c residue 26 THR Chi-restraints excluded: chain c residue 81 LEU Chi-restraints excluded: chain c residue 84 VAL Chi-restraints excluded: chain c residue 143 VAL Chi-restraints excluded: chain c residue 157 VAL Chi-restraints excluded: chain c residue 160 LEU Chi-restraints excluded: chain c residue 185 ILE Chi-restraints excluded: chain c residue 190 ASN Chi-restraints excluded: chain c residue 275 VAL Chi-restraints excluded: chain d residue 26 THR Chi-restraints excluded: chain d residue 81 LEU Chi-restraints excluded: chain d residue 124 THR Chi-restraints excluded: chain d residue 143 VAL Chi-restraints excluded: chain d residue 157 VAL Chi-restraints excluded: chain d residue 160 LEU Chi-restraints excluded: chain d residue 190 ASN Chi-restraints excluded: chain d residue 231 SER Chi-restraints excluded: chain d residue 275 VAL Chi-restraints excluded: chain d residue 362 LEU Chi-restraints excluded: chain e residue 26 THR Chi-restraints excluded: chain e residue 81 LEU Chi-restraints excluded: chain e residue 84 VAL Chi-restraints excluded: chain e residue 124 THR Chi-restraints excluded: chain e residue 143 VAL Chi-restraints excluded: chain e residue 160 LEU Chi-restraints excluded: chain e residue 185 ILE Chi-restraints excluded: chain e residue 190 ASN Chi-restraints excluded: chain e residue 231 SER Chi-restraints excluded: chain e residue 362 LEU Chi-restraints excluded: chain f residue 26 THR Chi-restraints excluded: chain f residue 81 LEU Chi-restraints excluded: chain f residue 84 VAL Chi-restraints excluded: chain f residue 124 THR Chi-restraints excluded: chain f residue 157 VAL Chi-restraints excluded: chain f residue 160 LEU Chi-restraints excluded: chain f residue 174 GLU Chi-restraints excluded: chain f residue 185 ILE Chi-restraints excluded: chain f residue 190 ASN Chi-restraints excluded: chain f residue 245 ASN Chi-restraints excluded: chain f residue 275 VAL Chi-restraints excluded: chain f residue 361 LYS Chi-restraints excluded: chain g residue 26 THR Chi-restraints excluded: chain g residue 84 VAL Chi-restraints excluded: chain g residue 124 THR Chi-restraints excluded: chain g residue 143 VAL Chi-restraints excluded: chain g residue 157 VAL Chi-restraints excluded: chain g residue 160 LEU Chi-restraints excluded: chain g residue 184 THR Chi-restraints excluded: chain g residue 185 ILE Chi-restraints excluded: chain g residue 190 ASN Chi-restraints excluded: chain g residue 231 SER Chi-restraints excluded: chain g residue 270 LEU Chi-restraints excluded: chain h residue 26 THR Chi-restraints excluded: chain h residue 84 VAL Chi-restraints excluded: chain h residue 124 THR Chi-restraints excluded: chain h residue 157 VAL Chi-restraints excluded: chain h residue 160 LEU Chi-restraints excluded: chain h residue 184 THR Chi-restraints excluded: chain h residue 185 ILE Chi-restraints excluded: chain h residue 190 ASN Chi-restraints excluded: chain h residue 231 SER Chi-restraints excluded: chain h residue 275 VAL Chi-restraints excluded: chain h residue 361 LYS Chi-restraints excluded: chain h residue 362 LEU Chi-restraints excluded: chain i residue 26 THR Chi-restraints excluded: chain i residue 84 VAL Chi-restraints excluded: chain i residue 143 VAL Chi-restraints excluded: chain i residue 157 VAL Chi-restraints excluded: chain i residue 160 LEU Chi-restraints excluded: chain i residue 185 ILE Chi-restraints excluded: chain i residue 190 ASN Chi-restraints excluded: chain i residue 231 SER Chi-restraints excluded: chain i residue 275 VAL Chi-restraints excluded: chain i residue 362 LEU Chi-restraints excluded: chain j residue 26 THR Chi-restraints excluded: chain j residue 84 VAL Chi-restraints excluded: chain j residue 157 VAL Chi-restraints excluded: chain j residue 160 LEU Chi-restraints excluded: chain j residue 185 ILE Chi-restraints excluded: chain j residue 190 ASN Chi-restraints excluded: chain j residue 252 LYS Chi-restraints excluded: chain j residue 275 VAL Chi-restraints excluded: chain j residue 362 LEU Chi-restraints excluded: chain k residue 25 LEU Chi-restraints excluded: chain k residue 26 THR Chi-restraints excluded: chain k residue 84 VAL Chi-restraints excluded: chain k residue 143 VAL Chi-restraints excluded: chain k residue 157 VAL Chi-restraints excluded: chain k residue 160 LEU Chi-restraints excluded: chain k residue 184 THR Chi-restraints excluded: chain k residue 185 ILE Chi-restraints excluded: chain k residue 190 ASN Chi-restraints excluded: chain k residue 275 VAL Chi-restraints excluded: chain k residue 361 LYS Chi-restraints excluded: chain l residue 26 THR Chi-restraints excluded: chain l residue 81 LEU Chi-restraints excluded: chain l residue 84 VAL Chi-restraints excluded: chain l residue 124 THR Chi-restraints excluded: chain l residue 143 VAL Chi-restraints excluded: chain l residue 157 VAL Chi-restraints excluded: chain l residue 160 LEU Chi-restraints excluded: chain l residue 185 ILE Chi-restraints excluded: chain l residue 190 ASN Chi-restraints excluded: chain l residue 231 SER Chi-restraints excluded: chain l residue 275 VAL Chi-restraints excluded: chain l residue 361 LYS Chi-restraints excluded: chain l residue 362 LEU Chi-restraints excluded: chain m residue 26 THR Chi-restraints excluded: chain m residue 81 LEU Chi-restraints excluded: chain m residue 143 VAL Chi-restraints excluded: chain m residue 157 VAL Chi-restraints excluded: chain m residue 160 LEU Chi-restraints excluded: chain m residue 185 ILE Chi-restraints excluded: chain m residue 190 ASN Chi-restraints excluded: chain m residue 270 LEU Chi-restraints excluded: chain m residue 275 VAL Chi-restraints excluded: chain n residue 26 THR Chi-restraints excluded: chain n residue 84 VAL Chi-restraints excluded: chain n residue 143 VAL Chi-restraints excluded: chain n residue 157 VAL Chi-restraints excluded: chain n residue 160 LEU Chi-restraints excluded: chain n residue 184 THR Chi-restraints excluded: chain n residue 185 ILE Chi-restraints excluded: chain n residue 190 ASN Chi-restraints excluded: chain o residue 26 THR Chi-restraints excluded: chain o residue 81 LEU Chi-restraints excluded: chain o residue 84 VAL Chi-restraints excluded: chain o residue 124 THR Chi-restraints excluded: chain o residue 143 VAL Chi-restraints excluded: chain o residue 157 VAL Chi-restraints excluded: chain o residue 160 LEU Chi-restraints excluded: chain o residue 185 ILE Chi-restraints excluded: chain o residue 190 ASN Chi-restraints excluded: chain o residue 275 VAL Chi-restraints excluded: chain o residue 361 LYS Chi-restraints excluded: chain p residue 26 THR Chi-restraints excluded: chain p residue 81 LEU Chi-restraints excluded: chain p residue 84 VAL Chi-restraints excluded: chain p residue 143 VAL Chi-restraints excluded: chain p residue 157 VAL Chi-restraints excluded: chain p residue 160 LEU Chi-restraints excluded: chain p residue 184 THR Chi-restraints excluded: chain p residue 185 ILE Chi-restraints excluded: chain p residue 190 ASN Chi-restraints excluded: chain p residue 252 LYS Chi-restraints excluded: chain p residue 275 VAL Chi-restraints excluded: chain q residue 26 THR Chi-restraints excluded: chain q residue 81 LEU Chi-restraints excluded: chain q residue 124 THR Chi-restraints excluded: chain q residue 143 VAL Chi-restraints excluded: chain q residue 157 VAL Chi-restraints excluded: chain q residue 160 LEU Chi-restraints excluded: chain q residue 190 ASN Chi-restraints excluded: chain q residue 231 SER Chi-restraints excluded: chain q residue 275 VAL Chi-restraints excluded: chain q residue 362 LEU Chi-restraints excluded: chain r residue 26 THR Chi-restraints excluded: chain r residue 81 LEU Chi-restraints excluded: chain r residue 84 VAL Chi-restraints excluded: chain r residue 143 VAL Chi-restraints excluded: chain r residue 157 VAL Chi-restraints excluded: chain r residue 160 LEU Chi-restraints excluded: chain r residue 185 ILE Chi-restraints excluded: chain r residue 190 ASN Chi-restraints excluded: chain r residue 231 SER Chi-restraints excluded: chain r residue 252 LYS Chi-restraints excluded: chain s residue 26 THR Chi-restraints excluded: chain s residue 81 LEU Chi-restraints excluded: chain s residue 84 VAL Chi-restraints excluded: chain s residue 124 THR Chi-restraints excluded: chain s residue 157 VAL Chi-restraints excluded: chain s residue 160 LEU Chi-restraints excluded: chain s residue 174 GLU Chi-restraints excluded: chain s residue 185 ILE Chi-restraints excluded: chain s residue 190 ASN Chi-restraints excluded: chain s residue 275 VAL Chi-restraints excluded: chain s residue 361 LYS Chi-restraints excluded: chain t residue 26 THR Chi-restraints excluded: chain t residue 84 VAL Chi-restraints excluded: chain t residue 124 THR Chi-restraints excluded: chain t residue 143 VAL Chi-restraints excluded: chain t residue 157 VAL Chi-restraints excluded: chain t residue 160 LEU Chi-restraints excluded: chain t residue 185 ILE Chi-restraints excluded: chain t residue 190 ASN Chi-restraints excluded: chain t residue 231 SER Chi-restraints excluded: chain t residue 270 LEU Chi-restraints excluded: chain u residue 26 THR Chi-restraints excluded: chain u residue 84 VAL Chi-restraints excluded: chain u residue 157 VAL Chi-restraints excluded: chain u residue 160 LEU Chi-restraints excluded: chain u residue 184 THR Chi-restraints excluded: chain u residue 185 ILE Chi-restraints excluded: chain u residue 190 ASN Chi-restraints excluded: chain u residue 231 SER Chi-restraints excluded: chain u residue 275 VAL Chi-restraints excluded: chain u residue 361 LYS Chi-restraints excluded: chain u residue 362 LEU Chi-restraints excluded: chain v residue 26 THR Chi-restraints excluded: chain v residue 84 VAL Chi-restraints excluded: chain v residue 143 VAL Chi-restraints excluded: chain v residue 157 VAL Chi-restraints excluded: chain v residue 160 LEU Chi-restraints excluded: chain v residue 184 THR Chi-restraints excluded: chain v residue 185 ILE Chi-restraints excluded: chain v residue 190 ASN Chi-restraints excluded: chain v residue 231 SER Chi-restraints excluded: chain v residue 275 VAL Chi-restraints excluded: chain v residue 362 LEU Chi-restraints excluded: chain w residue 26 THR Chi-restraints excluded: chain w residue 84 VAL Chi-restraints excluded: chain w residue 157 VAL Chi-restraints excluded: chain w residue 160 LEU Chi-restraints excluded: chain w residue 185 ILE Chi-restraints excluded: chain w residue 190 ASN Chi-restraints excluded: chain w residue 275 VAL Chi-restraints excluded: chain w residue 362 LEU Chi-restraints excluded: chain x residue 25 LEU Chi-restraints excluded: chain x residue 26 THR Chi-restraints excluded: chain x residue 84 VAL Chi-restraints excluded: chain x residue 143 VAL Chi-restraints excluded: chain x residue 157 VAL Chi-restraints excluded: chain x residue 160 LEU Chi-restraints excluded: chain x residue 184 THR Chi-restraints excluded: chain x residue 185 ILE Chi-restraints excluded: chain x residue 190 ASN Chi-restraints excluded: chain x residue 275 VAL Chi-restraints excluded: chain x residue 361 LYS Chi-restraints excluded: chain y residue 26 THR Chi-restraints excluded: chain y residue 84 VAL Chi-restraints excluded: chain y residue 124 THR Chi-restraints excluded: chain y residue 143 VAL Chi-restraints excluded: chain y residue 160 LEU Chi-restraints excluded: chain y residue 185 ILE Chi-restraints excluded: chain y residue 190 ASN Chi-restraints excluded: chain y residue 231 SER Chi-restraints excluded: chain y residue 275 VAL Chi-restraints excluded: chain y residue 361 LYS Chi-restraints excluded: chain z residue 26 THR Chi-restraints excluded: chain z residue 81 LEU Chi-restraints excluded: chain z residue 143 VAL Chi-restraints excluded: chain z residue 157 VAL Chi-restraints excluded: chain z residue 160 LEU Chi-restraints excluded: chain z residue 190 ASN Chi-restraints excluded: chain z residue 270 LEU Chi-restraints excluded: chain z residue 275 VAL Chi-restraints excluded: chain 2 residue 17 THR Chi-restraints excluded: chain 2 residue 40 LEU Chi-restraints excluded: chain 3 residue 17 THR Chi-restraints excluded: chain 4 residue 17 THR Chi-restraints excluded: chain 5 residue 17 THR Chi-restraints excluded: chain 6 residue 17 THR Chi-restraints excluded: chain 7 residue 17 THR Chi-restraints excluded: chain 7 residue 40 LEU Chi-restraints excluded: chain 8 residue 17 THR Chi-restraints excluded: chain 8 residue 40 LEU Chi-restraints excluded: chain 9 residue 17 THR Chi-restraints excluded: chain 9 residue 40 LEU Chi-restraints excluded: chain 10 residue 17 THR Chi-restraints excluded: chain 10 residue 70 PHE Chi-restraints excluded: chain 11 residue 17 THR Chi-restraints excluded: chain 12 residue 17 THR Chi-restraints excluded: chain 13 residue 17 THR Chi-restraints excluded: chain 13 residue 40 LEU Chi-restraints excluded: chain 13 residue 41 PHE Chi-restraints excluded: chain 14 residue 17 THR Chi-restraints excluded: chain 14 residue 40 LEU Chi-restraints excluded: chain 14 residue 62 MET Chi-restraints excluded: chain 15 residue 17 THR Chi-restraints excluded: chain 15 residue 40 LEU Chi-restraints excluded: chain 16 residue 17 THR Chi-restraints excluded: chain 17 residue 17 THR Chi-restraints excluded: chain 18 residue 17 THR Chi-restraints excluded: chain 19 residue 17 THR Chi-restraints excluded: chain 20 residue 17 THR Chi-restraints excluded: chain 20 residue 40 LEU Chi-restraints excluded: chain 20 residue 41 PHE Chi-restraints excluded: chain 21 residue 17 THR Chi-restraints excluded: chain 21 residue 40 LEU Chi-restraints excluded: chain 22 residue 17 THR Chi-restraints excluded: chain 22 residue 40 LEU Chi-restraints excluded: chain 23 residue 17 THR Chi-restraints excluded: chain 23 residue 70 PHE Chi-restraints excluded: chain 24 residue 17 THR Chi-restraints excluded: chain 25 residue 17 THR Chi-restraints excluded: chain 26 residue 17 THR Chi-restraints