Starting phenix.real_space_refine on Sat Apr 13 13:27:03 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8uyo_42812/04_2024/8uyo_42812.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8uyo_42812/04_2024/8uyo_42812.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.3 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8uyo_42812/04_2024/8uyo_42812.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8uyo_42812/04_2024/8uyo_42812.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8uyo_42812/04_2024/8uyo_42812.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8uyo_42812/04_2024/8uyo_42812.pdb" } resolution = 3.3 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: 4 Type Number sf(0) Gaussians S 420 5.16 5 C 56580 2.51 5 N 15840 2.21 5 O 16740 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped None Time to flip residues: 0.21s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5288/modules/chem_data/mon_lib" Total number of atoms: 89580 Number of models: 1 Model: "" Number of chains: 60 Chain: "1" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Chain: "A" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Chain: "B" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Chain: "C" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Chain: "D" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Chain: "E" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Chain: "F" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Chain: "G" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Chain: "H" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Chain: "I" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Chain: "J" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Chain: "K" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Chain: "L" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Chain: "M" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Chain: "N" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Chain: "O" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Chain: "P" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Chain: "Q" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Chain: "R" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Chain: "S" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Chain: "T" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Chain: "U" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Chain: "V" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Chain: "W" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Chain: "X" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Chain: "Y" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Chain: "Z" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Chain: "0" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Chain: "2" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Chain: "3" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Chain: "4" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Chain: "5" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Chain: "6" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Chain: "7" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Chain: "8" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Chain: "9" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Chain: "a" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Chain: "b" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Chain: "c" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Chain: "d" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Chain: "e" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Chain: "f" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Chain: "g" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Chain: "h" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Chain: "i" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Chain: "j" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Chain: "k" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Chain: "l" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Chain: "m" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Chain: "n" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Chain: "o" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Chain: "p" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Chain: "q" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Chain: "r" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Chain: "s" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Chain: "t" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Chain: "u" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Chain: "v" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Chain: "w" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Chain: "x" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1493 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 10, 'TRANS': 172} Time building chain proxies: 33.80, per 1000 atoms: 0.38 Number of scatterers: 89580 At special positions: 0 Unit cell: (226.869, 223.007, 230.731, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 420 16.00 O 16740 8.00 N 15840 7.00 C 56580 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 24.26 Conformation dependent library (CDL) restraints added in 11.8 seconds 21720 Ramachandran restraints generated. 10860 Oldfield, 0 Emsley, 10860 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 21240 Finding SS restraints... Secondary structure from input PDB file: 600 helices and 0 sheets defined 70.5% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 5.67 Creating SS restraints... Processing helix chain '1' and resid 180 through 194 removed outlier: 3.917A pdb=" N GLU 1 186 " --> pdb=" O GLU 1 182 " (cutoff:3.500A) Processing helix chain '1' and resid 198 through 210 removed outlier: 3.709A pdb=" N SER 1 209 " --> pdb=" O TRP 1 205 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N LEU 1 210 " --> pdb=" O LEU 1 206 " (cutoff:3.500A) Processing helix chain '1' and resid 213 through 224 removed outlier: 3.745A pdb=" N LEU 1 217 " --> pdb=" O PRO 1 213 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N MET 1 218 " --> pdb=" O ALA 1 214 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N HIS 1 219 " --> pdb=" O LEU 1 215 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ILE 1 220 " --> pdb=" O ASP 1 216 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLN 1 222 " --> pdb=" O MET 1 218 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASP 1 224 " --> pdb=" O ILE 1 220 " (cutoff:3.500A) Processing helix chain '1' and resid 229 through 242 removed outlier: 3.912A pdb=" N GLU 1 235 " --> pdb=" O GLU 1 231 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN 1 239 " --> pdb=" O GLU 1 235 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N VAL 1 240 " --> pdb=" O ALA 1 236 " (cutoff:3.500A) Processing helix chain '1' and resid 246 through 256 Processing helix chain '1' and resid 264 through 282 removed outlier: 3.802A pdb=" N THR 1 274 " --> pdb=" O LEU 1 270 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N LEU 1 275 " --> pdb=" O ARG 1 271 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG 1 278 " --> pdb=" O THR 1 274 " (cutoff:3.500A) Processing helix chain '1' and resid 286 through 288 No H-bonds generated for 'chain '1' and resid 286 through 288' Processing helix chain '1' and resid 289 through 302 removed outlier: 3.603A pdb=" N LEU 1 295 " --> pdb=" O ASP 1 291 " (cutoff:3.500A) Processing helix chain '1' and resid 305 through 318 removed outlier: 3.559A pdb=" N ARG 1 311 " --> pdb=" O MET 1 307 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ASP 1 317 " --> pdb=" O ARG 1 313 " (cutoff:3.500A) Processing helix chain '1' and resid 323 through 336 removed outlier: 3.740A pdb=" N GLU 1 334 " --> pdb=" O VAL 1 330 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N GLU 1 336 " --> pdb=" O ARG 1 332 " (cutoff:3.500A) Processing helix chain 'A' and resid 180 through 194 removed outlier: 3.917A pdb=" N GLU A 186 " --> pdb=" O GLU A 182 " (cutoff:3.500A) Processing helix chain 'A' and resid 198 through 210 removed outlier: 3.708A pdb=" N SER A 209 " --> pdb=" O TRP A 205 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N LEU A 210 " --> pdb=" O LEU A 206 " (cutoff:3.500A) Processing helix chain 'A' and resid 213 through 224 removed outlier: 3.744A pdb=" N LEU A 217 " --> pdb=" O PRO A 213 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N MET A 218 " --> pdb=" O ALA A 214 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N HIS A 219 " --> pdb=" O LEU A 215 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ILE A 220 " --> pdb=" O ASP A 216 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N GLN A 222 " --> pdb=" O MET A 218 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASP A 224 " --> pdb=" O ILE A 220 " (cutoff:3.500A) Processing helix chain 'A' and resid 229 through 242 removed outlier: 3.912A pdb=" N GLU A 235 " --> pdb=" O GLU A 231 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN A 239 " --> pdb=" O GLU A 235 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N VAL A 240 " --> pdb=" O ALA A 236 " (cutoff:3.500A) Processing helix chain 'A' and resid 246 through 256 Processing helix chain 'A' and resid 264 through 282 removed outlier: 3.801A pdb=" N THR A 274 " --> pdb=" O LEU A 270 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N LEU A 275 " --> pdb=" O ARG A 271 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG A 278 " --> pdb=" O THR A 274 " (cutoff:3.500A) Processing helix chain 'A' and resid 286 through 288 No H-bonds generated for 'chain 'A' and resid 286 through 288' Processing helix chain 'A' and resid 289 through 302 removed outlier: 3.602A pdb=" N LEU A 295 " --> pdb=" O ASP A 291 " (cutoff:3.500A) Processing helix chain 'A' and resid 305 through 318 removed outlier: 3.559A pdb=" N ARG A 311 " --> pdb=" O MET A 307 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ASP A 317 " --> pdb=" O ARG A 313 " (cutoff:3.500A) Processing helix chain 'A' and resid 323 through 336 removed outlier: 3.740A pdb=" N GLU A 334 " --> pdb=" O VAL A 330 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N GLU A 336 " --> pdb=" O ARG A 332 " (cutoff:3.500A) Processing helix chain 'B' and resid 180 through 194 removed outlier: 3.917A pdb=" N GLU B 186 " --> pdb=" O GLU B 182 " (cutoff:3.500A) Processing helix chain 'B' and resid 198 through 210 removed outlier: 3.709A pdb=" N SER B 209 " --> pdb=" O TRP B 205 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N LEU B 210 " --> pdb=" O LEU B 206 " (cutoff:3.500A) Processing helix chain 'B' and resid 213 through 224 removed outlier: 3.745A pdb=" N LEU B 217 " --> pdb=" O PRO B 213 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N MET B 218 " --> pdb=" O ALA B 214 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N HIS B 219 " --> pdb=" O LEU B 215 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ILE B 220 " --> pdb=" O ASP B 216 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLN B 222 " --> pdb=" O MET B 218 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASP B 224 " --> pdb=" O ILE B 220 " (cutoff:3.500A) Processing helix chain 'B' and resid 229 through 242 removed outlier: 3.912A pdb=" N GLU B 235 " --> pdb=" O GLU B 231 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N GLN B 239 " --> pdb=" O GLU B 235 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N VAL B 240 " --> pdb=" O ALA B 236 " (cutoff:3.500A) Processing helix chain 'B' and resid 246 through 256 Processing helix chain 