excluded: chain 26 residue 40 LEU Chi-restraints excluded: chain 26 residue 41 PHE Chi-restraints excluded: chain B residue 40 ILE Chi-restraints excluded: chain B residue 44 VAL Chi-restraints excluded: chain B residue 230 SER Chi-restraints excluded: chain C residue 40 ILE Chi-restraints excluded: chain C residue 44 VAL Chi-restraints excluded: chain C residue 230 SER Chi-restraints excluded: chain D residue 40 ILE Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain D residue 97 SER Chi-restraints excluded: chain D residue 230 SER Chi-restraints excluded: chain D residue 232 MET Chi-restraints excluded: chain E residue 40 ILE Chi-restraints excluded: chain E residue 44 VAL Chi-restraints excluded: chain E residue 97 SER Chi-restraints excluded: chain E residue 230 SER Chi-restraints excluded: chain E residue 232 MET Chi-restraints excluded: chain F residue 40 ILE Chi-restraints excluded: chain F residue 97 SER Chi-restraints excluded: chain F residue 179 ARG Chi-restraints excluded: chain F residue 230 SER Chi-restraints excluded: chain G residue 40 ILE Chi-restraints excluded: chain G residue 44 VAL Chi-restraints excluded: chain G residue 97 SER Chi-restraints excluded: chain G residue 230 SER Chi-restraints excluded: chain G residue 232 MET Chi-restraints excluded: chain H residue 40 ILE Chi-restraints excluded: chain H residue 97 SER Chi-restraints excluded: chain H residue 230 SER Chi-restraints excluded: chain I residue 40 ILE Chi-restraints excluded: chain I residue 230 SER Chi-restraints excluded: chain I residue 232 MET Chi-restraints excluded: chain J residue 40 ILE Chi-restraints excluded: chain J residue 44 VAL Chi-restraints excluded: chain J residue 101 LYS Chi-restraints excluded: chain J residue 230 SER Chi-restraints excluded: chain J residue 232 MET Chi-restraints excluded: chain K residue 40 ILE Chi-restraints excluded: chain K residue 44 VAL Chi-restraints excluded: chain K residue 230 SER Chi-restraints excluded: chain K residue 232 MET Chi-restraints excluded: chain L residue 30 LEU Chi-restraints excluded: chain L residue 40 ILE Chi-restraints excluded: chain L residue 230 SER Chi-restraints excluded: chain M residue 40 ILE Chi-restraints excluded: chain M residue 44 VAL Chi-restraints excluded: chain M residue 97 SER Chi-restraints excluded: chain M residue 230 SER Chi-restraints excluded: chain N residue 40 ILE Chi-restraints excluded: chain N residue 44 VAL Chi-restraints excluded: chain N residue 97 SER Chi-restraints excluded: chain N residue 230 SER Chi-restraints excluded: chain N residue 232 MET Chi-restraints excluded: chain O residue 36 THR Chi-restraints excluded: chain O residue 40 ILE Chi-restraints excluded: chain O residue 44 VAL Chi-restraints excluded: chain O residue 230 SER Chi-restraints excluded: chain P residue 40 ILE Chi-restraints excluded: chain P residue 44 VAL Chi-restraints excluded: chain P residue 230 SER Chi-restraints excluded: chain Q residue 40 ILE Chi-restraints excluded: chain Q residue 44 VAL Chi-restraints excluded: chain Q residue 230 SER Chi-restraints excluded: chain Q residue 232 MET Chi-restraints excluded: chain R residue 40 ILE Chi-restraints excluded: chain R residue 44 VAL Chi-restraints excluded: chain R residue 97 SER Chi-restraints excluded: chain R residue 230 SER Chi-restraints excluded: chain R residue 232 MET Chi-restraints excluded: chain S residue 40 ILE Chi-restraints excluded: chain S residue 44 VAL Chi-restraints excluded: chain S residue 97 SER Chi-restraints excluded: chain S residue 230 SER Chi-restraints excluded: chain T residue 40 ILE Chi-restraints excluded: chain T residue 44 VAL Chi-restraints excluded: chain T residue 230 SER Chi-restraints excluded: chain T residue 232 MET Chi-restraints excluded: chain U residue 40 ILE Chi-restraints excluded: chain U residue 97 SER Chi-restraints excluded: chain U residue 230 SER Chi-restraints excluded: chain V residue 40 ILE Chi-restraints excluded: chain V residue 97 SER Chi-restraints excluded: chain V residue 230 SER Chi-restraints excluded: chain V residue 232 MET Chi-restraints excluded: chain W residue 40 ILE Chi-restraints excluded: chain W residue 44 VAL Chi-restraints excluded: chain W residue 101 LYS Chi-restraints excluded: chain W residue 230 SER Chi-restraints excluded: chain W residue 232 MET Chi-restraints excluded: chain X residue 40 ILE Chi-restraints excluded: chain X residue 44 VAL Chi-restraints excluded: chain X residue 230 SER Chi-restraints excluded: chain X residue 232 MET Chi-restraints excluded: chain Y residue 30 LEU Chi-restraints excluded: chain Y residue 40 ILE Chi-restraints excluded: chain Y residue 99 ASP Chi-restraints excluded: chain Y residue 230 SER Chi-restraints excluded: chain Z residue 40 ILE Chi-restraints excluded: chain Z residue 44 VAL Chi-restraints excluded: chain Z residue 97 SER Chi-restraints excluded: chain Z residue 230 SER Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1534 random chunks: chunk 914 optimal weight: 30.0000 chunk 590 optimal weight: 6.9990 chunk 883 optimal weight: 8.9990 chunk 445 optimal weight: 6.9990 chunk 290 optimal weight: 9.9990 chunk 286 optimal weight: 8.9990 chunk 939 optimal weight: 30.0000 chunk 1007 optimal weight: 6.9990 chunk 730 optimal weight: 5.9990 chunk 137 optimal weight: 3.9990 chunk 1162 optimal weight: 5.9990 overall best weight: 5.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: a 99 GLN a 178 GLN a 183 ASN a 245 ASN b 83 ASN b 99 GLN b 178 GLN ** c 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 178 GLN d 68 GLN ** d 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 178 GLN ** d 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 178 GLN e 245 ASN ** f 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 178 GLN g 83 ASN g 178 GLN h 178 GLN ** i 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 245 ASN j 83 ASN j 99 GLN ** j 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 178 GLN k 99 GLN k 178 GLN l 178 GLN m 178 GLN m 245 ASN ** m 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 99 GLN n 178 GLN o 83 ASN ** o 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 178 GLN ** o 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 178 GLN ** p 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 68 GLN ** q 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 178 GLN ** q 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 178 GLN r 245 ASN s 83 ASN ** s 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 178 GLN t 83 ASN t 178 GLN ** u 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 178 GLN ** v 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 83 ASN ** w 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 178 GLN w 245 ASN ** w 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 178 GLN y 178 GLN ** y 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** z 99 GLN z 178 GLN Total number of N/Q/H flips: 46 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8544 moved from start: 0.2409 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.056 122096 Z= 0.425 Angle : 0.701 10.887 165256 Z= 0.358 Chirality : 0.049 0.174 19318 Planarity : 0.005 0.053 21580 Dihedral : 14.419 159.990 20197 Min Nonbonded Distance : 2.161 Molprobity Statistics. All-atom Clashscore : 7.83 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.63 % Favored : 91.37 % Rotamer: Outliers : 4.38 % Allowed : 15.29 % Favored : 80.33 % 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: -0.32 (0.07), residues: 15366 helix: 1.66 (0.09), residues: 2808 sheet: 0.40 (0.08), residues: 4602 loop : -1.32 (0.07), residues: 7956 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.002 TRP G 24 HIS 0.004 0.002 HIS D 162 PHE 0.031 0.002 PHE10 70 TYR 0.022 0.002 TYR j 210 ARG 0.003 0.000 ARG l 32 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30732 Ramachandran restraints generated. 15366 Oldfield, 0 Emsley, 15366 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30732 Ramachandran restraints generated. 15366 Oldfield, 0 Emsley, 15366 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1904 residues out of total 12818 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 561 poor density : 1343 time to evaluate : 9.603 Fit side-chains revert: symmetry clash REVERT: a 160 LEU cc_start: 0.9058 (OUTLIER) cc_final: 0.8633 (pp) REVERT: a 252 LYS cc_start: 0.8958 (tttm) cc_final: 0.8716 (tptp) REVERT: b 81 LEU cc_start: 0.8829 (OUTLIER) cc_final: 0.8424 (pp) REVERT: b 160 LEU cc_start: 0.9082 (OUTLIER) cc_final: 0.8688 (pp) REVERT: b 252 LYS cc_start: 0.8939 (tptp) cc_final: 0.8673 (tptp) REVERT: c 81 LEU cc_start: 0.8806 (OUTLIER) cc_final: 0.8358 (pp) REVERT: c 160 LEU cc_start: 0.9059 (OUTLIER) cc_final: 0.8753 (pp) REVERT: d 160 LEU cc_start: 0.8984 (OUTLIER) cc_final: 0.8618 (pp) REVERT: e 81 LEU cc_start: 0.8771 (OUTLIER) cc_final: 0.8358 (pp) REVERT: e 160 LEU cc_start: 0.9003 (OUTLIER) cc_final: 0.8658 (pp) REVERT: e 245 ASN cc_start: 0.8298 (OUTLIER) cc_final: 0.8085 (p0) REVERT: e 252 LYS cc_start: 0.8799 (ttmp) cc_final: 0.8507 (tttm) REVERT: f 80 GLN cc_start: 0.8049 (tt0) cc_final: 0.7838 (tt0) REVERT: f 81 LEU cc_start: 0.8783 (OUTLIER) cc_final: 0.8332 (pp) REVERT: f 160 LEU cc_start: 0.9028 (OUTLIER) cc_final: 0.8681 (pp) REVERT: f 174 GLU cc_start: 0.8394 (OUTLIER) cc_final: 0.7925 (mt-10) REVERT: f 252 LYS cc_start: 0.8803 (ttmp) cc_final: 0.8373 (tppp) REVERT: g 160 LEU cc_start: 0.9050 (OUTLIER) cc_final: 0.8674 (pp) REVERT: g 270 LEU cc_start: 0.9191 (OUTLIER) cc_final: 0.8943 (mp) REVERT: h 160 LEU cc_start: 0.9016 (OUTLIER) cc_final: 0.8655 (pp) REVERT: h 363 GLU cc_start: 0.7971 (pm20) cc_final: 0.7726 (pm20) REVERT: i 160 LEU cc_start: 0.9011 (OUTLIER) cc_final: 0.8647 (pp) REVERT: j 160 LEU cc_start: 0.9079 (OUTLIER) cc_final: 0.8720 (pp) REVERT: j 252 LYS cc_start: 0.9025 (OUTLIER) cc_final: 0.8727 (tptp) REVERT: j 363 GLU cc_start: 0.7976 (pm20) cc_final: 0.7746 (pm20) REVERT: k 160 LEU cc_start: 0.9045 (OUTLIER) cc_final: 0.8669 (pp) REVERT: k 252 LYS cc_start: 0.8989 (tptp) cc_final: 0.8768 (tptp) REVERT: l 160 LEU cc_start: 0.9036 (OUTLIER) cc_final: 0.8627 (pp) REVERT: l 252 LYS cc_start: 0.8981 (ttpt) cc_final: 0.8754 (tttp) REVERT: m 160 LEU cc_start: 0.8999 (OUTLIER) cc_final: 0.8651 (pp) REVERT: m 252 LYS cc_start: 0.8864 (ttmp) cc_final: 0.8572 (tttt) REVERT: n 160 LEU cc_start: 0.9055 (OUTLIER) cc_final: 0.8658 (pp) REVERT: n 252 LYS cc_start: 0.8897 (tptp) cc_final: 0.8665 (tptp) REVERT: o 81 LEU cc_start: 0.8831 (OUTLIER) cc_final: 0.8434 (pp) REVERT: o 160 LEU cc_start: 0.9090 (OUTLIER) cc_final: 0.8704 (pp) REVERT: o 252 LYS cc_start: 0.8901 (tptp) cc_final: 0.8613 (tptp) REVERT: o 363 GLU cc_start: 0.8024 (pm20) cc_final: 0.7784 (pm20) REVERT: p 81 LEU cc_start: 0.8808 (OUTLIER) cc_final: 0.8364 (pp) REVERT: p 160 LEU cc_start: 0.9063 (OUTLIER) cc_final: 0.8730 (pp) REVERT: p 252 LYS cc_start: 0.8927 (OUTLIER) cc_final: 0.8616 (tptp) REVERT: q 160 LEU cc_start: 0.8983 (OUTLIER) cc_final: 0.8619 (pp) REVERT: r 81 LEU cc_start: 0.8761 (OUTLIER) cc_final: 0.8346 (pp) REVERT: r 160 LEU cc_start: 0.9003 (OUTLIER) cc_final: 0.8656 (pp) REVERT: r 252 LYS cc_start: 0.8788 (OUTLIER) cc_final: 0.8513 (tttm) REVERT: s 81 LEU cc_start: 0.8782 (OUTLIER) cc_final: 0.8332 (pp) REVERT: s 160 LEU cc_start: 0.9030 (OUTLIER) cc_final: 0.8682 (pp) REVERT: s 174 GLU cc_start: 0.8390 (OUTLIER) cc_final: 0.7919 (mt-10) REVERT: s 252 LYS cc_start: 0.8831 (ttmp) cc_final: 0.8395 (tppp) REVERT: t 160 LEU cc_start: 0.9050 (OUTLIER) cc_final: 0.8675 (pp) REVERT: t 252 LYS cc_start: 0.8928 (tppt) cc_final: 0.8616 (tttt) REVERT: t 270 LEU cc_start: 0.9191 (OUTLIER) cc_final: 0.8941 (mp) REVERT: u 160 LEU cc_start: 0.9021 (OUTLIER) cc_final: 0.8660 (pp) REVERT: u 252 LYS cc_start: 0.8886 (tttm) cc_final: 0.8685 (tptm) REVERT: u 363 GLU cc_start: 0.7980 (pm20) cc_final: 0.7730 (pm20) REVERT: v 160 LEU cc_start: 0.8996 (OUTLIER) cc_final: 0.8638 (pp) REVERT: w 160 LEU cc_start: 0.9078 (OUTLIER) cc_final: 0.8718 (pp) REVERT: w 252 LYS cc_start: 0.9014 (OUTLIER) cc_final: 0.8733 (tptp) REVERT: x 160 LEU cc_start: 0.9068 (OUTLIER) cc_final: 0.8723 (pp) REVERT: x 245 ASN cc_start: 0.8463 (p0) cc_final: 0.8171 (p0) REVERT: y 160 LEU cc_start: 0.9038 (OUTLIER) cc_final: 0.8631 (pp) REVERT: y 252 LYS cc_start: 0.8787 (ttmp) cc_final: 0.8543 (tttm) REVERT: z 160 LEU cc_start: 0.9004 (OUTLIER) cc_final: 0.8658 (pp) REVERT: 4 62 MET cc_start: 0.4283 (mtm) cc_final: 0.3994 (mmm) REVERT: 12 62 MET cc_start: 0.4248 (mtm) cc_final: 0.3963 (mmm) REVERT: 14 62 MET cc_start: 0.4477 (OUTLIER) cc_final: 0.4267 (mtm) REVERT: 17 62 MET cc_start: 0.4277 (mtm) cc_final: 0.3981 (mmm) REVERT: B 40 ILE cc_start: 0.7983 (OUTLIER) cc_final: 0.7638 (mm) REVERT: C 40 ILE cc_start: 0.8040 (OUTLIER) cc_final: 0.7702 (mm) REVERT: D 232 MET cc_start: 0.7265 (OUTLIER) cc_final: 0.6450 (mtm) REVERT: E 40 ILE cc_start: 0.7942 (OUTLIER) cc_final: 0.7686 (mm) REVERT: E 232 MET cc_start: 0.7006 (OUTLIER) cc_final: 0.5820 (mtm) REVERT: G 232 MET cc_start: 0.7042 (OUTLIER) cc_final: 0.5872 (mtm) REVERT: H 40 ILE cc_start: 0.8087 (OUTLIER) cc_final: 0.7836 (mm) REVERT: H 232 MET cc_start: 0.7099 (OUTLIER) cc_final: 0.5930 (mtm) REVERT: I 232 MET cc_start: 0.7077 (OUTLIER) cc_final: 0.5985 (mtm) REVERT: J 40 ILE cc_start: 0.7904 (OUTLIER) cc_final: 0.7701 (mm) REVERT: J 101 LYS cc_start: 0.8388 (OUTLIER) cc_final: 0.8176 (ttpp) REVERT: J 232 MET cc_start: 0.7066 (OUTLIER) cc_final: 0.6241 (mtm) REVERT: K 232 MET cc_start: 0.7046 (OUTLIER) cc_final: 0.6586 (mtm) REVERT: L 40 ILE cc_start: 0.8083 (OUTLIER) cc_final: 0.7743 (mm) REVERT: M 36 THR cc_start: 0.8605 (m) cc_final: 0.8329 (p) REVERT: N 232 MET cc_start: 0.7161 (OUTLIER) cc_final: 0.6726 (mtm) REVERT: O 40 ILE cc_start: 0.7987 (OUTLIER) cc_final: 0.7773 (mm) REVERT: Q 232 MET cc_start: 0.7265 (OUTLIER) cc_final: 0.6452 (mtm) REVERT: R 40 ILE cc_start: 0.7946 (OUTLIER) cc_final: 0.7681 (mm) REVERT: R 232 MET cc_start: 0.7009 (OUTLIER) cc_final: 0.5823 (mtm) REVERT: T 232 MET cc_start: 0.7042 (OUTLIER) cc_final: 0.5876 (mtm) REVERT: U 40 ILE cc_start: 0.8086 (OUTLIER) cc_final: 0.7838 (mm) REVERT: U 232 MET cc_start: 0.7099 (OUTLIER) cc_final: 0.5929 (mtm) REVERT: V 232 MET cc_start: 0.7073 (OUTLIER) cc_final: 0.5979 (mtm) REVERT: W 40 ILE cc_start: 0.7906 (OUTLIER) cc_final: 0.7701 (mm) REVERT: W 101 LYS cc_start: 0.8392 (OUTLIER) cc_final: 0.8181 (ttpp) REVERT: W 232 MET cc_start: 0.7102 (OUTLIER) cc_final: 0.6291 (mtm) REVERT: X 232 MET cc_start: 0.7079 (OUTLIER) cc_final: 0.6619 (mtm) REVERT: Y 40 ILE cc_start: 0.8089 (OUTLIER) cc_final: 0.7762 (mm) outliers start: 561 outliers final: 372 residues processed: 1805 average time/residue: 1.7814 time to fit residues: 4552.8460 Evaluate side-chains 1774 residues out of total 12818 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 444 poor density : 1330 time to evaluate : 8.623 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 40 ILE Chi-restraints excluded: chain A residue 44 VAL Chi-restraints excluded: chain A residue 97 SER Chi-restraints excluded: chain A residue 230 SER Chi-restraints excluded: chain A residue 232 MET Chi-restraints excluded: chain a residue 20 GLU Chi-restraints excluded: chain a residue 26 THR Chi-restraints excluded: chain a residue 84 VAL Chi-restraints excluded: chain a residue 124 THR Chi-restraints excluded: chain a residue 143 VAL Chi-restraints excluded: chain a residue 157 VAL Chi-restraints excluded: chain a residue 160 LEU Chi-restraints excluded: chain a residue 185 ILE Chi-restraints excluded: chain a residue 190 ASN Chi-restraints excluded: chain 1 residue 17 THR Chi-restraints excluded: chain b residue 20 GLU Chi-restraints excluded: chain b residue 26 THR Chi-restraints excluded: chain b residue 81 LEU Chi-restraints excluded: chain b residue 84 VAL Chi-restraints excluded: chain b residue 124 THR Chi-restraints excluded: chain b residue 143 VAL Chi-restraints excluded: chain b residue 157 VAL Chi-restraints excluded: chain b residue 160 LEU Chi-restraints excluded: chain b residue 185 ILE Chi-restraints excluded: chain b residue 190 ASN Chi-restraints excluded: chain b residue 275 VAL Chi-restraints excluded: chain c residue 26 THR Chi-restraints excluded: chain c residue 81 LEU Chi-restraints excluded: chain c residue 84 VAL Chi-restraints excluded: chain c residue 124 THR Chi-restraints excluded: chain c residue 143 VAL Chi-restraints excluded: chain c residue 157 VAL Chi-restraints excluded: chain c residue 160 LEU Chi-restraints excluded: chain c residue 185 ILE Chi-restraints excluded: chain c residue 190 ASN Chi-restraints excluded: chain c residue 275 VAL Chi-restraints excluded: chain d residue 26 THR Chi-restraints excluded: chain d residue 124 THR Chi-restraints excluded: chain d residue 143 VAL Chi-restraints excluded: chain d residue 157 VAL Chi-restraints excluded: chain d residue 160 LEU Chi-restraints excluded: chain d residue 184 THR Chi-restraints excluded: chain d residue 185 ILE Chi-restraints excluded: chain d residue 190 ASN Chi-restraints excluded: chain d residue 231 SER Chi-restraints excluded: chain d residue 275 VAL Chi-restraints excluded: chain d residue 362 LEU Chi-restraints excluded: chain e residue 26 THR Chi-restraints excluded: chain e residue 81 LEU Chi-restraints excluded: chain e residue 84 VAL Chi-restraints excluded: chain e residue 124 THR Chi-restraints excluded: chain e residue 143 VAL Chi-restraints excluded: chain e residue 157 VAL Chi-restraints excluded: chain e residue 160 LEU Chi-restraints excluded: chain e residue 185 ILE Chi-restraints excluded: chain e residue 190 ASN Chi-restraints excluded: chain e residue 231 SER Chi-restraints excluded: chain e residue 245 ASN Chi-restraints excluded: chain e residue 362 LEU Chi-restraints excluded: chain f residue 26 THR Chi-restraints excluded: chain f residue 81 LEU Chi-restraints excluded: chain f residue 84 VAL Chi-restraints excluded: chain f residue 124 THR Chi-restraints excluded: chain f residue 157 VAL Chi-restraints excluded: chain f residue 160 LEU Chi-restraints excluded: chain f residue 174 GLU Chi-restraints excluded: chain f residue 185 ILE Chi-restraints excluded: chain f residue 190 ASN Chi-restraints excluded: chain f residue 275 VAL Chi-restraints excluded: chain f residue 361 LYS Chi-restraints excluded: chain g residue 26 THR Chi-restraints excluded: chain g residue 84 VAL Chi-restraints excluded: chain g residue 124 THR Chi-restraints excluded: chain g residue 143 VAL Chi-restraints excluded: chain g residue 157 VAL Chi-restraints excluded: chain g residue 160 LEU Chi-restraints excluded: chain g residue 184 THR Chi-restraints excluded: chain g residue 185 ILE Chi-restraints excluded: chain g residue 190 ASN Chi-restraints excluded: chain g residue 231 SER Chi-restraints excluded: chain g residue 270 LEU Chi-restraints excluded: chain h residue 26 THR Chi-restraints excluded: chain h residue 84 VAL Chi-restraints excluded: chain h residue 99 GLN Chi-restraints excluded: chain h residue 157 VAL Chi-restraints excluded: chain h residue 160 LEU Chi-restraints excluded: chain h residue 184 THR Chi-restraints excluded: chain h residue 185 ILE Chi-restraints excluded: chain h residue 190 ASN Chi-restraints excluded: chain h residue 231 SER Chi-restraints excluded: chain h residue 275 VAL Chi-restraints excluded: chain h residue 361 LYS Chi-restraints excluded: chain h residue 362 LEU Chi-restraints excluded: chain i residue 26 THR Chi-restraints excluded: chain i residue 84 VAL Chi-restraints excluded: chain i residue 143 VAL Chi-restraints excluded: chain i residue 157 VAL Chi-restraints excluded: chain i residue 160 LEU Chi-restraints excluded: chain i residue 185 ILE Chi-restraints excluded: chain i residue 190 ASN Chi-restraints excluded: chain i residue 231 SER Chi-restraints excluded: chain i residue 275 VAL Chi-restraints excluded: chain i residue 362 LEU Chi-restraints excluded: chain j residue 26 THR Chi-restraints excluded: chain j residue 84 VAL Chi-restraints excluded: chain j residue 124 THR Chi-restraints excluded: chain j residue 157 VAL Chi-restraints excluded: chain j residue 160 LEU Chi-restraints excluded: chain j residue 184 THR Chi-restraints excluded: chain j residue 185 ILE Chi-restraints excluded: chain j residue 190 ASN Chi-restraints excluded: chain j residue 252 LYS Chi-restraints excluded: chain j residue 275 VAL Chi-restraints excluded: chain j residue 362 LEU Chi-restraints excluded: chain k residue 25 LEU Chi-restraints excluded: chain k residue 26 THR Chi-restraints excluded: chain k residue 84 VAL Chi-restraints excluded: chain k residue 124 THR Chi-restraints excluded: chain k residue 143 VAL Chi-restraints excluded: chain k residue 157 VAL Chi-restraints excluded: chain k residue 160 LEU Chi-restraints excluded: chain k residue 184 THR Chi-restraints excluded: chain k residue 190 ASN Chi-restraints excluded: chain k residue 275 VAL Chi-restraints excluded: chain k residue 361 LYS Chi-restraints excluded: chain l residue 26 THR Chi-restraints excluded: chain l residue 81 LEU Chi-restraints excluded: chain l residue 84 VAL Chi-restraints excluded: chain l residue 99 GLN Chi-restraints excluded: chain l residue 124 THR Chi-restraints excluded: chain l residue 143 VAL Chi-restraints excluded: chain l residue 157 VAL Chi-restraints excluded: chain l residue 160 LEU Chi-restraints excluded: chain l residue 185 ILE Chi-restraints excluded: chain l residue 190 ASN Chi-restraints excluded: chain l residue 231 SER Chi-restraints excluded: chain l residue 275 VAL Chi-restraints excluded: chain l residue 361 LYS Chi-restraints excluded: chain l residue 362 LEU Chi-restraints excluded: chain m residue 26 THR Chi-restraints excluded: chain m residue 99 GLN Chi-restraints excluded: chain m residue 124 THR Chi-restraints excluded: chain m residue 143 VAL Chi-restraints excluded: chain m residue 157 VAL Chi-restraints excluded: chain m residue 160 LEU Chi-restraints excluded: chain m residue 184 THR Chi-restraints excluded: chain m residue 185 ILE Chi-restraints excluded: chain m residue 190 ASN Chi-restraints excluded: chain m residue 270 LEU Chi-restraints excluded: chain m residue 275 VAL Chi-restraints excluded: chain n residue 26 THR Chi-restraints excluded: chain n residue 84 VAL Chi-restraints excluded: chain n residue 124 THR Chi-restraints excluded: chain n residue 143 VAL Chi-restraints excluded: chain n residue 157 VAL Chi-restraints excluded: chain n residue 160 LEU Chi-restraints excluded: chain n residue 184 THR Chi-restraints excluded: chain n residue 185 ILE Chi-restraints excluded: chain n residue 190 ASN Chi-restraints excluded: chain o residue 26 THR Chi-restraints excluded: chain o residue 81 LEU Chi-restraints excluded: chain o residue 84 VAL Chi-restraints excluded: chain o residue 124 THR Chi-restraints excluded: chain o residue 143 VAL Chi-restraints excluded: chain o residue 157 VAL Chi-restraints excluded: chain o residue 160 LEU Chi-restraints excluded: chain o residue 185 ILE Chi-restraints excluded: chain o residue 190 ASN Chi-restraints excluded: chain o residue 275 VAL Chi-restraints excluded: chain p residue 26 THR Chi-restraints excluded: chain p residue 81 LEU Chi-restraints excluded: chain p residue 84 VAL Chi-restraints excluded: chain p residue 124 THR Chi-restraints excluded: chain p residue 143 VAL Chi-restraints excluded: chain p residue 157 VAL Chi-restraints excluded: chain p residue 160 LEU Chi-restraints excluded: chain p residue 184 THR Chi-restraints excluded: chain p residue 185 ILE Chi-restraints excluded: chain p residue 190 ASN Chi-restraints excluded: chain p residue 252 LYS Chi-restraints excluded: chain p residue 275 VAL Chi-restraints excluded: chain q residue 26 THR Chi-restraints excluded: chain q residue 124 THR Chi-restraints excluded: chain q residue 143 VAL Chi-restraints excluded: chain q residue 157 VAL Chi-restraints excluded: chain q residue 160 LEU Chi-restraints excluded: chain q residue 185 ILE Chi-restraints excluded: chain q residue 190 ASN Chi-restraints excluded: chain q residue 231 SER Chi-restraints excluded: chain q residue 275 VAL Chi-restraints excluded: chain q residue 362 LEU Chi-restraints excluded: chain r residue 26 THR Chi-restraints excluded: chain r residue 81 LEU Chi-restraints excluded: chain r residue 84 VAL Chi-restraints excluded: chain r residue 124 THR Chi-restraints excluded: chain r residue 143 VAL Chi-restraints excluded: chain r residue 157 VAL Chi-restraints excluded: chain r residue 160 LEU Chi-restraints excluded: chain r residue 185 ILE Chi-restraints excluded: chain r residue 190 ASN Chi-restraints excluded: chain r residue 231 SER Chi-restraints excluded: chain r residue 252 LYS Chi-restraints excluded: chain r residue 362 LEU Chi-restraints excluded: chain s residue 26 THR Chi-restraints excluded: chain s residue 81 LEU Chi-restraints excluded: chain s residue 84 VAL Chi-restraints excluded: chain s residue 124 THR Chi-restraints excluded: chain s residue 157 VAL Chi-restraints excluded: chain s residue 160 LEU Chi-restraints excluded: chain s residue 174 GLU Chi-restraints excluded: chain s residue 185 ILE Chi-restraints excluded: chain s residue 190 ASN Chi-restraints excluded: chain s residue 275 VAL Chi-restraints excluded: chain s residue 361 LYS Chi-restraints excluded: chain t residue 26 THR Chi-restraints excluded: chain t residue 84 VAL Chi-restraints excluded: chain t residue 124 THR Chi-restraints excluded: chain t residue 143 VAL Chi-restraints excluded: chain t residue 157 VAL Chi-restraints excluded: chain t residue 160 LEU Chi-restraints excluded: chain t residue 185 ILE Chi-restraints excluded: chain t residue 190 ASN Chi-restraints excluded: chain t residue 231 SER Chi-restraints excluded: chain t residue 270 LEU Chi-restraints excluded: chain u residue 26 THR Chi-restraints excluded: chain u residue 84 VAL Chi-restraints excluded: chain u residue 124 THR Chi-restraints excluded: chain u residue 157 VAL Chi-restraints excluded: chain u residue 160 LEU Chi-restraints excluded: chain u residue 184 THR Chi-restraints excluded: chain u residue 185 ILE Chi-restraints excluded: chain u residue 190 ASN Chi-restraints excluded: chain u residue 231 SER Chi-restraints excluded: chain u residue 275 VAL Chi-restraints excluded: chain u residue 361 LYS Chi-restraints excluded: chain u residue 362 LEU Chi-restraints excluded: chain v residue 26 THR Chi-restraints excluded: chain v residue 84 VAL Chi-restraints excluded: chain v residue 143 VAL Chi-restraints excluded: chain v residue 157 VAL Chi-restraints excluded: chain v residue 160 LEU Chi-restraints excluded: chain v residue 184 THR Chi-restraints excluded: chain v residue 185 ILE Chi-restraints excluded: chain v residue 190 ASN Chi-restraints excluded: chain v residue 231 SER Chi-restraints excluded: chain v residue 275 VAL Chi-restraints excluded: chain v residue 362 LEU Chi-restraints excluded: chain w residue 26 THR Chi-restraints excluded: chain w residue 84 VAL Chi-restraints excluded: chain w residue 124 THR Chi-restraints excluded: chain w residue 157 VAL Chi-restraints excluded: chain w residue 160 LEU Chi-restraints excluded: chain w residue 185 ILE Chi-restraints excluded: chain w residue 190 ASN Chi-restraints excluded: chain w residue 252 LYS Chi-restraints excluded: chain w residue 275 VAL Chi-restraints excluded: chain w residue 362 LEU Chi-restraints excluded: chain x residue 25 LEU Chi-restraints excluded: chain x residue 26 THR Chi-restraints excluded: chain x residue 84 VAL Chi-restraints excluded: chain x residue 124 THR Chi-restraints excluded: chain x residue 143 VAL Chi-restraints excluded: chain x residue 157 VAL Chi-restraints excluded: chain x residue 160 LEU Chi-restraints excluded: chain x residue 184 THR Chi-restraints excluded: chain x residue 190 ASN Chi-restraints excluded: chain x residue 275 VAL Chi-restraints excluded: chain x residue 361 LYS Chi-restraints excluded: chain y residue 26 THR Chi-restraints excluded: chain y residue 84 VAL Chi-restraints excluded: chain y residue 124 THR Chi-restraints excluded: chain y residue 143 VAL Chi-restraints excluded: chain y residue 157 VAL Chi-restraints excluded: chain y residue 160 LEU Chi-restraints excluded: chain y residue 185 ILE Chi-restraints excluded: chain y residue 190 ASN Chi-restraints excluded: chain y residue 231 SER Chi-restraints excluded: chain y residue 275 VAL Chi-restraints excluded: chain y residue 361 LYS Chi-restraints excluded: chain z residue 26 THR Chi-restraints excluded: chain z residue 124 THR Chi-restraints excluded: chain z residue 143 VAL Chi-restraints excluded: chain z residue 157 VAL Chi-restraints excluded: chain z residue 160 LEU Chi-restraints excluded: chain z residue 185 ILE Chi-restraints excluded: chain z residue 190 ASN Chi-restraints excluded: chain z residue 270 LEU Chi-restraints excluded: chain z residue 275 VAL Chi-restraints excluded: chain 2 residue 17 THR Chi-restraints excluded: chain 2 residue 40 LEU Chi-restraints excluded: chain 2 residue 70 PHE Chi-restraints excluded: chain 3 residue 17 THR Chi-restraints excluded: chain 3 residue 70 PHE Chi-restraints excluded: chain 4 residue 17 THR Chi-restraints excluded: chain 5 residue 17 THR Chi-restraints excluded: chain 6 residue 17 THR Chi-restraints excluded: chain 6 residue 40 LEU Chi-restraints excluded: chain 7 residue 17 THR Chi-restraints excluded: chain 7 residue 40 LEU Chi-restraints excluded: chain 8 residue 17 THR Chi-restraints excluded: chain 8 residue 40 LEU Chi-restraints excluded: chain 8 residue 70 PHE Chi-restraints excluded: chain 9 residue 17 THR Chi-restraints excluded: chain 9 residue 40 LEU Chi-restraints excluded: chain 9 residue 70 PHE Chi-restraints excluded: chain 10 residue 17 THR Chi-restraints excluded: chain 10 residue 41 PHE Chi-restraints excluded: chain 10 residue 70 PHE Chi-restraints excluded: chain 11 residue 17 THR Chi-restraints excluded: chain 12 residue 17 THR Chi-restraints excluded: chain 12 residue 70 PHE Chi-restraints excluded: chain 13 residue 17 THR Chi-restraints excluded: chain 13 residue 40 LEU Chi-restraints excluded: chain 13 residue 41 PHE Chi-restraints excluded: chain 13 residue 70 PHE Chi-restraints excluded: chain 14 residue 17 THR Chi-restraints excluded: chain 14 residue 40 LEU Chi-restraints excluded: chain 14 residue 62 MET Chi-restraints excluded: chain 15 residue 17 THR Chi-restraints excluded: chain 15 residue 40 LEU Chi-restraints excluded: chain 15 residue 70 PHE Chi-restraints excluded: chain 16 residue 17 THR Chi-restraints excluded: chain 16 residue 70 PHE Chi-restraints excluded: chain 17 residue 17 THR Chi-restraints excluded: chain 18 residue 17 THR Chi-restraints excluded: chain 19 residue 17 THR Chi-restraints excluded: chain 19 residue 40 LEU Chi-restraints excluded: chain 20 residue 17 THR Chi-restraints excluded: chain 20 residue 40 LEU Chi-restraints excluded: chain 20 residue 41 PHE Chi-restraints excluded: chain 21 residue 40 LEU Chi-restraints excluded: chain 21 residue 70 PHE Chi-restraints excluded: chain 22 residue 17 THR Chi-restraints excluded: chain 22 residue 40 LEU Chi-restraints excluded: chain 22 residue 70 PHE Chi-restraints excluded: chain 23 residue 17 THR Chi-restraints excluded: chain 23 residue 70 PHE Chi-restraints excluded: chain 24 residue 17 THR Chi-restraints excluded: chain 25 residue 17 THR Chi-restraints excluded: chain 26 residue 17 THR Chi-restraints excluded: chain 26 residue 40 LEU Chi-restraints excluded: chain 26 residue 70 PHE Chi-restraints excluded: chain B residue 40 ILE Chi-restraints excluded: chain B residue 44 VAL Chi-restraints excluded: chain B residue 230 SER Chi-restraints excluded: chain C residue 40 ILE Chi-restraints excluded: chain C residue 44 VAL Chi-restraints excluded: chain C residue 230 SER Chi-restraints excluded: chain D residue 40 ILE Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain D residue 97 SER Chi-restraints excluded: chain D residue 230 SER Chi-restraints excluded: chain D residue 232 MET Chi-restraints excluded: chain E residue 40 ILE Chi-restraints excluded: chain E residue 44 VAL Chi-restraints excluded: chain E residue 97 SER Chi-restraints excluded: chain E residue 135 LYS Chi-restraints excluded: chain E residue 230 SER Chi-restraints excluded: chain E residue 232 MET Chi-restraints excluded: chain F residue 40 ILE Chi-restraints excluded: chain F residue 97 SER Chi-restraints excluded: chain F residue 179 ARG Chi-restraints excluded: chain F residue 230 SER Chi-restraints excluded: chain G residue 40 ILE Chi-restraints excluded: chain G residue 44 VAL Chi-restraints excluded: chain G residue 97 SER Chi-restraints excluded: chain G residue 184 VAL Chi-restraints excluded: chain G residue 230 SER Chi-restraints excluded: chain G residue 232 MET Chi-restraints excluded: chain H residue 40 ILE Chi-restraints excluded: chain H residue 97 SER Chi-restraints excluded: chain H residue 230 SER Chi-restraints excluded: chain H residue 232 MET Chi-restraints excluded: chain I residue 40 ILE Chi-restraints excluded: chain I residue 230 SER Chi-restraints excluded: chain I residue 232 MET Chi-restraints excluded: chain J residue 40 ILE Chi-restraints excluded: chain J residue 44 VAL Chi-restraints excluded: chain J residue 101 LYS Chi-restraints excluded: chain J residue 230 SER Chi-restraints excluded: chain J residue 232 MET Chi-restraints excluded: chain K residue 44 VAL Chi-restraints excluded: chain K residue 230 SER Chi-restraints excluded: chain K residue 232 MET Chi-restraints excluded: chain L residue 40 ILE Chi-restraints excluded: chain L residue 97 SER Chi-restraints excluded: chain L residue 230 SER Chi-restraints excluded: chain M residue 40 ILE Chi-restraints excluded: chain M residue 44 VAL Chi-restraints excluded: chain M residue 97 SER Chi-restraints excluded: chain M residue 230 SER Chi-restraints excluded: chain N residue 40 ILE Chi-restraints excluded: chain N residue 44 VAL Chi-restraints excluded: chain N residue 97 SER Chi-restraints excluded: chain N residue 230 SER Chi-restraints excluded: chain N residue 232 MET Chi-restraints excluded: chain O residue 36 THR Chi-restraints excluded: chain O residue 40 ILE Chi-restraints excluded: chain O residue 44 VAL Chi-restraints excluded: chain O residue 230 SER Chi-restraints excluded: chain P residue 40 ILE Chi-restraints excluded: chain P residue 44 VAL Chi-restraints excluded: chain P residue 230 SER Chi-restraints excluded: chain Q residue 40 ILE Chi-restraints excluded: chain Q residue 44 VAL Chi-restraints excluded: chain Q residue 230 SER Chi-restraints excluded: chain Q residue 232 MET Chi-restraints excluded: chain R residue 40 ILE Chi-restraints excluded: chain R residue 97 SER Chi-restraints excluded: chain R residue 135 LYS Chi-restraints excluded: chain R residue 230 SER Chi-restraints excluded: chain R residue 232 MET Chi-restraints excluded: chain S residue 40 ILE Chi-restraints excluded: chain S residue 97 SER Chi-restraints excluded: chain S residue 230 SER Chi-restraints excluded: chain T residue 40 ILE Chi-restraints excluded: chain T residue 44 VAL Chi-restraints excluded: chain T residue 184 VAL Chi-restraints excluded: chain T residue 230 SER Chi-restraints excluded: chain T residue 232 MET Chi-restraints excluded: chain U residue 40 ILE Chi-restraints excluded: chain U residue 97 SER Chi-restraints excluded: chain U residue 230 SER Chi-restraints excluded: chain U residue 232 MET Chi-restraints excluded: chain V residue 40 ILE Chi-restraints excluded: chain V residue 230 SER Chi-restraints excluded: chain V residue 232 MET Chi-restraints excluded: chain W residue 40 ILE Chi-restraints excluded: chain W residue 44 VAL Chi-restraints excluded: chain W residue 101 LYS Chi-restraints excluded: chain W residue 230 SER Chi-restraints excluded: chain W residue 232 MET Chi-restraints excluded: chain X residue 44 VAL Chi-restraints excluded: chain X residue 230 SER Chi-restraints excluded: chain X residue 232 MET Chi-restraints excluded: chain Y residue 30 LEU Chi-restraints excluded: chain Y residue 40 ILE Chi-restraints excluded: chain Y residue 97 SER Chi-restraints excluded: chain Y residue 99 ASP Chi-restraints excluded: chain Y residue 230 SER Chi-restraints excluded: chain Z residue 40 ILE Chi-restraints excluded: chain Z residue 44 VAL Chi-restraints excluded: chain Z residue 97 SER Chi-restraints excluded: chain Z residue 230 SER Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1534 random chunks: chunk 1344 optimal weight: 5.9990 chunk 1416 optimal weight: 8.9990 chunk 1292 optimal weight: 5.9990 chunk 1377 optimal weight: 4.9990 chunk 829 optimal weight: 10.0000 chunk 600 optimal weight: 3.9990 chunk 1081 optimal weight: 9.9990 chunk 422 optimal weight: 3.9990 chunk 1245 optimal weight: 3.9990 chunk 1303 optimal weight: 2.9990 chunk 1372 optimal weight: 7.9990 overall best weight: 3.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: a 99 GLN a 178 GLN b 83 ASN b 99 GLN b 178 GLN ** c 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 178 GLN ** d 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 178 GLN ** d 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 178 GLN f 68 GLN ** f 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 178 GLN g 68 GLN g 83 ASN g 178 GLN h 178 GLN i 68 GLN ** i 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 83 ASN j 99 GLN ** j 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 178 GLN k 178 GLN l 178 GLN n 99 GLN n 178 GLN o 83 ASN ** o 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 178 GLN ** p 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 178 GLN ** q 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 178 GLN ** q 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 178 GLN s 68 GLN s 83 ASN ** s 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 178 GLN t 83 ASN t 178 GLN ** u 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 178 GLN ** v 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 83 ASN ** w 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 178 GLN ** x 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 178 GLN y 178 GLN ** y 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** z 178 GLN Total number of N/Q/H flips: 38 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8519 moved from start: 0.2344 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.046 122096 Z= 0.307 Angle : 0.639 10.994 165256 Z= 0.326 Chirality : 0.047 0.142 19318 Planarity : 0.004 0.052 21580 Dihedral : 13.918 145.625 20193 Min Nonbonded Distance : 2.212 Molprobity Statistics. All-atom Clashscore : 7.69 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.47 % Favored : 91.53 % Rotamer: Outliers : 3.72 % Allowed : 16.06 % Favored : 80.22 % 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: -0.18 (0.07), residues: 15366 helix: 2.05 (0.10), residues: 2678 sheet: 0.58 (0.08), residues: 4264 loop : -1.28 (0.07), residues: 8424 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP J 221 HIS 0.003 0.001 HIS T 162 PHE 0.028 0.001 PHE23 70 TYR 0.022 0.002 TYR j 210 ARG 0.003 0.000 ARG b 32 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30732 Ramachandran restraints generated. 15366 Oldfield, 0 Emsley, 15366 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30732 Ramachandran restraints generated. 15366 Oldfield, 0 Emsley, 15366 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1806 residues out of total 12818 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 477 poor density : 1329 time to evaluate : 9.743 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: a 160 LEU cc_start: 0.9021 (OUTLIER) cc_final: 0.8630 (pp) REVERT: a 252 LYS cc_start: 0.8866 (tttm) cc_final: 0.8615 (tptp) REVERT: b 81 LEU cc_start: 0.8803 (OUTLIER) cc_final: 0.8364 (pp) REVERT: b 160 LEU cc_start: 0.9043 (OUTLIER) cc_final: 0.8656 (pp) REVERT: c 81 LEU cc_start: 0.8738 (OUTLIER) cc_final: 0.8306 (pp) REVERT: c 160 LEU cc_start: 0.9019 (OUTLIER) cc_final: 0.8718 (pp) REVERT: c 252 LYS cc_start: 0.8880 (OUTLIER) cc_final: 0.8454 (tptp) REVERT: d 160 LEU cc_start: 0.8950 (OUTLIER) cc_final: 0.8601 (pp) REVERT: e 81 LEU cc_start: 0.8689 (OUTLIER) cc_final: 0.8251 (pp) REVERT: e 160 LEU cc_start: 0.8980 (OUTLIER) cc_final: 0.8677 (pp) REVERT: e 245 ASN cc_start: 0.8219 (p0) cc_final: 0.8004 (p0) REVERT: e 252 LYS cc_start: 0.8754 (ttmp) cc_final: 0.8484 (tttm) REVERT: f 80 GLN cc_start: 0.7984 (tt0) cc_final: 0.7768 (tt0) REVERT: f 81 LEU cc_start: 0.8748 (OUTLIER) cc_final: 0.8302 (pp) REVERT: f 160 LEU cc_start: 0.8999 (OUTLIER) cc_final: 0.8661 (pp) REVERT: f 252 LYS cc_start: 0.8763 (ttmp) cc_final: 0.8391 (tppp) REVERT: g 160 LEU cc_start: 0.9022 (OUTLIER) cc_final: 0.8693 (pp) REVERT: g 270 LEU cc_start: 0.9145 (OUTLIER) cc_final: 0.8900 (mp) REVERT: h 160 LEU cc_start: 0.8981 (OUTLIER) cc_final: 0.8631 (pp) REVERT: i 160 LEU cc_start: 0.8983 (OUTLIER) cc_final: 0.8648 (pp) REVERT: i 252 LYS cc_start: 0.8916 (tptp) cc_final: 0.8643 (tptp) REVERT: j 160 LEU cc_start: 0.9046 (OUTLIER) cc_final: 0.8694 (pp) REVERT: j 252 LYS cc_start: 0.8961 (OUTLIER) cc_final: 0.8664 (tptp) REVERT: j 363 GLU cc_start: 0.7965 (pm20) cc_final: 0.7760 (pm20) REVERT: k 160 LEU cc_start: 0.9029 (OUTLIER) cc_final: 0.8690 (pp) REVERT: l 160 LEU cc_start: 0.9000 (OUTLIER) cc_final: 0.8647 (pp) REVERT: m 81 LEU cc_start: 0.8700 (OUTLIER) cc_final: 0.8328 (pp) REVERT: m 160 LEU cc_start: 0.8966 (OUTLIER) cc_final: 0.8638 (pp) REVERT: m 252 LYS cc_start: 0.8844 (ttmp) cc_final: 0.8525 (tttm) REVERT: n 160 LEU cc_start: 0.9012 (OUTLIER) cc_final: 0.8620 (pp) REVERT: n 252 LYS cc_start: 0.8833 (OUTLIER) cc_final: 0.8574 (tptp) REVERT: o 81 LEU cc_start: 0.8800 (OUTLIER) cc_final: 