'B' and resid 264 through 282 removed outlier: 3.803A pdb=" N THR B 274 " --> pdb=" O LEU B 270 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N LEU B 275 " --> pdb=" O ARG B 271 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG B 278 " --> pdb=" O THR B 274 " (cutoff:3.500A) Processing helix chain 'B' and resid 286 through 288 No H-bonds generated for 'chain 'B' and resid 286 through 288' Processing helix chain 'B' and resid 289 through 302 removed outlier: 3.603A pdb=" N LEU B 295 " --> pdb=" O ASP B 291 " (cutoff:3.500A) Processing helix chain 'B' and resid 305 through 318 removed outlier: 3.559A pdb=" N ARG B 311 " --> pdb=" O MET B 307 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ASP B 317 " --> pdb=" O ARG B 313 " (cutoff:3.500A) Processing helix chain 'B' and resid 323 through 336 removed outlier: 3.740A pdb=" N GLU B 334 " --> pdb=" O VAL B 330 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N GLU B 336 " --> pdb=" O ARG B 332 " (cutoff:3.500A) Processing helix chain 'C' and resid 180 through 194 removed outlier: 3.917A pdb=" N GLU C 186 " --> pdb=" O GLU C 182 " (cutoff:3.500A) Processing helix chain 'C' and resid 198 through 210 removed outlier: 3.709A pdb=" N SER C 209 " --> pdb=" O TRP C 205 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N LEU C 210 " --> pdb=" O LEU C 206 " (cutoff:3.500A) Processing helix chain 'C' and resid 213 through 224 removed outlier: 3.745A pdb=" N LEU C 217 " --> pdb=" O PRO C 213 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N MET C 218 " --> pdb=" O ALA C 214 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N HIS C 219 " --> pdb=" O LEU C 215 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ILE C 220 " --> pdb=" O ASP C 216 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N GLN C 222 " --> pdb=" O MET C 218 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASP C 224 " --> pdb=" O ILE C 220 " (cutoff:3.500A) Processing helix chain 'C' and resid 229 through 242 removed outlier: 3.911A pdb=" N GLU C 235 " --> pdb=" O GLU C 231 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN C 239 " --> pdb=" O GLU C 235 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N VAL C 240 " --> pdb=" O ALA C 236 " (cutoff:3.500A) Processing helix chain 'C' and resid 246 through 256 Processing helix chain 'C' and resid 264 through 282 removed outlier: 3.802A pdb=" N THR C 274 " --> pdb=" O LEU C 270 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N LEU C 275 " --> pdb=" O ARG C 271 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ARG C 278 " --> pdb=" O THR C 274 " (cutoff:3.500A) Processing helix chain 'C' and resid 286 through 288 No H-bonds generated for 'chain 'C' and resid 286 through 288' Processing helix chain 'C' and resid 289 through 302 removed outlier: 3.603A pdb=" N LEU C 295 " --> pdb=" O ASP C 291 " (cutoff:3.500A) Processing helix chain 'C' and resid 305 through 318 removed outlier: 3.559A pdb=" N ARG C 311 " --> pdb=" O MET C 307 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ASP C 317 " --> pdb=" O ARG C 313 " (cutoff:3.500A) Processing helix chain 'C' and resid 323 through 336 removed outlier: 3.739A pdb=" N GLU C 334 " --> pdb=" O VAL C 330 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N GLU C 336 " --> pdb=" O ARG C 332 " (cutoff:3.500A) Processing helix chain 'D' and resid 180 through 194 removed outlier: 3.918A pdb=" N GLU D 186 " --> pdb=" O GLU D 182 " (cutoff:3.500A) Processing helix chain 'D' and resid 198 through 210 removed outlier: 3.709A pdb=" N SER D 209 " --> pdb=" O TRP D 205 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N LEU D 210 " --> pdb=" O LEU D 206 " (cutoff:3.500A) Processing helix chain 'D' and resid 213 through 224 removed outlier: 3.745A pdb=" N LEU D 217 " --> pdb=" O PRO D 213 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N MET D 218 " --> pdb=" O ALA D 214 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N HIS D 219 " --> pdb=" O LEU D 215 " (cutoff:3.500A) removed outlier: 4.214A pdb=" N ILE D 220 " --> pdb=" O ASP D 216 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLN D 222 " --> pdb=" O MET D 218 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ASP D 224 " --> pdb=" O ILE D 220 " (cutoff:3.500A) Processing helix chain 'D' and resid 229 through 242 removed outlier: 3.912A pdb=" N GLU D 235 " --> pdb=" O GLU D 231 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN D 239 " --> pdb=" O GLU D 235 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N VAL D 240 " --> pdb=" O ALA D 236 " (cutoff:3.500A) Processing helix chain 'D' and resid 246 through 256 Processing helix chain 'D' and resid 264 through 282 removed outlier: 3.802A pdb=" N THR D 274 " --> pdb=" O LEU D 270 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N LEU D 275 " --> pdb=" O ARG D 271 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ARG D 278 " --> pdb=" O THR D 274 " (cutoff:3.500A) Processing helix chain 'D' and resid 286 through 288 No H-bonds generated for 'chain 'D' and resid 286 through 288' Processing helix chain 'D' and resid 289 through 302 removed outlier: 3.602A pdb=" N LEU D 295 " --> pdb=" O ASP D 291 " (cutoff:3.500A) Processing helix chain 'D' and resid 305 through 318 removed outlier: 3.559A pdb=" N ARG D 311 " --> pdb=" O MET D 307 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ASP D 317 " --> pdb=" O ARG D 313 " (cutoff:3.500A) Processing helix chain 'D' and resid 323 through 336 removed outlier: 3.739A pdb=" N GLU D 334 " --> pdb=" O VAL D 330 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N GLU D 336 " --> pdb=" O ARG D 332 " (cutoff:3.500A) Processing helix chain 'E' and resid 180 through 194 removed outlier: 3.917A pdb=" N GLU E 186 " --> pdb=" O GLU E 182 " (cutoff:3.500A) Processing helix chain 'E' and resid 198 through 210 removed outlier: 3.708A pdb=" N SER E 209 " --> pdb=" O TRP E 205 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N LEU E 210 " --> pdb=" O LEU E 206 " (cutoff:3.500A) Processing helix chain 'E' and resid 213 through 224 removed outlier: 3.745A pdb=" N LEU E 217 " --> pdb=" O PRO E 213 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N MET E 218 " --> pdb=" O ALA E 214 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N HIS E 219 " --> pdb=" O LEU E 215 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ILE E 220 " --> pdb=" O ASP E 216 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLN E 222 " --> pdb=" O MET E 218 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASP E 224 " --> pdb=" O ILE E 220 " (cutoff:3.500A) Processing helix chain 'E' and resid 229 through 242 removed outlier: 3.912A pdb=" N GLU E 235 " --> pdb=" O GLU E 231 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN E 239 " --> pdb=" O GLU E 235 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N VAL E 240 " --> pdb=" O ALA E 236 " (cutoff:3.500A) Processing helix chain 'E' and resid 246 through 256 Processing helix chain 'E' and resid 264 through 282 removed outlier: 3.802A pdb=" N THR E 274 " --> pdb=" O LEU E 270 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N LEU E 275 " --> pdb=" O ARG E 271 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG E 278 " --> pdb=" O THR E 274 " (cutoff:3.500A) Processing helix chain 'E' and resid 286 through 288 No H-bonds generated for 'chain 'E' and resid 286 through 288' Processing helix chain 'E' and resid 289 through 302 removed outlier: 3.603A pdb=" N LEU E 295 " --> pdb=" O ASP E 291 " (cutoff:3.500A) Processing helix chain 'E' and resid 305 through 318 removed outlier: 3.559A pdb=" N ARG E 311 " --> pdb=" O MET E 307 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ASP E 317 " --> pdb=" O ARG E 313 " (cutoff:3.500A) Processing helix chain 'E' and resid 323 through 336 removed outlier: 3.740A pdb=" N GLU E 334 " --> pdb=" O VAL E 330 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N GLU E 336 " --> pdb=" O ARG E 332 " (cutoff:3.500A) Processing helix chain 'F' and resid 180 through 194 removed outlier: 3.917A pdb=" N GLU F 186 " --> pdb=" O GLU F 182 " (cutoff:3.500A) Processing helix chain 'F' and resid 198 through 210 removed outlier: 3.708A pdb=" N SER F 209 " --> pdb=" O TRP F 205 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N LEU F 210 " --> pdb=" O LEU F 206 " (cutoff:3.500A) Processing helix chain 'F' and resid 213 through 224 removed outlier: 3.745A pdb=" N LEU F 217 " --> pdb=" O PRO F 213 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N MET F 218 " --> pdb=" O ALA F 214 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N HIS F 219 " --> pdb=" O LEU F 215 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ILE F 220 " --> pdb=" O ASP F 216 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N GLN F 222 " --> pdb=" O MET F 218 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ASP F 224 " --> pdb=" O ILE F 220 " (cutoff:3.500A) Processing helix chain 'F' and resid 229 through 242 removed outlier: 3.912A pdb=" N GLU F 235 " --> pdb=" O GLU F 231 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN F 239 " --> pdb=" O GLU F 235 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N VAL F 240 " --> pdb=" O ALA F 236 " (cutoff:3.500A) Processing helix chain 'F' and resid 246 through 256 Processing helix chain 'F' and resid 264 through 282 removed outlier: 3.802A pdb=" N THR F 274 " --> pdb=" O LEU F 270 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N LEU F 275 " --> pdb=" O ARG F 271 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG F 278 " --> pdb=" O THR F 274 " (cutoff:3.500A) Processing helix chain 'F' and resid 286 through 288 No H-bonds generated for 'chain 'F' and resid 286 through 288' Processing helix chain 'F' and resid 289 through 302 removed outlier: 3.603A pdb=" N LEU F 295 " --> pdb=" O ASP F 291 " (cutoff:3.500A) Processing helix chain 'F' and resid 305 through 318 removed outlier: 3.559A pdb=" N ARG F 311 " --> pdb=" O MET F 307 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ASP F 317 " --> pdb=" O ARG F 313 " (cutoff:3.500A) Processing helix chain 'F' and resid 323 through 336 removed outlier: 3.740A pdb=" N GLU F 334 " --> pdb=" O VAL F 330 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N GLU F 336 " --> pdb=" O ARG F 332 " (cutoff:3.500A) Processing helix chain 'G' and resid 180 through 194 removed outlier: 3.918A pdb=" N GLU G 186 " --> pdb=" O GLU G 182 " (cutoff:3.500A) Processing helix chain 'G' and resid 198 through 210 removed outlier: 3.709A pdb=" N SER G 209 " --> pdb=" O TRP G 205 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N LEU G 210 " --> pdb=" O LEU G 206 " (cutoff:3.500A) Processing helix chain 'G' and resid 213 through 224 removed outlier: 3.745A pdb=" N LEU G 217 " --> pdb=" O PRO G 213 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N MET G 218 " --> pdb=" O ALA G 214 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N HIS G 219 " --> pdb=" O LEU G 215 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ILE G 220 " --> pdb=" O ASP G 216 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLN G 222 " --> pdb=" O MET G 218 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ASP G 224 " --> pdb=" O ILE G 220 " (cutoff:3.500A) Processing helix chain 'G' and resid 229 through 242 removed outlier: 3.912A pdb=" N GLU G 235 " --> pdb=" O GLU G 231 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN G 239 " --> pdb=" O GLU G 235 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N VAL G 240 " --> pdb=" O ALA G 236 " (cutoff:3.500A) Processing helix chain 'G' and