0.8407 (pp) REVERT: o 160 LEU cc_start: 0.9058 (OUTLIER) cc_final: 0.8679 (pp) REVERT: o 252 LYS cc_start: 0.8831 (tptp) cc_final: 0.8551 (tptp) REVERT: p 81 LEU cc_start: 0.8748 (OUTLIER) cc_final: 0.8316 (pp) REVERT: p 160 LEU cc_start: 0.9027 (OUTLIER) cc_final: 0.8727 (pp) REVERT: p 252 LYS cc_start: 0.8878 (OUTLIER) cc_final: 0.8603 (tptp) REVERT: q 160 LEU cc_start: 0.8948 (OUTLIER) cc_final: 0.8606 (pp) REVERT: r 81 LEU cc_start: 0.8719 (OUTLIER) cc_final: 0.8279 (pp) REVERT: r 160 LEU cc_start: 0.8985 (OUTLIER) cc_final: 0.8674 (pp) REVERT: r 252 LYS cc_start: 0.8748 (OUTLIER) cc_final: 0.8490 (tttm) REVERT: s 81 LEU cc_start: 0.8763 (OUTLIER) cc_final: 0.8340 (pp) REVERT: s 160 LEU cc_start: 0.8990 (OUTLIER) cc_final: 0.8647 (pp) REVERT: s 252 LYS cc_start: 0.8813 (ttmp) cc_final: 0.8410 (tppp) REVERT: t 160 LEU cc_start: 0.9022 (OUTLIER) cc_final: 0.8693 (pp) REVERT: t 270 LEU cc_start: 0.9145 (OUTLIER) cc_final: 0.8900 (mp) REVERT: u 160 LEU cc_start: 0.8982 (OUTLIER) cc_final: 0.8631 (pp) REVERT: u 363 GLU cc_start: 0.7917 (pm20) cc_final: 0.7670 (pm20) REVERT: v 160 LEU cc_start: 0.8980 (OUTLIER) cc_final: 0.8655 (pp) REVERT: w 160 LEU cc_start: 0.9039 (OUTLIER) cc_final: 0.8683 (pp) REVERT: w 252 LYS cc_start: 0.8949 (OUTLIER) cc_final: 0.8676 (tptp) REVERT: x 160 LEU cc_start: 0.9029 (OUTLIER) cc_final: 0.8692 (pp) REVERT: x 252 LYS cc_start: 0.8885 (OUTLIER) cc_final: 0.8655 (tptp) REVERT: y 160 LEU cc_start: 0.9003 (OUTLIER) cc_final: 0.8653 (pp) REVERT: z 81 LEU cc_start: 0.8700 (OUTLIER) cc_final: 0.8354 (pp) REVERT: z 160 LEU cc_start: 0.9000 (OUTLIER) cc_final: 0.8690 (pp) REVERT: 4 62 MET cc_start: 0.4286 (mtm) cc_final: 0.4008 (mmm) REVERT: 12 62 MET cc_start: 0.4333 (mtm) cc_final: 0.4078 (mmm) REVERT: 14 62 MET cc_start: 0.4560 (OUTLIER) cc_final: 0.4338 (mtm) REVERT: 17 62 MET cc_start: 0.4285 (mtm) cc_final: 0.4005 (mmm) REVERT: 25 62 MET cc_start: 0.4443 (mtm) cc_final: 0.4186 (mmm) REVERT: B 40 ILE cc_start: 0.7872 (OUTLIER) cc_final: 0.7672 (mm) REVERT: B 232 MET cc_start: 0.7132 (OUTLIER) cc_final: 0.6050 (mtm) REVERT: D 232 MET cc_start: 0.7122 (OUTLIER) cc_final: 0.6461 (mtm) REVERT: E 40 ILE cc_start: 0.7865 (OUTLIER) cc_final: 0.7644 (mm) REVERT: E 101 LYS cc_start: 0.8417 (ptmm) cc_final: 0.8103 (ttpp) REVERT: E 232 MET cc_start: 0.6943 (OUTLIER) cc_final: 0.5787 (mtm) REVERT: G 232 MET cc_start: 0.6973 (OUTLIER) cc_final: 0.5907 (mtm) REVERT: H 40 ILE cc_start: 0.7964 (OUTLIER) cc_final: 0.7726 (mm) REVERT: H 232 MET cc_start: 0.7068 (OUTLIER) cc_final: 0.5947 (mtm) REVERT: I 232 MET cc_start: 0.7011 (OUTLIER) cc_final: 0.6077 (mtm) REVERT: J 232 MET cc_start: 0.7038 (OUTLIER) cc_final: 0.6311 (mtm) REVERT: K 232 MET cc_start: 0.7009 (OUTLIER) cc_final: 0.6643 (mtm) REVERT: L 40 ILE cc_start: 0.7983 (OUTLIER) cc_final: 0.7670 (mm) REVERT: M 36 THR cc_start: 0.8532 (m) cc_final: 0.8240 (p) REVERT: M 232 MET cc_start: 0.6974 (OUTLIER) cc_final: 0.6018 (mtm) REVERT: N 232 MET cc_start: 0.7085 (OUTLIER) cc_final: 0.6720 (mtm) REVERT: O 232 MET cc_start: 0.7133 (OUTLIER) cc_final: 0.6050 (mtm) REVERT: Q 232 MET cc_start: 0.7120 (OUTLIER) cc_final: 0.6460 (mtm) REVERT: R 40 ILE cc_start: 0.7866 (OUTLIER) cc_final: 0.7645 (mm) REVERT: R 101 LYS cc_start: 0.8416 (ptmm) cc_final: 0.8105 (ttpp) REVERT: R 232 MET cc_start: 0.6944 (OUTLIER) cc_final: 0.5789 (mtm) REVERT: T 232 MET cc_start: 0.6973 (OUTLIER) cc_final: 0.5909 (mtm) REVERT: U 40 ILE cc_start: 0.7963 (OUTLIER) cc_final: 0.7726 (mm) REVERT: U 232 MET cc_start: 0.7069 (OUTLIER) cc_final: 0.5945 (mtm) REVERT: V 232 MET cc_start: 0.7001 (OUTLIER) cc_final: 0.6059 (mtm) REVERT: W 232 MET cc_start: 0.7060 (OUTLIER) cc_final: 0.6340 (mtm) REVERT: X 232 MET cc_start: 0.7007 (OUTLIER) cc_final: 0.6646 (mtm) REVERT: Y 40 ILE cc_start: 0.7999 (OUTLIER) cc_final: 0.7714 (mm) REVERT: Y 99 ASP cc_start: 0.7187 (OUTLIER) cc_final: 0.6986 (m-30) REVERT: Z 232 MET cc_start: 0.6975 (OUTLIER) cc_final: 0.6019 (mtm) outliers start: 477 outliers final: 334 residues processed: 1723 average time/residue: 1.8164 time to fit residues: 4405.0886 Evaluate side-chains 1724 residues out of total 12818 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 407 poor density : 1317 time to evaluate : 9.486 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 40 ILE Chi-restraints excluded: chain A residue 44 VAL Chi-restraints excluded: chain A residue 230 SER Chi-restraints excluded: chain A residue 232 MET Chi-restraints excluded: chain a residue 26 THR Chi-restraints excluded: chain a residue 84 VAL Chi-restraints excluded: chain a residue 124 THR Chi-restraints excluded: chain a residue 143 VAL Chi-restraints excluded: chain a residue 157 VAL Chi-restraints excluded: chain a residue 160 LEU Chi-restraints excluded: chain a residue 185 ILE Chi-restraints excluded: chain a residue 190 ASN Chi-restraints excluded: chain 1 residue 17 THR Chi-restraints excluded: chain 1 residue 40 LEU Chi-restraints excluded: chain b residue 20 GLU Chi-restraints excluded: chain b residue 26 THR Chi-restraints excluded: chain b residue 81 LEU Chi-restraints excluded: chain b residue 84 VAL Chi-restraints excluded: chain b residue 124 THR Chi-restraints excluded: chain b residue 143 VAL Chi-restraints excluded: chain b residue 160 LEU Chi-restraints excluded: chain b residue 185 ILE Chi-restraints excluded: chain b residue 190 ASN Chi-restraints excluded: chain b residue 275 VAL Chi-restraints excluded: chain c residue 26 THR Chi-restraints excluded: chain c residue 81 LEU Chi-restraints excluded: chain c residue 84 VAL Chi-restraints excluded: chain c residue 124 THR Chi-restraints excluded: chain c residue 143 VAL Chi-restraints excluded: chain c residue 157 VAL Chi-restraints excluded: chain c residue 160 LEU Chi-restraints excluded: chain c residue 185 ILE Chi-restraints excluded: chain c residue 190 ASN Chi-restraints excluded: chain c residue 252 LYS Chi-restraints excluded: chain c residue 275 VAL Chi-restraints excluded: chain d residue 26 THR Chi-restraints excluded: chain d residue 124 THR Chi-restraints excluded: chain d residue 157 VAL Chi-restraints excluded: chain d residue 160 LEU Chi-restraints excluded: chain d residue 184 THR Chi-restraints excluded: chain d residue 185 ILE Chi-restraints excluded: chain d residue 190 ASN Chi-restraints excluded: chain d residue 231 SER Chi-restraints excluded: chain d residue 362 LEU Chi-restraints excluded: chain e residue 26 THR Chi-restraints excluded: chain e residue 79 MET Chi-restraints excluded: chain e residue 81 LEU Chi-restraints excluded: chain e residue 84 VAL Chi-restraints excluded: chain e residue 124 THR Chi-restraints excluded: chain e residue 143 VAL Chi-restraints excluded: chain e residue 157 VAL Chi-restraints excluded: chain e residue 160 LEU Chi-restraints excluded: chain e residue 185 ILE Chi-restraints excluded: chain e residue 190 ASN Chi-restraints excluded: chain e residue 231 SER Chi-restraints excluded: chain e residue 362 LEU Chi-restraints excluded: chain f residue 26 THR Chi-restraints excluded: chain f residue 81 LEU Chi-restraints excluded: chain f residue 84 VAL Chi-restraints excluded: chain f residue 124 THR Chi-restraints excluded: chain f residue 157 VAL Chi-restraints excluded: chain f residue 160 LEU Chi-restraints excluded: chain f residue 190 ASN Chi-restraints excluded: chain f residue 275 VAL Chi-restraints excluded: chain g residue 26 THR Chi-restraints excluded: chain g residue 84 VAL Chi-restraints excluded: chain g residue 124 THR Chi-restraints excluded: chain g residue 143 VAL Chi-restraints excluded: chain g residue 157 VAL Chi-restraints excluded: chain g residue 160 LEU Chi-restraints excluded: chain g residue 184 THR Chi-restraints excluded: chain g residue 185 ILE Chi-restraints excluded: chain g residue 190 ASN Chi-restraints excluded: chain g residue 231 SER Chi-restraints excluded: chain g residue 270 LEU Chi-restraints excluded: chain h residue 26 THR Chi-restraints excluded: chain h residue 84 VAL Chi-restraints excluded: chain h residue 99 GLN Chi-restraints excluded: chain h residue 124 THR Chi-restraints excluded: chain h residue 157 VAL Chi-restraints excluded: chain h residue 160 LEU Chi-restraints excluded: chain h residue 184 THR Chi-restraints excluded: chain h residue 185 ILE Chi-restraints excluded: chain h residue 190 ASN Chi-restraints excluded: chain h residue 275 VAL Chi-restraints excluded: chain h residue 361 LYS Chi-restraints excluded: chain h residue 362 LEU Chi-restraints excluded: chain i residue 26 THR Chi-restraints excluded: chain i residue 84 VAL Chi-restraints excluded: chain i residue 143 VAL Chi-restraints excluded: chain i residue 157 VAL Chi-restraints excluded: chain i residue 160 LEU Chi-restraints excluded: chain i residue 185 ILE Chi-restraints excluded: chain i residue 190 ASN Chi-restraints excluded: chain i residue 231 SER Chi-restraints excluded: chain i residue 275 VAL Chi-restraints excluded: chain i residue 362 LEU Chi-restraints excluded: chain j residue 26 THR Chi-restraints excluded: chain j residue 84 VAL Chi-restraints excluded: chain j residue 99 GLN Chi-restraints excluded: chain j residue 124 THR Chi-restraints excluded: chain j residue 157 VAL Chi-restraints excluded: chain j residue 160 LEU Chi-restraints excluded: chain j residue 185 ILE Chi-restraints excluded: chain j residue 190 ASN Chi-restraints excluded: chain j residue 252 LYS Chi-restraints excluded: chain j residue 275 VAL Chi-restraints excluded: chain j residue 362 LEU Chi-restraints excluded: chain k residue 25 LEU Chi-restraints excluded: chain k residue 84 VAL Chi-restraints excluded: chain k residue 124 THR Chi-restraints excluded: chain k residue 143 VAL Chi-restraints excluded: chain k residue 157 VAL Chi-restraints excluded: chain k residue 160 LEU Chi-restraints excluded: chain k residue 184 THR Chi-restraints excluded: chain k residue 185 ILE Chi-restraints excluded: chain k residue 190 ASN Chi-restraints excluded: chain k residue 275 VAL Chi-restraints excluded: chain k residue 361 LYS Chi-restraints excluded: chain l residue 26 THR Chi-restraints excluded: chain l residue 84 VAL Chi-restraints excluded: chain l residue 124 THR Chi-restraints excluded: chain l residue 143 VAL Chi-restraints excluded: chain l residue 160 LEU Chi-restraints excluded: chain l residue 185 ILE Chi-restraints excluded: chain l residue 190 ASN Chi-restraints excluded: chain l residue 245 ASN Chi-restraints excluded: chain l residue 361 LYS Chi-restraints excluded: chain m residue 26 THR Chi-restraints excluded: chain m residue 81 LEU Chi-restraints excluded: chain m residue 84 VAL Chi-restraints excluded: chain m residue 99 GLN Chi-restraints excluded: chain m residue 124 THR Chi-restraints excluded: chain m residue 143 VAL Chi-restraints excluded: chain m residue 157 VAL Chi-restraints excluded: chain m residue 160 LEU Chi-restraints excluded: chain m residue 185 ILE Chi-restraints excluded: chain m residue 190 ASN Chi-restraints excluded: chain m residue 270 LEU Chi-restraints excluded: chain m residue 275 VAL Chi-restraints excluded: chain n residue 26 THR Chi-restraints excluded: chain n residue 84 VAL Chi-restraints excluded: chain n residue 124 THR Chi-restraints excluded: chain n residue 143 VAL Chi-restraints excluded: chain n residue 157 VAL Chi-restraints excluded: chain n residue 160 LEU Chi-restraints excluded: chain n residue 185 ILE Chi-restraints excluded: chain n residue 190 ASN Chi-restraints excluded: chain n residue 252 LYS Chi-restraints excluded: chain o residue 26 THR Chi-restraints excluded: chain o residue 81 LEU Chi-restraints excluded: chain o residue 84 VAL Chi-restraints excluded: chain o residue 124 THR Chi-restraints excluded: chain o residue 143 VAL Chi-restraints excluded: chain o residue 160 LEU Chi-restraints excluded: chain o residue 185 ILE Chi-restraints excluded: chain o residue 190 ASN Chi-restraints excluded: chain p residue 26 THR Chi-restraints excluded: chain p residue 81 LEU Chi-restraints excluded: chain p residue 84 VAL Chi-restraints excluded: chain p residue 124 THR Chi-restraints excluded: chain p residue 143 VAL Chi-restraints excluded: chain p residue 157 VAL Chi-restraints excluded: chain p residue 160 LEU Chi-restraints excluded: chain p residue 184 THR Chi-restraints excluded: chain p residue 185 ILE Chi-restraints excluded: chain p residue 190 ASN Chi-restraints excluded: chain p residue 252 LYS Chi-restraints excluded: chain p residue 275 VAL Chi-restraints excluded: chain q residue 26 THR Chi-restraints excluded: chain q residue 124 THR Chi-restraints excluded: chain q residue 157 VAL Chi-restraints excluded: chain q residue 160 LEU Chi-restraints excluded: chain q residue 185 ILE Chi-restraints excluded: chain q residue 190 ASN Chi-restraints excluded: chain q residue 231 SER Chi-restraints excluded: chain q residue 275 VAL Chi-restraints excluded: chain q residue 362 LEU Chi-restraints excluded: chain r residue 26 THR Chi-restraints excluded: chain r residue 79 MET Chi-restraints excluded: chain r residue 81 LEU Chi-restraints excluded: chain r residue 84 VAL Chi-restraints excluded: chain r residue 124 THR Chi-restraints excluded: chain r residue 143 VAL Chi-restraints excluded: chain r residue 160 LEU Chi-restraints excluded: chain r residue 185 ILE Chi-restraints excluded: chain r residue 190 ASN Chi-restraints excluded: chain r residue 231 SER Chi-restraints excluded: chain r residue 252 LYS Chi-restraints excluded: chain r residue 362 LEU Chi-restraints excluded: chain s residue 26 THR Chi-restraints excluded: chain s residue 81 LEU Chi-restraints excluded: chain s residue 84 VAL Chi-restraints excluded: chain s residue 124 THR Chi-restraints excluded: chain s residue 157 VAL Chi-restraints excluded: chain s residue 160 LEU Chi-restraints excluded: chain s residue 190 ASN Chi-restraints excluded: chain s residue 275 VAL Chi-restraints excluded: chain s residue 361 LYS Chi-restraints excluded: chain t residue 26 THR Chi-restraints excluded: chain t residue 84 VAL Chi-restraints excluded: chain t residue 124 THR Chi-restraints excluded: chain t residue 143 VAL Chi-restraints excluded: chain t residue 157 VAL Chi-restraints excluded: chain t residue 160 LEU Chi-restraints excluded: chain t residue 185 ILE Chi-restraints excluded: chain t residue 190 ASN Chi-restraints excluded: chain t residue 231 SER Chi-restraints excluded: chain t residue 270 LEU Chi-restraints excluded: chain u residue 26 THR Chi-restraints excluded: chain u residue 84 VAL Chi-restraints excluded: chain u residue 124 THR Chi-restraints excluded: chain u residue 157 VAL Chi-restraints excluded: chain u residue 160 LEU Chi-restraints excluded: chain u residue 184 THR Chi-restraints excluded: chain u residue 185 ILE Chi-restraints excluded: chain u residue 190 ASN Chi-restraints excluded: chain u residue 275 VAL Chi-restraints excluded: chain u residue 361 LYS Chi-restraints excluded: chain u residue 362 LEU Chi-restraints excluded: chain v residue 26 THR Chi-restraints excluded: chain v residue 84 VAL Chi-restraints excluded: chain v residue 143 VAL Chi-restraints excluded: chain v residue 157 VAL Chi-restraints excluded: chain v residue 160 LEU Chi-restraints excluded: chain v residue 185 ILE Chi-restraints excluded: chain v residue 190 ASN Chi-restraints excluded: chain v residue 275 VAL Chi-restraints excluded: chain v residue 362 LEU Chi-restraints excluded: chain w residue 26 THR Chi-restraints excluded: chain w residue 84 VAL Chi-restraints excluded: chain w residue 124 THR Chi-restraints excluded: chain w residue 157 VAL Chi-restraints excluded: chain w residue 160 LEU Chi-restraints excluded: chain w residue 190 ASN Chi-restraints excluded: chain w residue 252 LYS Chi-restraints excluded: chain w residue 275 VAL Chi-restraints excluded: chain w residue 362 LEU Chi-restraints excluded: chain x residue 25 LEU Chi-restraints excluded: chain x residue 84 VAL Chi-restraints excluded: chain x residue 124 THR Chi-restraints excluded: chain x residue 143 VAL Chi-restraints excluded: chain x residue 157 VAL Chi-restraints excluded: chain x residue 160 LEU Chi-restraints excluded: chain x residue 184 THR Chi-restraints excluded: chain x residue 185 ILE Chi-restraints excluded: chain x residue 190 ASN Chi-restraints excluded: chain x residue 252 LYS Chi-restraints excluded: chain x residue 275 VAL Chi-restraints excluded: chain x residue 361 LYS Chi-restraints excluded: chain y residue 26 THR Chi-restraints excluded: chain y residue 124 THR Chi-restraints excluded: chain y residue 143 VAL Chi-restraints excluded: chain y residue 157 VAL Chi-restraints excluded: chain y residue 160 LEU Chi-restraints excluded: chain y residue 185 ILE Chi-restraints excluded: chain y residue 190 ASN Chi-restraints excluded: chain y residue 275 VAL Chi-restraints excluded: chain y residue 361 LYS Chi-restraints excluded: chain z residue 26 THR Chi-restraints excluded: chain z residue 81 LEU Chi-restraints excluded: chain z residue 84 VAL Chi-restraints excluded: chain z residue 124 THR Chi-restraints excluded: chain z residue 143 VAL Chi-restraints excluded: chain z residue 157 VAL Chi-restraints excluded: chain z residue 160 LEU Chi-restraints excluded: chain z residue 185 ILE Chi-restraints excluded: chain z residue 190 ASN Chi-restraints excluded: chain z residue 270 LEU Chi-restraints excluded: chain z residue 275 VAL Chi-restraints excluded: chain 2 residue 17 THR Chi-restraints excluded: chain 2 residue 40 LEU Chi-restraints excluded: chain 2 residue 70 PHE Chi-restraints excluded: chain 3 residue 17 THR Chi-restraints excluded: chain 4 residue 17 THR Chi-restraints excluded: chain 5 residue 17 THR Chi-restraints excluded: chain 6 residue 17 THR Chi-restraints excluded: chain 6 residue 40 LEU Chi-restraints excluded: chain 7 residue 17 THR Chi-restraints excluded: chain 7 residue 40 LEU Chi-restraints excluded: chain 8 residue 40 LEU Chi-restraints excluded: chain 8 residue 70 PHE Chi-restraints excluded: chain 9 residue 17 THR Chi-restraints excluded: chain 9 residue 40 LEU Chi-restraints excluded: chain 9 residue 70 PHE Chi-restraints excluded: chain 10 residue 17 THR Chi-restraints excluded: chain 10 residue 70 PHE Chi-restraints excluded: chain 11 residue 17 THR Chi-restraints excluded: chain 12 residue 17 THR Chi-restraints excluded: chain 12 residue 70 PHE Chi-restraints excluded: chain 13 residue 17 THR Chi-restraints excluded: chain 13 residue 40 LEU Chi-restraints excluded: chain 13 residue 41 PHE Chi-restraints excluded: chain 14 residue 17 THR Chi-restraints excluded: chain 14 residue 40 LEU Chi-restraints excluded: chain 14 residue 62 MET Chi-restraints excluded: chain 15 residue 17 THR Chi-restraints excluded: chain 15 residue 40 LEU Chi-restraints excluded: chain 15 residue 70 PHE Chi-restraints excluded: chain 16 residue 17 THR Chi-restraints excluded: chain 17 residue 17 THR Chi-restraints excluded: chain 18 residue 17 THR Chi-restraints excluded: chain 19 residue 17 THR Chi-restraints excluded: chain 19 residue 40 LEU Chi-restraints excluded: chain 20 residue 17 THR Chi-restraints excluded: chain 20 residue 40 LEU Chi-restraints excluded: chain 20 residue 41 PHE Chi-restraints excluded: chain 21 residue 40 LEU Chi-restraints excluded: chain 21 residue 70 PHE Chi-restraints excluded: chain 22 residue 17 THR Chi-restraints excluded: chain 22 residue 40 LEU Chi-restraints excluded: chain 22 residue 70 PHE Chi-restraints excluded: chain 23 residue 17 THR Chi-restraints excluded: chain 23 residue 70 PHE Chi-restraints excluded: chain 24 residue 17 THR Chi-restraints excluded: chain 25 residue 17 THR Chi-restraints excluded: chain 26 residue 17 THR Chi-restraints excluded: chain 26 residue 40 LEU Chi-restraints excluded: chain B residue 40 ILE Chi-restraints excluded: chain B residue 44 VAL Chi-restraints excluded: chain B residue 230 SER Chi-restraints excluded: chain B residue 232 MET Chi-restraints excluded: chain C residue 44 VAL Chi-restraints excluded: chain C residue 230 SER Chi-restraints excluded: chain D residue 40 ILE Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain D residue 230 SER Chi-restraints excluded: chain D residue 232 MET Chi-restraints excluded: chain E residue 40 ILE Chi-restraints excluded: chain E residue 44 VAL Chi-restraints excluded: chain E residue 97 SER Chi-restraints excluded: chain E residue 135 LYS Chi-restraints excluded: chain E residue 230 SER Chi-restraints excluded: chain E residue 232 MET Chi-restraints excluded: chain F residue 40 ILE Chi-restraints excluded: chain F residue 179 ARG Chi-restraints excluded: chain F residue 230 SER Chi-restraints excluded: chain G residue 40 ILE Chi-restraints excluded: chain G residue 44 VAL Chi-restraints excluded: chain G residue 184 VAL Chi-restraints excluded: chain G residue 232 MET Chi-restraints excluded: chain H residue 40 ILE Chi-restraints excluded: chain H residue 230 SER Chi-restraints excluded: chain H residue 232 MET Chi-restraints excluded: chain I residue 40 ILE Chi-restraints excluded: chain I residue 232 MET Chi-restraints excluded: chain J residue 44 VAL Chi-restraints excluded: chain J residue 230 SER Chi-restraints excluded: chain J residue 232 MET Chi-restraints excluded: chain K residue 44 VAL Chi-restraints excluded: chain K residue 230 SER Chi-restraints excluded: chain K residue 232 MET Chi-restraints excluded: chain L residue 40 ILE Chi-restraints excluded: chain L residue 97 SER Chi-restraints excluded: chain M residue 40 ILE Chi-restraints excluded: chain M residue 44 VAL Chi-restraints excluded: chain M residue 97 SER Chi-restraints excluded: chain M residue 230 SER Chi-restraints excluded: chain M residue 232 MET Chi-restraints excluded: chain N residue 40 ILE Chi-restraints excluded: chain N residue 44 VAL Chi-restraints excluded: chain N residue 230 SER Chi-restraints excluded: chain N residue 232 MET Chi-restraints excluded: chain O residue 44 VAL Chi-restraints excluded: chain O residue 230 SER Chi-restraints excluded: chain O residue 232 MET Chi-restraints excluded: chain P residue 40 ILE Chi-restraints excluded: chain P residue 44 VAL Chi-restraints excluded: chain P residue 230 SER Chi-restraints excluded: chain Q residue 40 ILE Chi-restraints excluded: chain Q residue 44 VAL Chi-restraints excluded: chain Q residue 230 SER Chi-restraints excluded: chain Q residue 232 MET Chi-restraints excluded: chain R residue 40 ILE Chi-restraints excluded: chain R residue 44 VAL Chi-restraints excluded: chain R residue 97 SER Chi-restraints excluded: chain R residue 135 LYS Chi-restraints excluded: chain R residue 230 SER Chi-restraints excluded: chain R residue 232 MET Chi-restraints excluded: chain S residue 40 ILE Chi-restraints excluded: chain S residue 230 SER Chi-restraints excluded: chain T residue 40 ILE Chi-restraints excluded: chain T residue 44 VAL Chi-restraints excluded: chain T residue 184 VAL Chi-restraints excluded: chain T residue 232 MET Chi-restraints excluded: chain U residue 40 ILE Chi-restraints excluded: chain U residue 97 SER Chi-restraints excluded: chain U residue 230 SER Chi-restraints excluded: chain U residue 232 MET Chi-restraints excluded: chain V residue 40 ILE Chi-restraints excluded: chain V residue 230 SER Chi-restraints excluded: chain V residue 232 MET Chi-restraints excluded: chain W residue 44 VAL Chi-restraints excluded: chain W residue 230 SER Chi-restraints excluded: chain W residue 232 MET Chi-restraints excluded: chain X residue 44 VAL Chi-restraints excluded: chain X residue 230 SER Chi-restraints excluded: chain X residue 232 MET Chi-restraints excluded: chain Y residue 30 LEU Chi-restraints excluded: chain Y residue 40 ILE Chi-restraints excluded: chain Y residue 97 SER Chi-restraints excluded: chain Y residue 99 ASP Chi-restraints excluded: chain Z residue 40 ILE Chi-restraints excluded: chain Z residue 44 VAL Chi-restraints excluded: chain Z residue 97 SER Chi-restraints excluded: chain Z residue 230 SER Chi-restraints excluded: chain Z residue 232 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1534 random chunks: chunk 904 optimal weight: 10.0000 chunk 1456 optimal weight: 9.9990 chunk 889 optimal weight: 9.9990 chunk 691 optimal weight: 9.9990 chunk 1012 optimal weight: 2.9990 chunk 1528 optimal weight: 0.9990 chunk 1406 optimal weight: 10.0000 chunk 1216 optimal weight: 6.9990 chunk 126 optimal weight: 2.9990 chunk 940 optimal weight: 6.9990 chunk 746 optimal weight: 2.9990 overall best weight: 3.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: a 178 GLN b 83 ASN b 99 GLN b 178 GLN ** c 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 178 GLN ** d 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 178 GLN ** d 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 178 GLN f 68 GLN ** f 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 178 GLN g 68 GLN g 83 ASN g 178 GLN h 178 GLN i 83 ASN ** i 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 99 GLN ** j 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 178 GLN j 245 ASN k 178 GLN l 178 GLN m 178 GLN n 99 GLN n 178 GLN o 83 ASN ** o 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 178 GLN ** p 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 178 GLN ** q 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 178 GLN ** r 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 178 GLN s 68 GLN s 83 ASN ** s 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 178 GLN t 83 ASN t 178 GLN t 245 ASN ** u 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 178 GLN v 68 GLN v 83 ASN ** v 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 83 ASN ** w 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 178 GLN ** x 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 178 GLN y 178 GLN ** y 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** z 178 GLN Total number of N/Q/H flips: 41 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8509 moved from start: 0.2325 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.048 122096 Z= 0.274 Angle : 0.624 11.384 165256 Z= 0.318 Chirality : 0.046 0.161 19318 Planarity : 0.004 0.076 21580 Dihedral : 13.566 139.912 20184 Min Nonbonded Distance : 2.210 Molprobity Statistics. All-atom Clashscore : 7.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.50 % Favored : 91.50 % Rotamer: Outliers : 3.46 % Allowed : 16.28 % Favored : 80.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.15 (0.07), residues: 15366 helix: 2.08 (0.10), residues: 2678 sheet: 0.59 (0.08), residues: 4264 loop : -1.26 (0.07), residues: 8424 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP Z 221 HIS 0.003 0.001 HIS A 162 PHE 0.027 0.001 PHE12 70 TYR 0.023 0.001 TYR j 210 ARG 0.013 0.000 ARG j 98 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30732 Ramachandran restraints generated. 15366 Oldfield, 0 Emsley, 15366 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30732 Ramachandran restraints generated. 