resid 246 through 256 Processing helix chain 'G' and resid 264 through 282 removed outlier: 3.801A pdb=" N THR G 274 " --> pdb=" O LEU G 270 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N LEU G 275 " --> pdb=" O ARG G 271 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG G 278 " --> pdb=" O THR G 274 " (cutoff:3.500A) Processing helix chain 'G' and resid 286 through 288 No H-bonds generated for 'chain 'G' and resid 286 through 288' Processing helix chain 'G' and resid 289 through 302 removed outlier: 3.603A pdb=" N LEU G 295 " --> pdb=" O ASP G 291 " (cutoff:3.500A) Processing helix chain 'G' and resid 305 through 318 removed outlier: 3.559A pdb=" N ARG G 311 " --> pdb=" O MET G 307 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ASP G 317 " --> pdb=" O ARG G 313 " (cutoff:3.500A) Processing helix chain 'G' and resid 323 through 336 removed outlier: 3.740A pdb=" N GLU G 334 " --> pdb=" O VAL G 330 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N GLU G 336 " --> pdb=" O ARG G 332 " (cutoff:3.500A) Processing helix chain 'H' and resid 180 through 194 removed outlier: 3.917A pdb=" N GLU H 186 " --> pdb=" O GLU H 182 " (cutoff:3.500A) Processing helix chain 'H' and resid 198 through 210 removed outlier: 3.708A pdb=" N SER H 209 " --> pdb=" O TRP H 205 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N LEU H 210 " --> pdb=" O LEU H 206 " (cutoff:3.500A) Processing helix chain 'H' and resid 213 through 224 removed outlier: 3.745A pdb=" N LEU H 217 " --> pdb=" O PRO H 213 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N MET H 218 " --> pdb=" O ALA H 214 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N HIS H 219 " --> pdb=" O LEU H 215 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ILE H 220 " --> pdb=" O ASP H 216 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLN H 222 " --> pdb=" O MET H 218 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ASP H 224 " --> pdb=" O ILE H 220 " (cutoff:3.500A) Processing helix chain 'H' and resid 229 through 242 removed outlier: 3.912A pdb=" N GLU H 235 " --> pdb=" O GLU H 231 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N GLN H 239 " --> pdb=" O GLU H 235 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N VAL H 240 " --> pdb=" O ALA H 236 " (cutoff:3.500A) Processing helix chain 'H' and resid 246 through 256 Processing helix chain 'H' and resid 264 through 282 removed outlier: 3.801A pdb=" N THR H 274 " --> pdb=" O LEU H 270 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N LEU H 275 " --> pdb=" O ARG H 271 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG H 278 " --> pdb=" O THR H 274 " (cutoff:3.500A) Processing helix chain 'H' and resid 286 through 288 No H-bonds generated for 'chain 'H' and resid 286 through 288' Processing helix chain 'H' and resid 289 through 302 removed outlier: 3.602A pdb=" N LEU H 295 " --> pdb=" O ASP H 291 " (cutoff:3.500A) Processing helix chain 'H' and resid 305 through 318 removed outlier: 3.559A pdb=" N ARG H 311 " --> pdb=" O MET H 307 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ASP H 317 " --> pdb=" O ARG H 313 " (cutoff:3.500A) Processing helix chain 'H' and resid 323 through 336 removed outlier: 3.740A pdb=" N GLU H 334 " --> pdb=" O VAL H 330 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N GLU H 336 " --> pdb=" O ARG H 332 " (cutoff:3.500A) Processing helix chain 'I' and resid 180 through 194 removed outlier: 3.917A pdb=" N GLU I 186 " --> pdb=" O GLU I 182 " (cutoff:3.500A) Processing helix chain 'I' and resid 198 through 210 removed outlier: 3.708A pdb=" N SER I 209 " --> pdb=" O TRP I 205 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N LEU I 210 " --> pdb=" O LEU I 206 " (cutoff:3.500A) Processing helix chain 'I' and resid 213 through 224 removed outlier: 3.744A pdb=" N LEU I 217 " --> pdb=" O PRO I 213 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N MET I 218 " --> pdb=" O ALA I 214 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N HIS I 219 " --> pdb=" O LEU I 215 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ILE I 220 " --> pdb=" O ASP I 216 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N GLN I 222 " --> pdb=" O MET I 218 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASP I 224 " --> pdb=" O ILE I 220 " (cutoff:3.500A) Processing helix chain 'I' and resid 229 through 242 removed outlier: 3.912A pdb=" N GLU I 235 " --> pdb=" O GLU I 231 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN I 239 " --> pdb=" O GLU I 235 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N VAL I 240 " --> pdb=" O ALA I 236 " (cutoff:3.500A) Processing helix chain 'I' and resid 246 through 256 Processing helix chain 'I' and resid 264 through 282 removed outlier: 3.802A pdb=" N THR I 274 " --> pdb=" O LEU I 270 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N LEU I 275 " --> pdb=" O ARG I 271 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG I 278 " --> pdb=" O THR I 274 " (cutoff:3.500A) Processing helix chain 'I' and resid 286 through 288 No H-bonds generated for 'chain 'I' and resid 286 through 288' Processing helix chain 'I' and resid 289 through 302 removed outlier: 3.602A pdb=" N LEU I 295 " --> pdb=" O ASP I 291 " (cutoff:3.500A) Processing helix chain 'I' and resid 305 through 318 removed outlier: 3.559A pdb=" N ARG I 311 " --> pdb=" O MET I 307 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ASP I 317 " --> pdb=" O ARG I 313 " (cutoff:3.500A) Processing helix chain 'I' and resid 323 through 336 removed outlier: 3.740A pdb=" N GLU I 334 " --> pdb=" O VAL I 330 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N GLU I 336 " --> pdb=" O ARG I 332 " (cutoff:3.500A) Processing helix chain 'J' and resid 180 through 194 removed outlier: 3.918A pdb=" N GLU J 186 " --> pdb=" O GLU J 182 " (cutoff:3.500A) Processing helix chain 'J' and resid 198 through 210 removed outlier: 3.709A pdb=" N SER J 209 " --> pdb=" O TRP J 205 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N LEU J 210 " --> pdb=" O LEU J 206 " (cutoff:3.500A) Processing helix chain 'J' and resid 213 through 224 removed outlier: 3.745A pdb=" N LEU J 217 " --> pdb=" O PRO J 213 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N MET J 218 " --> pdb=" O ALA J 214 " (cutoff:3.500A) removed outlier: 4.689A pdb=" N HIS J 219 " --> pdb=" O LEU J 215 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ILE J 220 " --> pdb=" O ASP J 216 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N GLN J 222 " --> pdb=" O MET J 218 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASP J 224 " --> pdb=" O ILE J 220 " (cutoff:3.500A) Processing helix chain 'J' and resid 229 through 242 removed outlier: 3.912A pdb=" N GLU J 235 " --> pdb=" O GLU J 231 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN J 239 " --> pdb=" O GLU J 235 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N VAL J 240 " --> pdb=" O ALA J 236 " (cutoff:3.500A) Processing helix chain 'J' and resid 246 through 256 Processing helix chain 'J' and resid 264 through 282 removed outlier: 3.802A pdb=" N THR J 274 " --> pdb=" O LEU J 270 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N LEU J 275 " --> pdb=" O ARG J 271 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG J 278 " --> pdb=" O THR J 274 " (cutoff:3.500A) Processing helix chain 'J' and resid 286 through 288 No H-bonds generated for 'chain 'J' and resid 286 through 288' Processing helix chain 'J' and resid 289 through 302 removed outlier: 3.602A pdb=" N LEU J 295 " --> pdb=" O ASP J 291 " (cutoff:3.500A) Processing helix chain 'J' and resid 305 through 318 removed outlier: 3.558A pdb=" N ARG J 311 " --> pdb=" O MET J 307 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ASP J 317 " --> pdb=" O ARG J 313 " (cutoff:3.500A) Processing helix chain 'J' and resid 323 through 336 removed outlier: 3.739A pdb=" N GLU J 334 " --> pdb=" O VAL J 330 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N GLU J 336 " --> pdb=" O ARG J 332 " (cutoff:3.500A) Processing helix chain 'K' and resid 180 through 194 removed outlier: 3.917A pdb=" N GLU K 186 " --> pdb=" O GLU K 182 " (cutoff:3.500A) Processing helix chain 'K' and resid 198 through 210 removed outlier: 3.708A pdb=" N SER K 209 " --> pdb=" O TRP K 205 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N LEU K 210 " --> pdb=" O LEU K 206 " (cutoff:3.500A) Processing helix chain 'K' and resid 213 through 224 removed outlier: 3.745A pdb=" N LEU K 217 " --> pdb=" O PRO K 213 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N MET K 218 " --> pdb=" O ALA K 214 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N HIS K 219 " --> pdb=" O LEU K 215 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ILE K 220 " --> pdb=" O ASP K 216 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N GLN K 222 " --> pdb=" O MET K 218 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASP K 224 " --> pdb=" O ILE K 220 " (cutoff:3.500A) Processing helix chain 'K' and resid 229 through 242 removed outlier: 3.912A pdb=" N GLU K 235 " --> pdb=" O GLU K 231 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN K 239 " --> pdb=" O GLU K 235 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N VAL K 240 " --> pdb=" O ALA K 236 " (cutoff:3.500A) Processing helix chain 'K' and resid 246 through 256 Processing helix chain 'K' and resid 264 through 282 removed outlier: 3.802A pdb=" N THR K 274 " --> pdb=" O LEU K 270 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N LEU K 275 " --> pdb=" O ARG K 271 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG K 278 " --> pdb=" O THR K 274 " (cutoff:3.500A) Processing helix chain 'K' and resid 286 through 288 No H-bonds generated for 'chain 'K' and resid 286 through 288' Processing helix chain 'K' and resid 289 through 302 removed outlier: 3.603A pdb=" N LEU K 295 " --> pdb=" O ASP K 291 " (cutoff:3.500A) Processing helix chain 'K' and resid 305 through 318 removed outlier: 3.559A pdb=" N ARG K 311 " --> pdb=" O MET K 307 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ASP K 317 " --> pdb=" O ARG K 313 " (cutoff:3.500A) Processing helix chain 'K' and resid 323 through 336 removed outlier: 3.740A pdb=" N GLU K 334 " --> pdb=" O VAL K 330 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N GLU K 336 " --> pdb=" O ARG K 332 " (cutoff:3.500A) Processing helix chain 'L' and resid 180 through 194 removed outlier: 3.917A pdb=" N GLU L 186 " --> pdb=" O GLU L 182 " (cutoff:3.500A) Processing helix chain 'L' and resid 198 through 210 removed outlier: 3.708A pdb=" N SER L 209 " --> pdb=" O TRP L 205 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N LEU L 210 " --> pdb=" O LEU L 206 " (cutoff:3.500A) Processing helix chain 'L' and resid 213 through 224 removed outlier: 3.745A pdb=" N LEU L 217 " --> pdb=" O PRO L 213 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N MET L 218 " --> pdb=" O ALA L 214 " (cutoff:3.500A) removed outlier: 4.687A pdb=" N HIS L 219 " --> pdb=" O LEU L 215 " (cutoff:3.500A) removed outlier: 4.214A pdb=" N ILE L 220 " --> pdb=" O ASP L 216 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N GLN L 222 " --> pdb=" O MET L 218 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASP L 224 " --> pdb=" O ILE L 220 " (cutoff:3.500A) Processing helix chain 'L' and resid 229 through 242 removed outlier: 3.912A pdb=" N GLU L 235 " --> pdb=" O GLU L 231 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN L 239 " --> pdb=" O GLU L 235 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N VAL L 240 " --> pdb=" O ALA L 236 " (cutoff:3.500A) Processing helix chain 'L' and resid 246 through 256 Processing helix chain 'L' and resid 264 through 282 removed outlier: 3.802A pdb=" N THR L 274 " --> pdb=" O LEU L 270 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N LEU L 275 " --> pdb=" O ARG L 271 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG L 278 " --> pdb=" O THR L 274 " (cutoff:3.500A) Processing helix chain 'L' and resid 286 through 288 No H-bonds generated for 'chain 'L' and resid 286 through 288' Processing helix chain 'L' and resid 289 through 302 removed outlier: 3.603A pdb=" N LEU L 295 " --> pdb=" O ASP L 291 " (cutoff:3.500A) Processing helix chain 'L' and resid 305 through 318 removed outlier: 3.559A pdb=" N ARG L 311 " --> pdb=" O MET L 307 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ASP L 317 " --> pdb=" O ARG L 313 " (cutoff:3.500A) Processing helix chain 'L' and resid 323 through 336 removed outlier: 3.739A pdb=" N GLU L 334 " --> pdb=" O VAL L 330 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N GLU L 336 " --> pdb=" O ARG L 332 " (cutoff:3.500A) Processing helix chain 'M' and resid 180 through 194 removed outlier: 3.918A pdb=" N GLU M 186 " --> pdb=" O GLU M 182 " (cutoff:3.500A) Processing helix chain 'M' and resid 198 through 210 removed outlier: 3.709A pdb=" N SER M 209 " --> pdb=" O TRP M 205 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N LEU M 210 " --> pdb=" O LEU M 206 " (cutoff:3.500A) Processing helix chain 'M' and resid 213 through 224 removed outlier: 3.746A pdb=" N LEU M 217 " --> pdb=" O PRO M 213 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N MET M 218 " --> pdb=" O ALA M 214 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N HIS M 219 " --> pdb=" O LEU M 215 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ILE M 220 " --> pdb=" O ASP M 216 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLN M 222 " --> pdb=" O MET M 218 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASP M 224 " --> pdb=" O ILE M 220 " (cutoff:3.500A) Processing helix chain 'M' and resid 229 through 242 removed outlier: 3.912A pdb=" N GLU M 235 " --> pdb=" O GLU M 231 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN M 239 " --> pdb=" O GLU M 235 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N VAL M 240 " --> pdb=" O ALA M 236 " (cutoff:3.500A) Processing helix chain 'M' and resid 246 through 256 Processing helix chain 'M' and resid 264 through 282 removed outlier: 3.802A pdb=" N THR M 274 " --> pdb=" O LEU M 270 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N LEU M 275 " --> pdb=" O ARG M 271 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ARG M 278 " --> pdb=" O THR M 274 " (cutoff:3.500A) Processing helix chain 'M' and resid 286 through 288 No H-bonds generated for 'chain 'M' and resid 286 through 288' Processing helix chain 'M' and resid 289 through 302 removed outlier: 3.603A pdb=" N LEU M 295 " --> pdb=" O ASP M 291 " (cutoff:3.500A) Processing helix chain 'M' and resid 305 through 318 removed outlier: 3.560A pdb=" N ARG M 311 " --> pdb=" O MET M 307 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ASP M 317 " --> pdb=" O ARG M 313 " (cutoff:3.500A) Processing helix chain 'M' and resid 323 through 336 removed outlier: 3.739A pdb=" N GLU M 334 " --> pdb=" O VAL M 330 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N GLU M 336 " --> pdb=" O ARG M 332 " (cutoff:3.500A) Processing helix chain 'N' and resid 180 through 194 removed outlier: 3.918A pdb=" N GLU N 186 " --> pdb=" O GLU N 182 " (cutoff:3.500A) Processing helix chain 'N' and resid 198 through 210 removed outlier: 3.709A pdb=" N SER N 209 " --> pdb=" O TRP N 205 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N LEU N 210 " --> pdb=" O LEU N 206 " (cutoff:3.500A) Processing helix chain 'N' and resid 213 through 224 removed outlier: 3.745A pdb=" N LEU N 217 " --> pdb=" O PRO N 213 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N MET N 218 " --> pdb=" O ALA N 214 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N HIS N 219 " --> pdb=" O LEU N 215 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ILE N 220 " --> pdb=" O ASP N 216 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N GLN N 222 " --> pdb=" O MET N 218 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASP N 224 " --> pdb=" O ILE N 220 " (cutoff:3.500A) Processing helix chain 'N' and resid 229 through 242 removed outlier: 3.911A pdb=" N GLU N 235 " --> pdb=" O GLU N 231 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN N 239 " --> pdb=" O GLU N 235 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N VAL N 240 " --> pdb=" O ALA N 236 " (cutoff:3.500A) Processing helix chain 'N' and resid 246 through 256 Processing helix chain 'N' and resid 264 through 282 removed outlier: 3.802A pdb=" N THR N 274 " --> pdb=" O LEU N 270 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N LEU N 275 " --> pdb=" O ARG N 271 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ARG N 278 " --> pdb=" O THR N 274 " (cutoff:3.500A) Processing helix chain 'N' and resid 286 through 288 No H-bonds generated for 'chain 'N' and resid 286 through 288' Processing helix chain 'N' and resid 289 through 302 removed outlier: 3.603A pdb=" N LEU N 295 " --> pdb=" O ASP N 291 " (cutoff:3.500A) Processing helix chain 'N' and resid 305 through 318 removed outlier: 3.560A pdb=" N ARG N 311 " --> pdb=" O MET N 307 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ASP N 317 " --> pdb=" O ARG N 313 " (cutoff:3.500A) Processing helix chain 'N' and resid 323 through 336 removed outlier: 3.740A pdb=" N GLU N 334 " --> pdb=" O VAL N 330 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N GLU N 336 " --> pdb=" O ARG N 332 " (cutoff:3.500A) Processing helix chain 'O' and resid 180 through 194 removed outlier: 3.917A pdb=" N GLU O 186 " --> pdb=" O GLU O 182 " (cutoff:3.500A) Processing helix chain 'O' and resid 198 through 210 removed outlier: 3.709A pdb=" N SER O 209 " --> pdb=" O TRP O 205 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N LEU O 210 " --> pdb=" O LEU O 206 " (cutoff:3.500A) Processing helix chain 'O' and resid 213 through 224 removed outlier: 3.745A pdb=" N LEU O 217 " --> pdb=" O PRO O 213 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N MET O 218 " --> pdb=" O ALA O 214 " (cutoff:3.500A) removed outlier: 4.687A pdb=" N HIS O 219 " --> pdb=" O LEU O 215 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ILE O 220 " --> pdb=" O ASP O 216 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N GLN O 222 " --> pdb=" O MET O 218 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASP O 224 " --> pdb=" O ILE O 220 " (cutoff:3.500A) Processing helix chain 'O' and resid 229 through 242 removed outlier: 3.912A pdb=" N GLU O 235 " --> pdb=" O GLU O 231 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN O 239 " --> pdb=" O GLU O 235 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N VAL O 240 " --> pdb=" O ALA O 236 " (cutoff:3.500A) Processing helix chain 'O' and resid 246 through 256 Processing helix chain 'O' and resid 264 through 282 removed outlier: 3.802A pdb=" N THR O 274 " --> pdb=" O LEU O 270 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N LEU O 275 " --> pdb=" O ARG O 271 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ARG O 278 " --> pdb=" O THR O 274 " (cutoff:3.500A) Processing helix chain 'O' and resid 286 through 288 No H-bonds generated for 'chain 'O' and resid 286 through 288' Processing helix chain 'O' and resid 289 through 302 removed outlier: 3.603A pdb=" N LEU O 295 " --> pdb=" O ASP O 291 " (cutoff:3.500A) Processing helix chain 'O' and resid 305 through 318 removed outlier: 3.559A pdb=" N ARG O 311 " --> pdb=" O MET O 307 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ASP O 317 " --> pdb=" O ARG O 313 " (cutoff:3.500A) Processing helix chain 'O' and resid 323 through 336 removed outlier: 3.740A pdb=" N GLU O 334 " --> pdb=" O VAL O 330 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N GLU O 336 " --> pdb=" O ARG O 332 " (cutoff:3.500A) Processing helix chain 'P' and resid 180 through 194 removed outlier: 3.917A pdb=" N GLU P 186 " --> pdb=" O GLU P 182 " (cutoff:3.500A) Processing helix chain 'P' and resid 198 through 210 removed outlier: 3.709A pdb=" N SER P 209 " --> pdb=" O TRP P 205 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N LEU P 210 " --> pdb=" O LEU P 206 " (cutoff:3.500A) Processing helix chain 'P' and resid 213 through 224 removed outlier: 3.745A pdb=" N LEU P 217 " --> pdb=" O PRO P 213 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N MET P 218 " --> pdb=" O ALA P 214 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N HIS P 219 " --> pdb=" O LEU P 215 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ILE P 220 " --> pdb=" O ASP P 216 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLN P 222 " --> pdb=" O MET P 218 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ASP P 224 " --> pdb=" O ILE P 220 " (cutoff:3.500A) Processing helix chain 'P' and resid 229 through 242 removed outlier: 3.913A pdb=" N GLU P 235 " --> pdb=" O GLU P 231 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN P 239 " --> pdb=" O GLU P 235 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N VAL P 240 " --> pdb=" O ALA P 236 " (cutoff:3.500A) Processing helix chain 'P' and resid 246 through 256 Processing helix chain 'P' and resid 264 through 282 removed outlier: 3.801A pdb=" N THR P 274 " --> pdb=" O LEU P 270 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N LEU P 275 " --> pdb=" O ARG P 271 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ARG P 278 " --> pdb=" O THR P 274 " (cutoff:3.500A) Processing helix chain 'P' and resid 286 through 288 No H-bonds generated for 'chain 'P' and resid 286 through 288' Processing helix chain 'P' and resid 289 through 302 removed outlier: 3.603A pdb=" N LEU P 295 " --> pdb=" O ASP P 291 " (cutoff:3.500A) Processing helix chain 'P' and resid 305 through 318 removed outlier: 3.559A pdb=" N ARG P 311 " --> pdb=" O MET P 307 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ASP P 317 " --> pdb=" O ARG P 313 " (cutoff:3.500A) Processing helix chain 'P' and resid 323 through 336 removed outlier: 3.740A pdb=" N GLU P 334 " --> pdb=" O VAL P 330 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N GLU P 336 " --> pdb=" O ARG P 332 " (cutoff:3.500A) Processing helix chain 'Q' and resid 180 through 194 removed outlier: 3.918A pdb=" N GLU Q 186 " --> pdb=" O GLU Q 182 " (cutoff:3.500A) Processing helix chain 'Q' and resid 198 through 210 removed outlier: 3.708A pdb=" N SER Q 209 " --> pdb=" O TRP Q 205 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N LEU Q 210 " --> pdb=" O LEU Q 206 " (cutoff:3.500A) Processing helix chain 'Q' and resid 213 through 224 removed outlier: 3.745A pdb=" N LEU Q 217 " --> pdb=" O PRO Q 213 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N MET Q 218 " --> pdb=" O ALA Q 214 " (cutoff:3.500A) removed outlier: 4.687A pdb=" N HIS Q 219 " --> pdb=" O LEU Q 215 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ILE Q 220 " --> pdb=" O ASP Q 216 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLN Q 222 " --> pdb=" O MET Q 218 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ASP Q 224 " --> pdb=" O ILE Q 220 " (cutoff:3.500A) Processing helix chain 'Q' and resid 229 through 242 removed outlier: 3.912A pdb=" N GLU Q 235 " --> pdb=" O GLU Q 231 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN Q 239 " --> pdb=" O GLU Q 235 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N VAL Q 240 " --> pdb=" O ALA Q 236 " (cutoff:3.500A) Processing helix chain 'Q' and resid 246 through 256 Processing helix chain 'Q' and resid 264 through 282 removed outlier: 3.802A pdb=" N THR Q 274 " --> pdb=" O LEU Q 270 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N LEU Q 275 " --> pdb=" O ARG Q 271 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG Q 278 " --> pdb=" O THR Q 274 " (cutoff:3.500A) Processing helix chain 'Q' and resid 286 through 288 No H-bonds generated for 'chain 'Q' and resid 286 through 288' Processing helix chain 'Q' and resid 289 through 302 removed outlier: 3.602A pdb=" N LEU Q 295 " --> pdb=" O ASP Q 291 " (cutoff:3.500A) Processing helix chain 'Q' and resid 305 through 318 removed outlier: 3.559A pdb=" N ARG Q 311 " --> pdb=" O MET Q 307 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ASP Q 317 " --> pdb=" O ARG Q 313 " (cutoff:3.500A) Processing helix chain 'Q' and resid 323 through 336 removed outlier: 3.740A pdb=" N GLU Q 334 " --> pdb=" O VAL Q 330 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N GLU Q 336 " --> pdb=" O ARG Q 332 " (cutoff:3.500A) Processing helix chain 'R' and resid 180 through 194 removed outlier: 3.917A pdb=" N GLU R 186 " --> pdb=" O GLU R 182 " (cutoff:3.500A) Processing helix chain 'R' and resid 198 through 210 removed outlier: 3.709A pdb=" N SER R 209 " --> pdb=" O TRP R 205 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N LEU R 210 " --> pdb=" O LEU R 206 " (cutoff:3.500A) Processing helix chain 'R' and resid 213 through 224 removed outlier: 3.745A pdb=" N LEU R 217 " --> pdb=" O PRO R 213 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N MET R 218 " --> pdb=" O ALA R 214 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N HIS R 219 " --> pdb=" O LEU R 215 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ILE R 220 " --> pdb=" O ASP R 216 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N GLN R 222 " --> pdb=" O MET R 218 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ASP R 224 " --> pdb=" O ILE R 220 " (cutoff:3.500A) Processing helix chain 'R' and resid 229 through 242 removed outlier: 3.912A pdb=" N GLU R 235 " --> pdb=" O GLU R 231 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN R 239 " --> pdb=" O GLU R 235 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N VAL R 240 " --> pdb=" O ALA R 236 " (cutoff:3.500A) Processing helix chain 'R' and resid 246 through 256 Processing helix chain 'R' and resid 264 through 282 removed outlier: 3.803A pdb=" N THR R 274 " --> pdb=" O LEU R 270 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N LEU R 275 " --> pdb=" O ARG R 271 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG R 278 " --> pdb=" O THR R 274 " (cutoff:3.500A) Processing helix chain 'R' and resid 286 through 288 No H-bonds generated for 'chain 'R' and resid 286 through 288' Processing helix chain 'R' and resid 289 through 302 removed outlier: 3.603A pdb=" N LEU R 295 " --> pdb=" O ASP R 291 " (cutoff:3.500A) Processing helix chain 'R' and resid 305 through 318 removed outlier: 3.560A pdb=" N ARG R 311 " --> pdb=" O MET R 307 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ASP R 317 " --> pdb=" O ARG R 313 " (cutoff:3.500A) Processing helix chain 'R' and resid 323 through 336 removed outlier: 3.740A pdb=" N GLU R 334 " --> pdb=" O VAL R 330 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N GLU R 336 " --> pdb=" O ARG R 332 " (cutoff:3.500A) Processing helix chain 'S' and resid 180 through 194 removed outlier: 3.918A pdb=" N GLU S 186 " --> pdb=" O GLU S 182 " (cutoff:3.500A) Processing helix chain 'S' and resid 198 through 210 removed outlier: 3.708A pdb=" N SER S 209 " --> pdb=" O TRP S 205 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N LEU S 210 " --> pdb=" O LEU S 206 " (cutoff:3.500A) Processing helix chain 'S' and resid 213 through 224 removed outlier: 3.745A pdb=" N LEU S 217 " --> pdb=" O PRO S 213 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N MET S 218 " --> pdb=" O ALA S 214 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N HIS S 219 " --> pdb=" O LEU S 215 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ILE S 220 " --> pdb=" O ASP S 216 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLN S 222 " --> pdb=" O MET S 218 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASP S 224 " --> pdb=" O ILE S 220 " (cutoff:3.500A) Processing helix chain 'S' and resid 229 through 242 removed outlier: 3.913A pdb=" N GLU S 235 " --> pdb=" O GLU S 231 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN S 239 " --> pdb=" O GLU S 235 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N VAL S 240 " --> pdb=" O ALA S 236 " (cutoff:3.500A) Processing helix chain 'S' and resid 246 through 256 Processing helix chain 'S' and resid 264 through 282 removed outlier: 3.801A pdb=" N THR S 274 " --> pdb=" O LEU S 270 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N LEU S 275 " --> pdb=" O ARG S 271 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG S 278 " --> pdb=" O THR S 274 " (cutoff:3.500A) Processing helix chain 'S' and resid 286 through 288 No H-bonds generated for 'chain 'S' and resid 286 through 288' Processing helix chain 'S' and resid 289 through 302 removed outlier: 3.603A pdb=" N LEU S 295 " --> pdb=" O ASP S 291 " (cutoff:3.500A) Processing helix chain 'S' and resid 305 through 318 removed outlier: 3.559A pdb=" N ARG S 311 " --> pdb=" O MET S 307 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ASP S 317 " --> pdb=" O ARG S 313 " (cutoff:3.500A) Processing helix chain 'S' and resid 323 through 336 removed outlier: 3.739A pdb=" N GLU S 334 " --> pdb=" O VAL S 330 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N GLU S 336 " --> pdb=" O ARG S 332 " (cutoff:3.500A) Processing helix chain 'T' and resid 180 through 194 removed outlier: 3.918A pdb=" N GLU T 186 " --> pdb=" O GLU T 182 " (cutoff:3.500A) Processing helix chain 'T' and resid 198 through 210 removed outlier: 3.708A pdb=" N SER T 209 " --> pdb=" O TRP T 205 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N LEU T 210 " --> pdb=" O LEU T 206 " (cutoff:3.500A) Processing helix chain 'T' and resid 213 through 224 removed outlier: 3.745A pdb=" N LEU T 217 " --> pdb=" O PRO T 213 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N MET T 218 " --> pdb=" O ALA T 214 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N HIS T 219 " --> pdb=" O LEU T 215 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ILE T 220 " --> pdb=" O ASP T 216 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N GLN T 222 " --> pdb=" O MET T 218 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ASP T 224 " --> pdb=" O ILE T 220 " (cutoff:3.500A) Processing helix chain 'T' and resid 229 through 242 removed outlier: 3.912A pdb=" N GLU T 235 " --> pdb=" O GLU T 231 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN T 239 " --> pdb=" O GLU T 235 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N VAL T 240 " --> pdb=" O ALA T 236 " (cutoff:3.500A) Processing helix chain 'T' and resid 246 through 256 Processing helix chain 'T' and resid 264 through 282 removed outlier: 3.803A pdb=" N THR T 274 " --> pdb=" O LEU T 270 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N LEU T 275 " --> pdb=" O ARG T 271 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG T 278 " --> pdb=" O THR T 274 " (cutoff:3.500A) Processing helix chain 'T' and resid 286 through 288 No H-bonds generated for 'chain 'T' and resid 286 through 288' Processing helix chain 'T' and resid 289 through 302 removed outlier: 3.603A pdb=" N LEU T 295 " --> pdb=" O ASP T 291 " (cutoff:3.500A) Processing helix chain 'T' and resid 305 through 318 removed outlier: 3.559A pdb=" N ARG T 311 " --> pdb=" O MET T 307 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ASP T 317 " --> pdb=" O ARG T 313 " (cutoff:3.500A) Processing helix chain 'T' and resid 323 through 336 removed outlier: 3.740A pdb=" N GLU T 334 " --> pdb=" O VAL T 330 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N GLU T 336 " --> pdb=" O ARG T 332 " (cutoff:3.500A) Processing helix chain 'U' and resid 180 through 194 removed outlier: 3.917A pdb=" N GLU U 186 " --> pdb=" O GLU U 182 " (cutoff:3.500A) Processing helix chain 'U' and resid 198 through 210 removed outlier: 3.709A pdb=" N SER U 209 " --> pdb=" O TRP U 205 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N LEU U 210 " --> pdb=" O LEU U 206 " (cutoff:3.500A) Processing helix chain 'U' and resid 213 through 224 removed outlier: 3.745A pdb=" N LEU U 217 " --> pdb=" O PRO U 213 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N MET U 218 " --> pdb=" O ALA U 214 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N HIS U 219 " --> pdb=" O LEU U 215 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ILE U 220 " --> pdb=" O ASP U 216 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLN U 222 " --> pdb=" O MET U 218 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASP U 224 " --> pdb=" O ILE U 220 " (cutoff:3.500A) Processing helix chain 'U' and resid 229 through 242 removed outlier: 3.912A pdb=" N GLU U 235 " --> pdb=" O GLU U 231 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN U 239 " --> pdb=" O GLU U 235 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N VAL U 240 " --> pdb=" O ALA U 236 " (cutoff:3.500A) Processing helix chain 'U' and resid 246 through 256 Processing helix chain 'U' and resid 264 through 282 removed outlier: 3.802A pdb=" N THR U 274 " --> pdb=" O LEU U 270 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N LEU U 275 " --> pdb=" O ARG U 271 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG U 278 " --> pdb=" O THR U 274 " (cutoff:3.500A) Processing helix chain 'U' and resid 286 through 288 No H-bonds generated for 'chain 'U' and resid 286 through 288' Processing helix chain 'U' and resid 289 through 302 removed outlier: 3.603A pdb=" N LEU U 295 " --> pdb=" O ASP U 291 " (cutoff:3.500A) Processing helix chain 'U' and resid 305 through 318 removed outlier: 3.559A pdb=" N ARG U 311 " --> pdb=" O MET U 307 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ASP U 317 " --> pdb=" O ARG U 313 " (cutoff:3.500A) Processing helix chain 'U' and resid 323 through 336 removed outlier: 3.740A pdb=" N GLU U 334 " --> pdb=" O VAL U 330 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N GLU U 336 " --> pdb=" O ARG U 332 " (cutoff:3.500A) Processing helix chain 'V' and resid 180 through 194 removed outlier: 3.917A pdb=" N GLU V 186 " --> pdb=" O GLU V 182 " (cutoff:3.500A) Processing helix chain 'V' and resid 198 through 210 removed outlier: 3.708A pdb=" N SER V 209 " --> pdb=" O TRP V 205 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N LEU V 210 " --> pdb=" O LEU V 206 " (cutoff:3.500A) Processing helix chain 'V' and resid 213 through 224 removed outlier: 3.744A pdb=" N LEU V 217 " --> pdb=" O PRO V 213 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N MET V 218 " --> pdb=" O ALA V 214 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N HIS V 219 " --> pdb=" O LEU V 215 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ILE V 220 " --> pdb=" O ASP V 216 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N GLN V 222 " --> pdb=" O MET V 218 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASP V 224 " --> pdb=" O ILE V 220 " (cutoff:3.500A) Processing helix chain 'V' and resid 229 through 242 removed outlier: 3.912A pdb=" N GLU V 235 " --> pdb=" O GLU V 231 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN V 239 " --> pdb=" O GLU V 235 