15366 Oldfield, 0 Emsley, 15366 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1773 residues out of total 12818 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 444 poor density : 1329 time to evaluate : 13.918 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: a 160 LEU cc_start: 0.8986 (OUTLIER) cc_final: 0.8617 (pp) REVERT: a 252 LYS cc_start: 0.8812 (tttm) cc_final: 0.8547 (tptp) REVERT: b 81 LEU cc_start: 0.8784 (OUTLIER) cc_final: 0.8370 (pp) REVERT: b 160 LEU cc_start: 0.9038 (OUTLIER) cc_final: 0.8653 (pp) REVERT: c 81 LEU cc_start: 0.8720 (OUTLIER) cc_final: 0.8271 (pp) REVERT: c 160 LEU cc_start: 0.9012 (OUTLIER) cc_final: 0.8714 (pp) REVERT: c 252 LYS cc_start: 0.8841 (OUTLIER) cc_final: 0.8420 (tptp) REVERT: d 160 LEU cc_start: 0.8933 (OUTLIER) cc_final: 0.8592 (pp) REVERT: e 81 LEU cc_start: 0.8679 (OUTLIER) cc_final: 0.8239 (pp) REVERT: e 160 LEU cc_start: 0.8981 (OUTLIER) cc_final: 0.8678 (pp) REVERT: e 245 ASN cc_start: 0.8320 (p0) cc_final: 0.8083 (p0) REVERT: e 252 LYS cc_start: 0.8738 (ttmp) cc_final: 0.8477 (tttm) REVERT: f 80 GLN cc_start: 0.7914 (tt0) cc_final: 0.7687 (tt0) REVERT: f 81 LEU cc_start: 0.8722 (OUTLIER) cc_final: 0.8307 (pp) REVERT: f 160 LEU cc_start: 0.8994 (OUTLIER) cc_final: 0.8657 (pp) REVERT: f 252 LYS cc_start: 0.8699 (ttmp) cc_final: 0.8422 (tppp) REVERT: g 160 LEU cc_start: 0.9019 (OUTLIER) cc_final: 0.8692 (pp) REVERT: g 252 LYS cc_start: 0.8839 (tttm) cc_final: 0.8620 (tptp) REVERT: g 270 LEU cc_start: 0.9137 (OUTLIER) cc_final: 0.8898 (mp) REVERT: h 160 LEU cc_start: 0.8976 (OUTLIER) cc_final: 0.8634 (pp) REVERT: i 160 LEU cc_start: 0.8979 (OUTLIER) cc_final: 0.8647 (pp) REVERT: j 160 LEU cc_start: 0.9037 (OUTLIER) cc_final: 0.8685 (pp) REVERT: j 252 LYS cc_start: 0.8916 (OUTLIER) cc_final: 0.8614 (tptp) REVERT: k 160 LEU cc_start: 0.9019 (OUTLIER) cc_final: 0.8688 (pp) REVERT: l 160 LEU cc_start: 0.8992 (OUTLIER) cc_final: 0.8644 (pp) REVERT: m 81 LEU cc_start: 0.8677 (OUTLIER) cc_final: 0.8322 (pp) REVERT: m 160 LEU cc_start: 0.8950 (OUTLIER) cc_final: 0.8626 (pp) REVERT: m 252 LYS cc_start: 0.8840 (ttmp) cc_final: 0.8542 (tttm) REVERT: n 160 LEU cc_start: 0.8988 (OUTLIER) cc_final: 0.8590 (pp) REVERT: n 252 LYS cc_start: 0.8805 (OUTLIER) cc_final: 0.8539 (tptp) REVERT: o 81 LEU cc_start: 0.8775 (OUTLIER) cc_final: 0.8354 (pp) REVERT: o 160 LEU cc_start: 0.9051 (OUTLIER) cc_final: 0.8673 (pp) REVERT: o 252 LYS cc_start: 0.8811 (tptp) cc_final: 0.8547 (tptp) REVERT: p 81 LEU cc_start: 0.8732 (OUTLIER) cc_final: 0.8294 (pp) REVERT: p 160 LEU cc_start: 0.9019 (OUTLIER) cc_final: 0.8720 (pp) REVERT: p 252 LYS cc_start: 0.8891 (OUTLIER) cc_final: 0.8634 (tptp) REVERT: q 160 LEU cc_start: 0.8932 (OUTLIER) cc_final: 0.8592 (pp) REVERT: r 81 LEU cc_start: 0.8677 (OUTLIER) cc_final: 0.8239 (pp) REVERT: r 160 LEU cc_start: 0.9010 (OUTLIER) cc_final: 0.8706 (pp) REVERT: r 252 LYS cc_start: 0.8736 (OUTLIER) cc_final: 0.8484 (tttm) REVERT: s 81 LEU cc_start: 0.8757 (OUTLIER) cc_final: 0.8367 (pp) REVERT: s 160 LEU cc_start: 0.8981 (OUTLIER) cc_final: 0.8667 (pp) REVERT: s 252 LYS cc_start: 0.8787 (ttmp) cc_final: 0.8431 (tppp) REVERT: t 160 LEU cc_start: 0.9020 (OUTLIER) cc_final: 0.8692 (pp) REVERT: t 252 LYS cc_start: 0.8916 (tppt) cc_final: 0.8680 (tttm) REVERT: t 270 LEU cc_start: 0.9137 (OUTLIER) cc_final: 0.8898 (mp) REVERT: u 160 LEU cc_start: 0.8972 (OUTLIER) cc_final: 0.8629 (pp) REVERT: v 160 LEU cc_start: 0.8984 (OUTLIER) cc_final: 0.8660 (pp) REVERT: w 160 LEU cc_start: 0.9036 (OUTLIER) cc_final: 0.8684 (pp) REVERT: x 160 LEU cc_start: 0.9021 (OUTLIER) cc_final: 0.8689 (pp) REVERT: x 252 LYS cc_start: 0.8853 (OUTLIER) cc_final: 0.8644 (tptp) REVERT: y 160 LEU cc_start: 0.8990 (OUTLIER) cc_final: 0.8641 (pp) REVERT: z 81 LEU cc_start: 0.8676 (OUTLIER) cc_final: 0.8322 (pp) REVERT: z 160 LEU cc_start: 0.8989 (OUTLIER) cc_final: 0.8684 (pp) REVERT: 4 62 MET cc_start: 0.4280 (mtm) cc_final: 0.4005 (mmm) REVERT: 12 62 MET cc_start: 0.4362 (mtm) cc_final: 0.4106 (mmm) REVERT: 14 62 MET cc_start: 0.4642 (OUTLIER) cc_final: 0.4418 (mtm) REVERT: 17 62 MET cc_start: 0.4246 (mtm) cc_final: 0.3980 (mmm) REVERT: 25 62 MET cc_start: 0.4362 (mtm) cc_final: 0.4127 (mmm) REVERT: B 101 LYS cc_start: 0.8392 (ptmm) cc_final: 0.8108 (ptpp) REVERT: B 232 MET cc_start: 0.7106 (OUTLIER) cc_final: 0.6048 (mtm) REVERT: D 232 MET cc_start: 0.7099 (OUTLIER) cc_final: 0.6470 (mtm) REVERT: E 40 ILE cc_start: 0.7806 (OUTLIER) cc_final: 0.7595 (mm) REVERT: E 101 LYS cc_start: 0.8384 (ptmm) cc_final: 0.8071 (ttpp) REVERT: E 232 MET cc_start: 0.6936 (OUTLIER) cc_final: 0.5842 (mtm) REVERT: G 232 MET cc_start: 0.6946 (OUTLIER) cc_final: 0.5890 (mtm) REVERT: H 232 MET cc_start: 0.7030 (OUTLIER) cc_final: 0.5921 (mtm) REVERT: I 232 MET cc_start: 0.7008 (OUTLIER) cc_final: 0.6110 (mtm) REVERT: J 232 MET cc_start: 0.6948 (OUTLIER) cc_final: 0.6236 (mtm) REVERT: K 232 MET cc_start: 0.7019 (OUTLIER) cc_final: 0.6681 (mtm) REVERT: L 40 ILE cc_start: 0.7944 (OUTLIER) cc_final: 0.7677 (mm) REVERT: M 36 THR cc_start: 0.8510 (m) cc_final: 0.8214 (p) REVERT: M 40 ILE cc_start: 0.7783 (OUTLIER) cc_final: 0.7541 (mm) REVERT: M 232 MET cc_start: 0.6944 (OUTLIER) cc_final: 0.6002 (mtm) REVERT: N 232 MET cc_start: 0.7012 (OUTLIER) cc_final: 0.6646 (mtm) REVERT: O 101 LYS cc_start: 0.8396 (ptmm) cc_final: 0.8112 (ptpp) REVERT: O 232 MET cc_start: 0.7107 (OUTLIER) cc_final: 0.6049 (mtm) REVERT: Q 232 MET cc_start: 0.7098 (OUTLIER) cc_final: 0.6469 (mtm) REVERT: R 40 ILE cc_start: 0.7807 (OUTLIER) cc_final: 0.7595 (mm) REVERT: R 101 LYS cc_start: 0.8382 (ptmm) cc_final: 0.8080 (ttpp) REVERT: R 232 MET cc_start: 0.6937 (OUTLIER) cc_final: 0.5843 (mtm) REVERT: T 232 MET cc_start: 0.6943 (OUTLIER) cc_final: 0.5878 (mtm) REVERT: U 232 MET cc_start: 0.7031 (OUTLIER) cc_final: 0.5920 (mtm) REVERT: V 232 MET cc_start: 0.7009 (OUTLIER) cc_final: 0.6146 (mtm) REVERT: W 232 MET cc_start: 0.7050 (OUTLIER) cc_final: 0.6374 (mtm) REVERT: X 101 LYS cc_start: 0.8380 (ptmm) cc_final: 0.8165 (ttpp) REVERT: X 232 MET cc_start: 0.7036 (OUTLIER) cc_final: 0.6707 (mtm) REVERT: Y 99 ASP cc_start: 0.7160 (OUTLIER) cc_final: 0.6957 (m-30) REVERT: Z 232 MET cc_start: 0.6933 (OUTLIER) cc_final: 0.5994 (mtm) outliers start: 444 outliers final: 321 residues processed: 1695 average time/residue: 1.8569 time to fit residues: 4447.4574 Evaluate side-chains 1705 residues out of total 12818 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 390 poor density : 1315 time to evaluate : 9.475 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 40 ILE Chi-restraints excluded: chain A residue 44 VAL Chi-restraints excluded: chain A residue 230 SER Chi-restraints excluded: chain A residue 232 MET Chi-restraints excluded: chain a residue 26 THR Chi-restraints excluded: chain a residue 84 VAL Chi-restraints excluded: chain a residue 124 THR Chi-restraints excluded: chain a residue 143 VAL Chi-restraints excluded: chain a residue 157 VAL Chi-restraints excluded: chain a residue 160 LEU Chi-restraints excluded: chain a residue 185 ILE Chi-restraints excluded: chain a residue 190 ASN Chi-restraints excluded: chain 1 residue 17 THR Chi-restraints excluded: chain 1 residue 40 LEU Chi-restraints excluded: chain b residue 20 GLU Chi-restraints excluded: chain b residue 26 THR Chi-restraints excluded: chain b residue 81 LEU Chi-restraints excluded: chain b residue 84 VAL Chi-restraints excluded: chain b residue 124 THR Chi-restraints excluded: chain b residue 143 VAL Chi-restraints excluded: chain b residue 157 VAL Chi-restraints excluded: chain b residue 160 LEU Chi-restraints excluded: chain b residue 190 ASN Chi-restraints excluded: chain b residue 275 VAL Chi-restraints excluded: chain c residue 26 THR Chi-restraints excluded: chain c residue 81 LEU Chi-restraints excluded: chain c residue 124 THR Chi-restraints excluded: chain c residue 143 VAL Chi-restraints excluded: chain c residue 157 VAL Chi-restraints excluded: chain c residue 160 LEU Chi-restraints excluded: chain c residue 185 ILE Chi-restraints excluded: chain c residue 190 ASN Chi-restraints excluded: chain c residue 252 LYS Chi-restraints excluded: chain c residue 275 VAL Chi-restraints excluded: chain d residue 26 THR Chi-restraints excluded: chain d residue 124 THR Chi-restraints excluded: chain d residue 143 VAL Chi-restraints excluded: chain d residue 157 VAL Chi-restraints excluded: chain d residue 160 LEU Chi-restraints excluded: chain d residue 184 THR Chi-restraints excluded: chain d residue 185 ILE Chi-restraints excluded: chain d residue 190 ASN Chi-restraints excluded: chain d residue 362 LEU Chi-restraints excluded: chain e residue 26 THR Chi-restraints excluded: chain e residue 79 MET Chi-restraints excluded: chain e residue 81 LEU Chi-restraints excluded: chain e residue 84 VAL Chi-restraints excluded: chain e residue 124 THR Chi-restraints excluded: chain e residue 157 VAL Chi-restraints excluded: chain e residue 160 LEU Chi-restraints excluded: chain e residue 185 ILE Chi-restraints excluded: chain e residue 190 ASN Chi-restraints excluded: chain e residue 231 SER Chi-restraints excluded: chain e residue 362 LEU Chi-restraints excluded: chain f residue 26 THR Chi-restraints excluded: chain f residue 81 LEU Chi-restraints excluded: chain f residue 84 VAL Chi-restraints excluded: chain f residue 124 THR Chi-restraints excluded: chain f residue 157 VAL Chi-restraints excluded: chain f residue 160 LEU Chi-restraints excluded: chain f residue 190 ASN Chi-restraints excluded: chain f residue 275 VAL Chi-restraints excluded: chain f residue 361 LYS Chi-restraints excluded: chain g residue 26 THR Chi-restraints excluded: chain g residue 84 VAL Chi-restraints excluded: chain g residue 124 THR Chi-restraints excluded: chain g residue 143 VAL Chi-restraints excluded: chain g residue 157 VAL Chi-restraints excluded: chain g residue 160 LEU Chi-restraints excluded: chain g residue 184 THR Chi-restraints excluded: chain g residue 185 ILE Chi-restraints excluded: chain g residue 190 ASN Chi-restraints excluded: chain g residue 231 SER Chi-restraints excluded: chain g residue 270 LEU Chi-restraints excluded: chain h residue 26 THR Chi-restraints excluded: chain h residue 84 VAL Chi-restraints excluded: chain h residue 124 THR Chi-restraints excluded: chain h residue 157 VAL Chi-restraints excluded: chain h residue 160 LEU Chi-restraints excluded: chain h residue 184 THR Chi-restraints excluded: chain h residue 185 ILE Chi-restraints excluded: chain h residue 190 ASN Chi-restraints excluded: chain h residue 275 VAL Chi-restraints excluded: chain h residue 361 LYS Chi-restraints excluded: chain i residue 26 THR Chi-restraints excluded: chain i residue 84 VAL Chi-restraints excluded: chain i residue 143 VAL Chi-restraints excluded: chain i residue 157 VAL Chi-restraints excluded: chain i residue 160 LEU Chi-restraints excluded: chain i residue 185 ILE Chi-restraints excluded: chain i residue 190 ASN Chi-restraints excluded: chain i residue 231 SER Chi-restraints excluded: chain i residue 275 VAL Chi-restraints excluded: chain i residue 362 LEU Chi-restraints excluded: chain j residue 26 THR Chi-restraints excluded: chain j residue 84 VAL Chi-restraints excluded: chain j residue 124 THR Chi-restraints excluded: chain j residue 157 VAL Chi-restraints excluded: chain j residue 160 LEU Chi-restraints excluded: chain j residue 185 ILE Chi-restraints excluded: chain j residue 190 ASN Chi-restraints excluded: chain j residue 252 LYS Chi-restraints excluded: chain j residue 275 VAL Chi-restraints excluded: chain j residue 362 LEU Chi-restraints excluded: chain k residue 25 LEU Chi-restraints excluded: chain k residue 84 VAL Chi-restraints excluded: chain k residue 124 THR Chi-restraints excluded: chain k residue 157 VAL Chi-restraints excluded: chain k residue 160 LEU Chi-restraints excluded: chain k residue 184 THR Chi-restraints excluded: chain k residue 190 ASN Chi-restraints excluded: chain k residue 275 VAL Chi-restraints excluded: chain k residue 361 LYS Chi-restraints excluded: chain l residue 26 THR Chi-restraints excluded: chain l residue 84 VAL Chi-restraints excluded: chain l residue 124 THR Chi-restraints excluded: chain l residue 143 VAL Chi-restraints excluded: chain l residue 157 VAL Chi-restraints excluded: chain l residue 160 LEU Chi-restraints excluded: chain l residue 185 ILE Chi-restraints excluded: chain l residue 190 ASN Chi-restraints excluded: chain l residue 245 ASN Chi-restraints excluded: chain m residue 26 THR Chi-restraints excluded: chain m residue 81 LEU Chi-restraints excluded: chain m residue 84 VAL Chi-restraints excluded: chain m residue 99 GLN Chi-restraints excluded: chain m residue 124 THR Chi-restraints excluded: chain m residue 143 VAL Chi-restraints excluded: chain m residue 157 VAL Chi-restraints excluded: chain m residue 160 LEU Chi-restraints excluded: chain m residue 185 ILE Chi-restraints excluded: chain m residue 190 ASN Chi-restraints excluded: chain m residue 270 LEU Chi-restraints excluded: chain m residue 275 VAL Chi-restraints excluded: chain n residue 26 THR Chi-restraints excluded: chain n residue 84 VAL Chi-restraints excluded: chain n residue 124 THR Chi-restraints excluded: chain n residue 143 VAL Chi-restraints excluded: chain n residue 157 VAL Chi-restraints excluded: chain n residue 160 LEU Chi-restraints excluded: chain n residue 185 ILE Chi-restraints excluded: chain n residue 190 ASN Chi-restraints excluded: chain n residue 252 LYS Chi-restraints excluded: chain o residue 26 THR Chi-restraints excluded: chain o residue 81 LEU Chi-restraints excluded: chain o residue 84 VAL Chi-restraints excluded: chain o residue 124 THR Chi-restraints excluded: chain o residue 143 VAL Chi-restraints excluded: chain o residue 157 VAL Chi-restraints excluded: chain o residue 160 LEU Chi-restraints excluded: chain o residue 190 ASN Chi-restraints excluded: chain p residue 26 THR Chi-restraints excluded: chain p residue 81 LEU Chi-restraints excluded: chain p residue 124 THR Chi-restraints excluded: chain p residue 143 VAL Chi-restraints excluded: chain p residue 157 VAL Chi-restraints excluded: chain p residue 160 LEU Chi-restraints excluded: chain p residue 185 ILE Chi-restraints excluded: chain p residue 190 ASN Chi-restraints excluded: chain p residue 252 LYS Chi-restraints excluded: chain p residue 275 VAL Chi-restraints excluded: chain q residue 26 THR Chi-restraints excluded: chain q residue 124 THR Chi-restraints excluded: chain q residue 143 VAL Chi-restraints excluded: chain q residue 157 VAL Chi-restraints excluded: chain q residue 160 LEU Chi-restraints excluded: chain q residue 185 ILE Chi-restraints excluded: chain q residue 190 ASN Chi-restraints excluded: chain q residue 275 VAL Chi-restraints excluded: chain q residue 362 LEU Chi-restraints excluded: chain r residue 26 THR Chi-restraints excluded: chain r residue 79 MET Chi-restraints excluded: chain r residue 81 LEU Chi-restraints excluded: chain r residue 84 VAL Chi-restraints excluded: chain r residue 124 THR Chi-restraints excluded: chain r residue 143 VAL Chi-restraints excluded: chain r residue 160 LEU Chi-restraints excluded: chain r residue 185 ILE Chi-restraints excluded: chain r residue 190 ASN Chi-restraints excluded: chain r residue 252 LYS Chi-restraints excluded: chain r residue 362 LEU Chi-restraints excluded: chain s residue 26 THR Chi-restraints excluded: chain s residue 81 LEU Chi-restraints excluded: chain s residue 84 VAL Chi-restraints excluded: chain s residue 124 THR Chi-restraints excluded: chain s residue 157 VAL Chi-restraints excluded: chain s residue 160 LEU Chi-restraints excluded: chain s residue 190 ASN Chi-restraints excluded: chain s residue 275 VAL Chi-restraints excluded: chain s residue 361 LYS Chi-restraints excluded: chain t residue 26 THR Chi-restraints excluded: chain t residue 84 VAL Chi-restraints excluded: chain t residue 124 THR Chi-restraints excluded: chain t residue 143 VAL Chi-restraints excluded: chain t residue 157 VAL Chi-restraints excluded: chain t residue 160 LEU Chi-restraints excluded: chain t residue 185 ILE Chi-restraints excluded: chain t residue 190 ASN Chi-restraints excluded: chain t residue 231 SER Chi-restraints excluded: chain t residue 270 LEU Chi-restraints excluded: chain u residue 26 THR Chi-restraints excluded: chain u residue 84 VAL Chi-restraints excluded: chain u residue 124 THR Chi-restraints excluded: chain u residue 157 VAL Chi-restraints excluded: chain u residue 160 LEU Chi-restraints excluded: chain u residue 184 THR Chi-restraints excluded: chain u residue 185 ILE Chi-restraints excluded: chain u residue 190 ASN Chi-restraints excluded: chain u residue 361 LYS Chi-restraints excluded: chain u residue 362 LEU Chi-restraints excluded: chain v residue 26 THR Chi-restraints excluded: chain v residue 84 VAL Chi-restraints excluded: chain v residue 143 VAL Chi-restraints excluded: chain v residue 157 VAL Chi-restraints excluded: chain v residue 160 LEU Chi-restraints excluded: chain v residue 185 ILE Chi-restraints excluded: chain v residue 190 ASN Chi-restraints excluded: chain v residue 275 VAL Chi-restraints excluded: chain w residue 26 THR Chi-restraints excluded: chain w residue 84 VAL Chi-restraints excluded: chain w residue 124 THR Chi-restraints excluded: chain w residue 157 VAL Chi-restraints excluded: chain w residue 160 LEU Chi-restraints excluded: chain w residue 190 ASN Chi-restraints excluded: chain w residue 275 VAL Chi-restraints excluded: chain w residue 362 LEU Chi-restraints excluded: chain x residue 25 LEU Chi-restraints excluded: chain x residue 26 THR Chi-restraints excluded: chain x residue 84 VAL Chi-restraints excluded: chain x residue 110 MET Chi-restraints excluded: chain x residue 124 THR Chi-restraints excluded: chain x residue 157 VAL Chi-restraints excluded: chain x residue 160 LEU Chi-restraints excluded: chain x residue 184 THR Chi-restraints excluded: chain x residue 190 ASN Chi-restraints excluded: chain x residue 252 LYS Chi-restraints excluded: chain x residue 275 VAL Chi-restraints excluded: chain x residue 361 LYS Chi-restraints excluded: chain y residue 26 THR Chi-restraints excluded: chain y residue 124 THR Chi-restraints excluded: chain y residue 143 VAL Chi-restraints excluded: chain y residue 157 VAL Chi-restraints excluded: chain y residue 160 LEU Chi-restraints excluded: chain y residue 185 ILE Chi-restraints excluded: chain y residue 190 ASN Chi-restraints excluded: chain y residue 275 VAL Chi-restraints excluded: chain y residue 361 LYS Chi-restraints excluded: chain z residue 26 THR Chi-restraints excluded: chain z residue 81 LEU Chi-restraints excluded: chain z residue 84 VAL Chi-restraints excluded: chain z residue 124 THR Chi-restraints excluded: chain z residue 143 VAL Chi-restraints excluded: chain z residue 157 VAL Chi-restraints excluded: chain z residue 160 LEU Chi-restraints excluded: chain z residue 185 ILE Chi-restraints excluded: chain z residue 190 ASN Chi-restraints excluded: chain z residue 270 LEU Chi-restraints excluded: chain z residue 275 VAL Chi-restraints excluded: chain 2 residue 17 THR Chi-restraints excluded: chain 2 residue 40 LEU Chi-restraints excluded: chain 2 residue 70 PHE Chi-restraints excluded: chain 3 residue 17 THR Chi-restraints excluded: chain 4 residue 17 THR Chi-restraints excluded: chain 5 residue 17 THR Chi-restraints excluded: chain 6 residue 17 THR Chi-restraints excluded: chain 6 residue 40 LEU Chi-restraints excluded: chain 7 residue 17 THR Chi-restraints excluded: chain 7 residue 40 LEU Chi-restraints excluded: chain 8 residue 40 LEU Chi-restraints excluded: chain 9 residue 17 THR Chi-restraints excluded: chain 9 residue 40 LEU Chi-restraints excluded: chain 10 residue 17 THR Chi-restraints excluded: chain 11 residue 17 THR Chi-restraints excluded: chain 12 residue 17 THR Chi-restraints excluded: chain 13 residue 17 THR Chi-restraints excluded: chain 13 residue 40 LEU Chi-restraints excluded: chain 13 residue 70 PHE Chi-restraints excluded: chain 14 residue 17 THR Chi-restraints excluded: chain 14 residue 40 LEU Chi-restraints excluded: chain 14 residue 62 MET Chi-restraints excluded: chain 15 residue 17 THR Chi-restraints excluded: chain 15 residue 40 LEU Chi-restraints excluded: chain 16 residue 17 THR Chi-restraints excluded: chain 17 residue 17 THR Chi-restraints excluded: chain 18 residue 17 THR Chi-restraints excluded: chain 19 residue 17 THR Chi-restraints excluded: chain 19 residue 40 LEU Chi-restraints excluded: chain 20 residue 17 THR Chi-restraints excluded: chain 20 residue 40 LEU Chi-restraints excluded: chain 21 residue 40 LEU Chi-restraints excluded: chain 22 residue 17 THR Chi-restraints excluded: chain 22 residue 40 LEU Chi-restraints excluded: chain 23 residue 17 THR Chi-restraints excluded: chain 24 residue 17 THR Chi-restraints excluded: chain 25 residue 17 THR Chi-restraints excluded: chain 26 residue 17 THR Chi-restraints excluded: chain 26 residue 40 LEU Chi-restraints excluded: chain 26 residue 70 PHE Chi-restraints excluded: chain B residue 44 VAL Chi-restraints excluded: chain B residue 230 SER Chi-restraints excluded: chain B residue 232 MET Chi-restraints excluded: chain C residue 44 VAL Chi-restraints excluded: chain C residue 97 SER Chi-restraints excluded: chain C residue 230 SER Chi-restraints excluded: chain D residue 40 ILE Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain D residue 97 SER Chi-restraints excluded: chain D residue 230 SER Chi-restraints excluded: chain D residue 232 MET Chi-restraints excluded: chain E residue 40 ILE Chi-restraints excluded: chain E residue 44 VAL Chi-restraints excluded: chain E residue 97 SER Chi-restraints excluded: chain E residue 135 LYS Chi-restraints excluded: chain E residue 230 SER Chi-restraints excluded: chain E residue 232 MET Chi-restraints excluded: chain F residue 40 ILE Chi-restraints excluded: chain F residue 97 SER Chi-restraints excluded: chain F residue 179 ARG Chi-restraints excluded: chain F residue 230 SER Chi-restraints excluded: chain G residue 40 ILE Chi-restraints excluded: chain G residue 44 VAL Chi-restraints excluded: chain G residue 184 VAL Chi-restraints excluded: chain G residue 230 SER Chi-restraints excluded: chain G residue 232 MET Chi-restraints excluded: chain H residue 230 SER Chi-restraints excluded: chain H residue 232 MET Chi-restraints excluded: chain I residue 40 ILE Chi-restraints excluded: chain I residue 230 SER Chi-restraints excluded: chain I residue 232 MET Chi-restraints excluded: chain J residue 44 VAL Chi-restraints excluded: chain J residue 230 SER Chi-restraints excluded: chain J residue 232 MET Chi-restraints excluded: chain K residue 44 VAL Chi-restraints excluded: chain K residue 230 SER Chi-restraints excluded: chain K residue 232 MET Chi-restraints excluded: chain L residue 40 ILE Chi-restraints excluded: chain L residue 97 SER Chi-restraints excluded: chain M residue 40 ILE Chi-restraints excluded: chain M residue 44 VAL Chi-restraints excluded: chain M residue 97 SER Chi-restraints excluded: chain M residue 184 VAL Chi-restraints excluded: chain M residue 230 SER Chi-restraints excluded: chain M residue 232 MET Chi-restraints excluded: chain N residue 40 ILE Chi-restraints excluded: chain N residue 44 VAL Chi-restraints excluded: chain N residue 230 SER Chi-restraints excluded: chain N residue 232 MET Chi-restraints excluded: chain O residue 44 VAL Chi-restraints excluded: chain O residue 230 SER Chi-restraints excluded: chain O residue 232 MET Chi-restraints excluded: chain P residue 44 VAL Chi-restraints excluded: chain Q residue 40 ILE Chi-restraints excluded: chain Q residue 44 VAL Chi-restraints excluded: chain Q residue 230 SER Chi-restraints excluded: chain Q residue 232 MET Chi-restraints excluded: chain R residue 40 ILE Chi-restraints excluded: chain R residue 44 VAL Chi-restraints excluded: chain R residue 97 SER Chi-restraints excluded: chain R residue 135 LYS Chi-restraints excluded: chain R residue 230 SER Chi-restraints excluded: chain R residue 232 MET Chi-restraints excluded: chain S residue 40 ILE Chi-restraints excluded: chain S residue 97 SER Chi-restraints excluded: chain S residue 230 SER Chi-restraints excluded: chain T residue 40 ILE Chi-restraints excluded: chain T residue 184 VAL Chi-restraints excluded: chain T residue 230 SER Chi-restraints excluded: chain T residue 232 MET Chi-restraints excluded: chain U residue 97 SER Chi-restraints excluded: chain U residue 230 SER Chi-restraints excluded: chain U residue 232 MET Chi-restraints excluded: chain V residue 40 ILE Chi-restraints excluded: chain V residue 230 SER Chi-restraints excluded: chain V residue 232 MET Chi-restraints excluded: chain W residue 44 VAL Chi-restraints excluded: chain W residue 230 SER Chi-restraints excluded: chain W residue 232 MET Chi-restraints excluded: chain X residue 44 VAL Chi-restraints excluded: chain X residue 230 SER Chi-restraints excluded: chain X residue 232 MET Chi-restraints excluded: chain Y residue 30 LEU Chi-restraints excluded: chain Y residue 40 ILE Chi-restraints excluded: chain Y residue 97 SER Chi-restraints excluded: chain Y residue 99 ASP Chi-restraints excluded: chain Z residue 40 ILE Chi-restraints excluded: chain Z residue 44 VAL Chi-restraints excluded: chain Z residue 97 SER Chi-restraints excluded: chain Z residue 184 VAL Chi-restraints excluded: chain Z residue 230 SER Chi-restraints excluded: chain Z residue 232 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1534 random chunks: chunk 966 optimal weight: 30.0000 chunk 1296 optimal weight: 6.9990 chunk 372 optimal weight: 9.9990 chunk 1122 optimal weight: 6.9990 chunk 179 optimal weight: 3.9990 chunk 338 optimal weight: 10.0000 chunk 1218 optimal weight: 1.9990 chunk 510 optimal weight: 0.9990 chunk 1251 optimal weight: 5.9990 chunk 154 optimal weight: 0.9980 chunk 224 optimal weight: 6.9990 overall best weight: 2.7988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: a 178 GLN b 83 ASN b 99 GLN b 178 GLN ** c 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 178 GLN ** d 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 178 GLN ** d 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 178 GLN f 68 GLN ** f 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 178 GLN g 68 GLN g 83 ASN g 178 GLN h 178 GLN i 83 ASN ** i 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 83 ASN j 99 GLN ** j 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 178 GLN k 83 ASN k 178 GLN l 178 GLN m 178 GLN n 178 GLN o 83 ASN ** o 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 178 GLN ** p 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 178 GLN ** q 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 178 GLN ** r 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 178 GLN s 68 GLN s 83 ASN s 178 GLN t 83 ASN t 178 GLN ** u 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 178 GLN v 83 ASN ** v 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 83 ASN ** w 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 178 GLN ** x 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 178 GLN y 178 GLN ** y 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** z 178 GLN C 217 GLN Total number of N/Q/H flips: 40 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3724 r_free = 0.3724 target = 0.117874 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3224 r_free = 0.3224 target = 0.083701 restraints weight = 178587.700| |-----------------------------------------------------------------------------| r_work (start): 0.3189 rms_B_bonded: 1.98 r_work: 0.3073 rms_B_bonded: 2.52 restraints_weight: 0.5000 r_work: 0.2956 rms_B_bonded: 3.92 restraints_weight: 0.2500 r_work (final): 0.2956 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8782 moved from start: 0.2308 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.041 122096 Z= 0.239 Angle : 0.605 11.688 165256 Z= 0.308 Chirality : 0.046 0.140 19318 Planarity : 0.004 0.051 21580 Dihedral : 13.308 136.779 20176 Min Nonbonded Distance : 2.134 Molprobity Statistics. All-atom Clashscore : 7.94 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.25 % Favored : 91.75 % Rotamer: Outliers : 3.14 % Allowed : 16.68 % Favored : 80.18 % 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: -0.19 (0.07), residues: 15366 helix: 2.11 (0.10), residues: 2678 sheet: 0.31 (0.08), residues: 4472 loop : -1.17 (0.07), residues: 8216 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP Z 221 HIS 0.003 0.001 HIS A 162 PHE 0.025 0.001 PHE23 70 TYR 0.023 0.001 TYR j 210 ARG 0.003 0.000 ARG h 32 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 59827.73 seconds wall clock time: 1026 minutes 4.67 seconds (61564.67 seconds total)