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N VAL V 240 " --> pdb=" O ALA V 236 " (cutoff:3.500A) Processing helix chain 'V' and resid 246 through 256 Processing helix chain 'V' and resid 264 through 282 removed outlier: 3.801A pdb=" N THR V 274 " --> pdb=" O LEU V 270 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N LEU V 275 " --> pdb=" O ARG V 271 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG V 278 " --> pdb=" O THR V 274 " (cutoff:3.500A) Processing helix chain 'V' and resid 286 through 288 No H-bonds generated for 'chain 'V' and resid 286 through 288' Processing helix chain 'V' and resid 289 through 302 removed outlier: 3.603A pdb=" N LEU V 295 " --> pdb=" O ASP V 291 " (cutoff:3.500A) Processing helix chain 'V' and resid 305 through 318 removed outlier: 3.559A pdb=" N ARG V 311 " --> pdb=" O MET V 307 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ASP V 317 " --> pdb=" O ARG V 313 " (cutoff:3.500A) Processing helix chain 'V' and resid 323 through 336 removed outlier: 3.740A pdb=" N GLU V 334 " --> pdb=" O VAL V 330 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N GLU V 336 " --> pdb=" O ARG V 332 " (cutoff:3.500A) Processing helix chain 'W' and resid 180 through 194 removed outlier: 3.917A pdb=" N GLU W 186 " --> pdb=" O GLU W 182 " (cutoff:3.500A) Processing helix chain 'W' and resid 198 through 210 removed outlier: 3.709A pdb=" N SER W 209 " --> pdb=" O TRP W 205 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N LEU W 210 " --> pdb=" O LEU W 206 " (cutoff:3.500A) Processing helix chain 'W' and resid 213 through 224 removed outlier: 3.745A pdb=" N LEU W 217 " --> pdb=" O PRO W 213 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N MET W 218 " --> pdb=" O ALA W 214 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N HIS W 219 " --> pdb=" O LEU W 215 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ILE W 220 " --> pdb=" O ASP W 216 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLN W 222 " --> pdb=" O MET W 218 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASP W 224 " --> pdb=" O ILE W 220 " (cutoff:3.500A) Processing helix chain 'W' and resid 229 through 242 removed outlier: 3.912A pdb=" N GLU W 235 " --> pdb=" O GLU W 231 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N GLN W 239 " --> pdb=" O GLU W 235 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N VAL W 240 " --> pdb=" O ALA W 236 " (cutoff:3.500A) Processing helix chain 'W' and resid 246 through 256 Processing helix chain 'W' and resid 264 through 282 removed outlier: 3.802A pdb=" N THR W 274 " --> pdb=" O LEU W 270 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N LEU W 275 " --> pdb=" O ARG W 271 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG W 278 " --> pdb=" O THR W 274 " (cutoff:3.500A) Processing helix chain 'W' and resid 286 through 288 No H-bonds generated for 'chain 'W' and resid 286 through 288' Processing helix chain 'W' and resid 289 through 302 removed outlier: 3.603A pdb=" N LEU W 295 " --> pdb=" O ASP W 291 " (cutoff:3.500A) Processing helix chain 'W' and resid 305 through 318 removed outlier: 3.560A pdb=" N ARG W 311 " --> pdb=" O MET W 307 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ASP W 317 " --> pdb=" O ARG W 313 " (cutoff:3.500A) Processing helix chain 'W' and resid 323 through 336 removed outlier: 3.740A pdb=" N GLU W 334 " --> pdb=" O VAL W 330 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N GLU W 336 " --> pdb=" O ARG W 332 " (cutoff:3.500A) Processing helix chain 'X' and resid 180 through 194 removed outlier: 3.917A pdb=" N GLU X 186 " --> pdb=" O GLU X 182 " (cutoff:3.500A) Processing helix chain 'X' and resid 198 through 210 removed outlier: 3.709A pdb=" N SER X 209 " --> pdb=" O TRP X 205 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N LEU X 210 " --> pdb=" O LEU X 206 " (cutoff:3.500A) Processing helix chain 'X' and resid 213 through 224 removed outlier: 3.745A pdb=" N LEU X 217 " --> pdb=" O PRO X 213 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N MET X 218 " --> pdb=" O ALA X 214 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N HIS X 219 " --> pdb=" O LEU X 215 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ILE X 220 " --> pdb=" O ASP X 216 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLN X 222 " --> pdb=" O MET X 218 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASP X 224 " --> pdb=" O ILE X 220 " (cutoff:3.500A) Processing helix chain 'X' and resid 229 through 242 removed outlier: 3.912A pdb=" N GLU X 235 " --> pdb=" O GLU X 231 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN X 239 " --> pdb=" O GLU X 235 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N VAL X 240 " --> pdb=" O ALA X 236 " (cutoff:3.500A) Processing helix chain 'X' and resid 246 through 256 Processing helix chain 'X' and resid 264 through 282 removed outlier: 3.802A pdb=" N THR X 274 " --> pdb=" O LEU X 270 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N LEU X 275 " --> pdb=" O ARG X 271 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG X 278 " --> pdb=" O THR X 274 " (cutoff:3.500A) Processing helix chain 'X' and resid 286 through 288 No H-bonds generated for 'chain 'X' and resid 286 through 288' Processing helix chain 'X' and resid 289 through 302 removed outlier: 3.602A pdb=" N LEU X 295 " --> pdb=" O ASP X 291 " (cutoff:3.500A) Processing helix chain 'X' and resid 305 through 318 removed outlier: 3.559A pdb=" N ARG X 311 " --> pdb=" O MET X 307 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ASP X 317 " --> pdb=" O ARG X 313 " (cutoff:3.500A) Processing helix chain 'X' and resid 323 through 336 removed outlier: 3.740A pdb=" N GLU X 334 " --> pdb=" O VAL X 330 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N GLU X 336 " --> pdb=" O ARG X 332 " (cutoff:3.500A) Processing helix chain 'Y' and resid 180 through 194 removed outlier: 3.918A pdb=" N GLU Y 186 " --> pdb=" O GLU Y 182 " (cutoff:3.500A) Processing helix chain 'Y' and resid 198 through 210 removed outlier: 3.708A pdb=" N SER Y 209 " --> pdb=" O TRP Y 205 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N LEU Y 210 " --> pdb=" O LEU Y 206 " (cutoff:3.500A) Processing helix chain 'Y' and resid 213 through 224 removed outlier: 3.745A pdb=" N LEU Y 217 " --> pdb=" O PRO Y 213 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N MET Y 218 " --> pdb=" O ALA Y 214 " (cutoff:3.500A) removed outlier: 4.687A pdb=" N HIS Y 219 " --> pdb=" O LEU Y 215 " (cutoff:3.500A) removed outlier: 4.212A pdb=" N ILE Y 220 " --> pdb=" O ASP Y 216 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLN Y 222 " --> pdb=" O MET Y 218 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ASP Y 224 " --> pdb=" O ILE Y 220 " (cutoff:3.500A) Processing helix chain 'Y' and resid 229 through 242 removed outlier: 3.911A pdb=" N GLU Y 235 " --> pdb=" O GLU Y 231 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN Y 239 " --> pdb=" O GLU Y 235 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N VAL Y 240 " --> pdb=" O ALA Y 236 " (cutoff:3.500A) Processing helix chain 'Y' and resid 246 through 256 Processing helix chain 'Y' and resid 264 through 282 removed outlier: 3.802A pdb=" N THR Y 274 " --> pdb=" O LEU Y 270 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N LEU Y 275 " --> pdb=" O ARG Y 271 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ARG Y 278 " --> pdb=" O THR Y 274 " (cutoff:3.500A) Processing helix chain 'Y' and resid 286 through 288 No H-bonds generated for 'chain 'Y' and resid 286 through 288' Processing helix chain 'Y' and resid 289 through 302 removed outlier: 3.602A pdb=" N LEU Y 295 " --> pdb=" O ASP Y 291 " (cutoff:3.500A) Processing helix chain 'Y' and resid 305 through 318 removed outlier: 3.559A pdb=" N ARG Y 311 " --> pdb=" O MET Y 307 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ASP Y 317 " --> pdb=" O ARG Y 313 " (cutoff:3.500A) Processing helix chain 'Y' and resid 323 through 336 removed outlier: 3.740A pdb=" N GLU Y 334 " --> pdb=" O VAL Y 330 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N GLU Y 336 " --> pdb=" O ARG Y 332 " (cutoff:3.500A) Processing helix chain 'Z' and resid 180 through 194 removed outlier: 3.917A pdb=" N GLU Z 186 " --> pdb=" O GLU Z 182 " (cutoff:3.500A) Processing helix chain 'Z' and resid 198 through 210 removed outlier: 3.709A pdb=" N SER Z 209 " --> pdb=" O TRP Z 205 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N LEU Z 210 " --> pdb=" O LEU Z 206 " (cutoff:3.500A) Processing helix chain 'Z' and resid 213 through 224 removed outlier: 3.745A pdb=" N LEU Z 217 " --> pdb=" O PRO Z 213 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N MET Z 218 " --> pdb=" O ALA Z 214 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N HIS Z 219 " --> pdb=" O LEU Z 215 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ILE Z 220 " --> pdb=" O ASP Z 216 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLN Z 222 " --> pdb=" O MET Z 218 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASP Z 224 " --> pdb=" O ILE Z 220 " (cutoff:3.500A) Processing helix chain 'Z' and resid 229 through 242 removed outlier: 3.911A pdb=" N GLU Z 235 " --> pdb=" O GLU Z 231 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN Z 239 " --> pdb=" O GLU Z 235 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N VAL Z 240 " --> pdb=" O ALA Z 236 " (cutoff:3.500A) Processing helix chain 'Z' and resid 246 through 256 Processing helix chain 'Z' and resid 264 through 282 removed outlier: 3.802A pdb=" N THR Z 274 " --> pdb=" O LEU Z 270 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N LEU Z 275 " --> pdb=" O ARG Z 271 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG Z 278 " --> pdb=" O THR Z 274 " (cutoff:3.500A) Processing helix chain 'Z' and resid 286 through 288 No H-bonds generated for 'chain 'Z' and resid 286 through 288' Processing helix chain 'Z' and resid 289 through 302 removed outlier: 3.602A pdb=" N LEU Z 295 " --> pdb=" O ASP Z 291 " (cutoff:3.500A) Processing helix chain 'Z' and resid 305 through 318 removed outlier: 3.559A pdb=" N ARG Z 311 " --> pdb=" O MET Z 307 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ASP Z 317 " --> pdb=" O ARG Z 313 " (cutoff:3.500A) Processing helix chain 'Z' and resid 323 through 336 removed outlier: 3.740A pdb=" N GLU Z 334 " --> pdb=" O VAL Z 330 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N GLU Z 336 " --> pdb=" O ARG Z 332 " (cutoff:3.500A) Processing helix chain '0' and resid 180 through 194 removed outlier: 3.918A pdb=" N GLU 0 186 " --> pdb=" O GLU 0 182 " (cutoff:3.500A) Processing helix chain '0' and resid 198 through 210 removed outlier: 3.708A pdb=" N SER 0 209 " --> pdb=" O TRP 0 205 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N LEU 0 210 " --> pdb=" O LEU 0 206 " (cutoff:3.500A) Processing helix chain '0' and resid 213 through 224 removed outlier: 3.745A pdb=" N LEU 0 217 " --> pdb=" O PRO 0 213 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N MET 0 218 " --> pdb=" O ALA 0 214 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N HIS 0 219 " --> pdb=" O LEU 0 215 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ILE 0 220 " --> pdb=" O ASP 0 216 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N GLN 0 222 " --> pdb=" O MET 0 218 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ASP 0 224 " --> pdb=" O ILE 0 220 " (cutoff:3.500A) Processing helix chain '0' and resid 229 through 242 removed outlier: 3.912A pdb=" N GLU 0 235 " --> pdb=" O GLU 0 231 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN 0 239 " --> pdb=" O GLU 0 235 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N VAL 0 240 " --> pdb=" O ALA 0 236 " (cutoff:3.500A) Processing helix chain '0' and resid 246 through 256 Processing helix chain '0' and resid 264 through 282 removed outlier: 3.803A pdb=" N THR 0 274 " --> pdb=" O LEU 0 270 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N LEU 0 275 " --> pdb=" O ARG 0 271 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG 0 278 " --> pdb=" O THR 0 274 " (cutoff:3.500A) Processing helix chain '0' and resid 286 through 288 No H-bonds generated for 'chain '0' and resid 286 through 288' Processing helix chain '0' and resid 289 through 302 removed outlier: 3.602A pdb=" N LEU 0 295 " --> pdb=" O ASP 0 291 " (cutoff:3.500A) Processing helix chain '0' and resid 305 through 318 removed outlier: 3.560A pdb=" N ARG 0 311 " --> pdb=" O MET 0 307 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ASP 0 317 " --> pdb=" O ARG 0 313 " (cutoff:3.500A) Processing helix chain '0' and resid 323 through 336 removed outlier: 3.740A pdb=" N GLU 0 334 " --> pdb=" O VAL 0 330 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N GLU 0 336 " --> pdb=" O ARG 0 332 " (cutoff:3.500A) Processing helix chain '2' and resid 180 through 194 removed outlier: 3.917A pdb=" N GLU 2 186 " --> pdb=" O GLU 2 182 " (cutoff:3.500A) Processing helix chain '2' and resid 198 through 210 removed outlier: 3.708A pdb=" N SER 2 209 " --> pdb=" O TRP 2 205 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N LEU 2 210 " --> pdb=" O LEU 2 206 " (cutoff:3.500A) Processing helix chain '2' and resid 213 through 224 removed outlier: 3.746A pdb=" N LEU 2 217 " --> pdb=" O PRO 2 213 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N MET 2 218 " --> pdb=" O ALA 2 214 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N HIS 2 219 " --> pdb=" O LEU 2 215 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ILE 2 220 " --> pdb=" O ASP 2 216 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLN 2 222 " --> pdb=" O MET 2 218 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASP 2 224 " --> pdb=" O ILE 2 220 " (cutoff:3.500A) Processing helix chain '2' and resid 229 through 242 removed outlier: 3.912A pdb=" N GLU 2 235 " --> pdb=" O GLU 2 231 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN 2 239 " --> pdb=" O GLU 2 235 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N VAL 2 240 " --> pdb=" O ALA 2 236 " (cutoff:3.500A) Processing helix chain '2' and resid 246 through 256 Processing helix chain '2' and resid 264 through 282 removed outlier: 3.801A pdb=" N THR 2 274 " --> pdb=" O LEU 2 270 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N LEU 2 275 " --> pdb=" O ARG 2 271 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG 2 278 " --> pdb=" O THR 2 274 " (cutoff:3.500A) Processing helix chain '2' and resid 286 through 288 No H-bonds generated for 'chain '2' and resid 286 through 288' Processing helix chain '2' and resid 289 through 302 removed outlier: 3.603A pdb=" N LEU 2 295 " --> pdb=" O ASP 2 291 " (cutoff:3.500A) Processing helix chain '2' and resid 305 through 318 removed outlier: 3.559A pdb=" N ARG 2 311 " --> pdb=" O MET 2 307 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ASP 2 317 " --> pdb=" O ARG 2 313 " (cutoff:3.500A) Processing helix chain '2' and resid 323 through 336 removed outlier: 3.740A pdb=" N GLU 2 334 " --> pdb=" O VAL 2 330 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N GLU 2 336 " --> pdb=" O ARG 2 332 " (cutoff:3.500A) Processing helix chain '3' and resid 180 through 194 removed outlier: 3.917A pdb=" N GLU 3 186 " --> pdb=" O GLU 3 182 " (cutoff:3.500A) Processing helix chain '3' and resid 198 through 210 removed outlier: 3.708A pdb=" N SER 3 209 " --> pdb=" O TRP 3 205 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N LEU 3 210 " --> pdb=" O LEU 3 206 " (cutoff:3.500A) Processing helix chain '3' and resid 213 through 224 removed outlier: 3.746A pdb=" N LEU 3 217 " --> pdb=" O PRO 3 213 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N MET 3 218 " --> pdb=" O ALA 3 214 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N HIS 3 219 " --> pdb=" O LEU 3 215 " (cutoff:3.500A) removed outlier: 4.214A pdb=" N ILE 3 220 " --> pdb=" O ASP 3 216 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLN 3 222 " --> pdb=" O MET 3 218 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ASP 3 224 " --> pdb=" O ILE 3 220 " (cutoff:3.500A) Processing helix chain '3' and resid 229 through 242 removed outlier: 3.912A pdb=" N GLU 3 235 " --> pdb=" O GLU 3 231 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN 3 239 " --> pdb=" O GLU 3 235 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N VAL 3 240 " --> pdb=" O ALA 3 236 " (cutoff:3.500A) Processing helix chain '3' and resid 246 through 256 Processing helix chain '3' and resid 264 through 282 removed outlier: 3.802A pdb=" N THR 3 274 " --> pdb=" O LEU 3 270 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N LEU 3 275 " --> pdb=" O ARG 3 271 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG 3 278 " --> pdb=" O THR 3 274 " (cutoff:3.500A) Processing helix chain '3' and resid 286 through 288 No H-bonds generated for 'chain '3' and resid 286 through 288' Processing helix chain '3' and resid 289 through 302 removed outlier: 3.603A pdb=" N LEU 3 295 " --> pdb=" O ASP 3 291 " (cutoff:3.500A) Processing helix chain '3' and resid 305 through 318 removed outlier: 3.559A pdb=" N ARG 3 311 " --> pdb=" O MET 3 307 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ASP 3 317 " --> pdb=" O ARG 3 313 " (cutoff:3.500A) Processing helix chain '3' and resid 323 through 336 removed outlier: 3.740A pdb=" N GLU 3 334 " --> pdb=" O VAL 3 330 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N GLU 3 336 " --> pdb=" O ARG 3 332 " (cutoff:3.500A) Processing helix chain '4' and resid 180 through 194 removed outlier: 3.918A pdb=" N GLU 4 186 " --> pdb=" O GLU 4 182 " (cutoff:3.500A) Processing helix chain '4' and resid 198 through 210 removed outlier: 3.709A pdb=" N SER 4 209 " --> pdb=" O TRP 4 205 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N LEU 4 210 " --> pdb=" O LEU 4 206 " (cutoff:3.500A) Processing helix chain '4' and resid 213 through 224 removed outlier: 3.745A pdb=" N LEU 4 217 " --> pdb=" O PRO 4 213 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N MET 4 218 " --> pdb=" O ALA 4 214 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N HIS 4 219 " --> pdb=" O LEU 4 215 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ILE 4 220 " --> pdb=" O ASP 4 216 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLN 4 222 " --> pdb=" O MET 4 218 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASP 4 224 " --> pdb=" O ILE 4 220 " (cutoff:3.500A) Processing helix chain '4' and resid 229 through 242 removed outlier: 3.912A pdb=" N GLU 4 235 " --> pdb=" O GLU 4 231 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN 4 239 " --> pdb=" O GLU 4 235 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N VAL 4 240 " --> pdb=" O ALA 4 236 " (cutoff:3.500A) Processing helix chain '4' and resid 246 through 256 Processing helix chain '4' and resid 264 through 282 removed outlier: 3.802A pdb=" N THR 4 274 " --> pdb=" O LEU 4 270 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N LEU 4 275 " --> pdb=" O ARG 4 271 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ARG 4 278 " --> pdb=" O THR 4 274 " (cutoff:3.500A) Processing helix chain '4' and resid 286 through 288 No H-bonds generated for 'chain '4' and resid 286 through 288' Processing helix chain '4' and resid 289 through 302 removed outlier: 3.602A pdb=" N LEU 4 295 " --> pdb=" O ASP 4 291 " (cutoff:3.500A) Processing helix chain '4' and resid 305 through 318 removed outlier: 3.560A pdb=" N ARG 4 311 " --> pdb=" O MET 4 307 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ASP 4 317 " --> pdb=" O ARG 4 313 " (cutoff:3.500A) Processing helix chain '4' and resid 323 through 336 removed outlier: 3.740A pdb=" N GLU 4 334 " --> pdb=" O VAL 4 330 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N GLU 4 336 " --> pdb=" O ARG 4 332 " (cutoff:3.500A) Processing helix chain '5' and resid 180 through 194 removed outlier: 3.917A pdb=" N GLU 5 186 " --> pdb=" O GLU 5 182 " (cutoff:3.500A) Processing helix chain '5' and resid 198 through 210 removed outlier: 3.708A pdb=" N SER 5 209 " --> pdb=" O TRP 5 205 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N LEU 5 210 " --> pdb=" O LEU 5 206 " (cutoff:3.500A) Processing helix chain '5' and resid 213 through 224 removed outlier: 3.745A pdb=" N LEU 5 217 " --> pdb=" O PRO 5 213 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N MET 5 218 " --> pdb=" O ALA 5 214 " (cutoff:3.500A) removed outlier: 4.689A pdb=" N HIS 5 219 " --> pdb=" O LEU 5 215 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ILE 5 220 " --> pdb=" O ASP 5 216 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLN 5 222 " --> pdb=" O MET 5 218 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASP 5 224 " --> pdb=" O ILE 5 220 " (cutoff:3.500A) Processing helix chain '5' and resid 229 through 242 removed outlier: 3.912A pdb=" N GLU 5 235 " --> pdb=" O GLU 5 231 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN 5 239 " --> pdb=" O GLU 5 235 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N VAL 5 240 " --> pdb=" O ALA 5 236 " (cutoff:3.500A) Processing helix chain '5' and resid 246 through 256 Processing helix chain '5' and resid 264 through 282 removed outlier: 3.801A pdb=" N THR 5 274 " --> pdb=" O LEU 5 270 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N LEU 5 275 " --> pdb=" O ARG 5 271 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG 5 278 " --> pdb=" O THR 5 274 " (cutoff:3.500A) Processing helix chain '5' and resid 286 through 288 No H-bonds generated for 'chain '5' and resid 286 through 288' Processing helix chain '5' and resid 289 through 302 removed outlier: 3.603A pdb=" N LEU 5 295 " --> pdb=" O ASP 5 291 " (cutoff:3.500A) Processing helix chain '5' and resid 305 through 318 removed outlier: 3.558A pdb=" N ARG 5 311 " --> pdb=" O MET 5 307 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ASP 5 317 " --> pdb=" O ARG 5 313 " (cutoff:3.500A) Processing helix chain '5' and resid 323 through 336 removed outlier: 3.739A pdb=" N GLU 5 334 " --> pdb=" O VAL 5 330 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N GLU 5 336 " --> pdb=" O ARG 5 332 " (cutoff:3.500A) Processing helix chain '6' and resid 180 through 194 removed outlier: 3.917A pdb=" N GLU 6 186 " --> pdb=" O GLU 6 182 " (cutoff:3.500A) Processing helix chain '6' and resid 198 through 210 removed outlier: 3.708A pdb=" N SER 6 209 " --> pdb=" O TRP 6 205 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N LEU 6 210 " --> pdb=" O LEU 6 206 " (cutoff:3.500A) Processing helix chain '6' and resid 213 through 224 removed outlier: 3.745A pdb=" N LEU 6 217 " --> pdb=" O PRO 6 213 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N MET 6 218 " --> pdb=" O ALA 6 214 " (cutoff:3.500A) removed outlier: 4.689A pdb=" N HIS 6 219 " --> pdb=" O LEU 6 215 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ILE 6 220 " --> pdb=" O ASP 6 216 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLN 6 222 " --> pdb=" O MET 6 218 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASP 6 224 " --> pdb=" O ILE 6 220 " (cutoff:3.500A) Processing helix chain '6' and resid 229 through 242 removed outlier: 3.912A pdb=" N GLU 6 235 " --> pdb=" O GLU 6 231 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN 6 239 " --> pdb=" O GLU 6 235 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N VAL 6 240 " --> pdb=" O ALA 6 236 " (cutoff:3.500A) Processing helix chain '6' and resid 246 through 256 Processing helix chain '6' and resid 264 through 282 removed outlier: 3.802A pdb=" N THR 6 274 " --> pdb=" O LEU 6 270 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N LEU 6 275 " --> pdb=" O ARG 6 271 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ARG 6 278 " --> pdb=" O THR 6 274 " (cutoff:3.500A) Processing helix chain '6' and resid 286 through 288 No H-bonds generated for 'chain '6' and resid 286 through 288' Processing helix chain '6' and resid 289 through 302 removed outlier: 3.602A pdb=" N LEU 6 295 " --> pdb=" O ASP 6 291 " (cutoff:3.500A) Processing helix chain '6' and resid 305 through 318 removed outlier: 3.560A pdb=" N ARG 6 311 " --> pdb=" O MET 6 307 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ASP 6 317 " --> pdb=" O ARG 6 313 " (cutoff:3.500A) Processing helix chain '6' and resid 323 through 336 removed outlier: 3.739A pdb=" N GLU 6 334 " --> pdb=" O VAL 6 330 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N GLU 6 336 " --> pdb=" O ARG 6 332 " (cutoff:3.500A) Processing helix chain '7' and resid 180 through 194 removed outlier: 3.918A pdb=" N GLU 7 186 " --> pdb=" O GLU 7 182 " (cutoff:3.500A) Processing helix chain '7' and resid 198 through 210 removed outlier: 3.708A pdb=" N SER 7 209 " --> pdb=" O TRP 7 205 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N LEU 7 210 " --> pdb=" O LEU 7 206 " (cutoff:3.500A) Processing helix chain '7' and resid 213 through 224 removed outlier: 3.744A pdb=" N LEU 7 217 " --> pdb=" O PRO 7 213 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N MET 7 218 " --> pdb=" O ALA 7 214 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N HIS 7 219 " --> pdb=" O LEU 7 215 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ILE 7 220 " --> pdb=" O ASP 7 216 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N GLN 7 222 " --> pdb=" O MET 7 218 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ASP 7 224 " --> pdb=" O ILE 7 220 " (cutoff:3.500A) Processing helix chain '7' and resid 229 through 242 removed outlier: 3.911A pdb=" N GLU 7 235 " --> pdb=" O GLU 7 231 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N GLN 7 239 " --> pdb=" O GLU 7 235 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N VAL 7 240 " --> pdb=" O ALA 7 236 " (cutoff:3.500A) Processing helix chain '7' and resid 246 through 256 Processing helix chain '7' and resid 264 through 282 removed outlier: 3.802A pdb=" N THR 7 274 " --> pdb=" O LEU 7 270 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N LEU 7 275 " --> pdb=" O ARG 7 271 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ARG 7 278 " --> pdb=" O THR 7 274 " (cutoff:3.500A) Processing helix chain '7' and resid 286 through 288 No H-bonds generated for 'chain '7' and resid 286 through 288' Processing helix chain '7' and resid 289 through 302 removed outlier: 3.603A pdb=" N LEU 7 295 " --> pdb=" O ASP 7 291 " (cutoff:3.500A) Processing helix chain '7' and resid 305 through 318 removed outlier: 3.559A pdb=" N ARG 7 311 " --> pdb=" O MET 7 307 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ASP 7 317 " --> pdb=" O ARG 7 313 " (cutoff:3.500A) Processing helix chain '7' and resid 323 through 336 removed outlier: 3.740A pdb=" N GLU 7 334 " --> pdb=" O VAL 7 330 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N GLU 7 336 " --> pdb=" O ARG 7 332 " (cutoff:3.500A) Processing helix chain '8' and resid 180 through 194 removed outlier: 3.917A pdb=" N GLU 8 186 " --> pdb=" O GLU 8 182 " (cutoff:3.500A) Processing helix chain '8' and resid 198 through 210 removed outlier: 3.709A pdb=" N SER 8 209 " --> pdb=" O TRP 8 205 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N LEU 8 210 " --> pdb=" O LEU 8 206 " (cutoff:3.500A) Processing helix chain '8' and resid 213 through 224 removed outlier: 3.745A pdb=" N LEU 8 217 " --> pdb=" O PRO 8 213 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N MET 8 218 " --> pdb=" O ALA 8 214 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N HIS 8 219 " --> pdb=" O LEU 8 215 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ILE 8 220 " --> pdb=" O ASP 8 216 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N GLN 8 222 " --> pdb=" O MET 8 218 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASP 8 224 " --> pdb=" O ILE 8 220 " (cutoff:3.500A) Processing helix chain '8' and resid 229 through 242 removed outlier: 3.911A pdb=" N GLU 8 235 " --> pdb=" O GLU 8 231 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN 8 239 " --> pdb=" O GLU 8 235 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N VAL 8 240 " --> pdb=" O ALA 8 236 " (cutoff:3.500A) Processing helix chain '8' and resid 246 through 256 Processing helix chain '8' and resid 264 through 282 removed outlier: 3.802A pdb=" N THR 8 274 " --> pdb=" O LEU 8 270 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N LEU 8 275 " --> pdb=" O ARG 8 271 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG 8 278 " --> pdb=" O THR 8 274 " (cutoff:3.500A) Processing helix chain '8' and resid 286 through 288 No H-bonds generated for 'chain '8' and resid 286 through 288' Processing helix chain '8' and resid 289 through 302 removed outlier: 3.603A pdb=" N LEU 8 295 " --> pdb=" O ASP 8 291 " (cutoff:3.500A) Processing helix chain '8' and resid 305 through 318 removed outlier: 3.559A pdb=" N ARG 8 311 " --> pdb=" O MET 8 307 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ASP 8 317 " --> pdb=" O ARG 8 313 " (cutoff:3.500A) Processing helix chain '8' and resid 323 through 336 removed outlier: 3.740A pdb=" N GLU 8 334 " --> pdb=" O VAL 8 330 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N GLU 8 336 " --> pdb=" O ARG 8 332 " (cutoff:3.500A) Processing helix chain '9' and resid 180 through 194 removed outlier: 3.917A pdb=" N GLU 9 186 " --> pdb=" O GLU 9 182 " (cutoff:3.500A) Processing helix chain '9' and resid 198 through 210 removed outlier: 3.709A pdb=" N SER 9 209 " --> pdb=" O TRP 9 205 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N LEU 9 210 " --> pdb=" O LEU 9 206 " (cutoff:3.500A) Processing helix chain '9' and resid 213 through 224 removed outlier: 3.745A pdb=" N LEU 9 217 " --> pdb=" O PRO 9 213 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N MET 9 218 " --> pdb=" O ALA 9 214 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N HIS 9 219 " --> pdb=" O LEU 9 215 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ILE 9 220 " --> pdb=" O ASP 9 216 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N GLN 9 222 " --> pdb=" O MET 9 218 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ASP 9 224 " --> pdb=" O ILE 9 220 " (cutoff:3.500A) Processing helix chain '9' and resid 229 through 242 removed outlier: 3.913A pdb=" N GLU 9 235 " --> pdb=" O GLU 9 231 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN 9 239 " --> pdb=" O GLU 9 235 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N VAL 9 240 " --> pdb=" O ALA 9 236 " (cutoff:3.500A) Processing helix chain '9' and resid 246 through 256 Processing helix chain '9' and resid 264 through 282 removed outlier: 3.802A pdb=" N THR 9 274 " --> pdb=" O LEU 9 270 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N LEU 9 275 " --> pdb=" O ARG 9 271 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ARG 9 278 " --> pdb=" O THR 9 274 " (cutoff:3.500A) Processing helix chain '9' and resid 286 through 288 No H-bonds generated for 'chain '9' and resid 286 through 288' Processing helix chain '9' and resid 289 through 302 removed outlier: 3.603A pdb=" N LEU 9 295 " --> pdb=" O ASP 9 291 " (cutoff:3.500A) Processing helix chain '9' and resid 305 through 318 removed outlier: 3.559A pdb=" N ARG 9 311 " --> pdb=" O MET 9 307 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ASP 9 317 " --> pdb=" O ARG 9 313 " (cutoff:3.500A) Processing helix chain '9' and resid 323 through 336 removed outlier: 3.740A pdb=" N GLU 9 334 " --> pdb=" O VAL 9 330 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N GLU 9 336 " --> pdb=" O ARG 9 332 " (cutoff:3.500A) Processing helix chain 'a' and resid 180 through 194 removed outlier: 3.918A pdb=" N GLU a 186 " --> pdb=" O GLU a 182 " (cutoff:3.500A) Processing helix chain 'a' and resid 198 through 210 removed outlier: 3.708A pdb=" N SER a 209 " --> pdb=" O TRP a 205 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N LEU a 210 " --> pdb=" O LEU a 206 " (cutoff:3.500A) Processing helix chain 'a' and resid 213 through 224 removed outlier: 3.745A pdb=" N LEU a 217 " --> pdb=" O PRO a 213 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N MET a 218 " --> pdb=" O ALA a 214 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N HIS a 219 " --> pdb=" O LEU a 215 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ILE a 220 " --> pdb=" O ASP a 216 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N GLN a 222 " --> pdb=" O MET a 218 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASP a 224 " --> pdb=" O ILE a 220 " (cutoff:3.500A) Processing helix chain 'a' and resid 229 through 242 removed outlier: 3.912A pdb=" N GLU a 235 " --> pdb=" O GLU a 231 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN a 239 " --> pdb=" O GLU a 235 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N VAL a 240 " --> pdb=" O ALA a 236 " (cutoff:3.500A) Processing helix chain 'a' and resid 246 through 256 Processing helix chain 'a' and resid 264 through 282 removed outlier: 3.801A pdb=" N THR a 274 " --> pdb=" O LEU a 270 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N LEU a 275 " --> pdb=" O ARG a 271 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ARG a 278 " --> pdb=" O THR a 274 " (cutoff:3.500A) Processing helix chain 'a' and resid 286 through 288 No H-bonds generated for 'chain 'a' and resid 286 through 288' Processing helix chain 'a' and resid 289 through 302 removed outlier: 3.603A pdb=" N LEU a 295 " --> pdb=" O ASP a 291 " (cutoff:3.500A) Processing helix chain 'a' and resid 305 through 318 removed outlier: 3.559A pdb=" N ARG a 311 " --> pdb=" O MET a 307 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ASP a 317 " --> pdb=" O ARG a 313 " (cutoff:3.500A) Processing helix chain 'a' and resid 323 through 336 removed outlier: 3.739A pdb=" N GLU a 334 " --> pdb=" O VAL a 330 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N GLU a 336 " --> pdb=" O ARG a 332 " (cutoff:3.500A) Processing helix chain 'b' and resid 180 through 194 removed outlier: 3.918A pdb=" N GLU b 186 " --> pdb=" O GLU b 182 " (cutoff:3.500A) Processing helix chain 'b' and resid 198 through 210 removed outlier: 3.709A pdb=" N SER b 209 " --> pdb=" O TRP b 205 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N LEU b 210 " --> pdb=" O LEU b 206 " (cutoff:3.500A) Processing helix chain 'b' and resid 213 through 224 removed outlier: 3.746A pdb=" N LEU b 217 " --> pdb=" O PRO b 213 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N MET b 218 " --> pdb=" O ALA b 214 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N HIS b 219 " --> pdb=" O LEU b 215 " (cutoff:3.500A) removed outlier: 4.214A pdb=" N ILE b 220 " --> pdb=" O ASP b 216 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLN b 222 " --> pdb=" O MET b 218 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASP b 224 " --> pdb=" O ILE b 220 " (cutoff:3.500A) Processing helix chain 'b' and resid 229 through 242 removed outlier: 3.912A pdb=" N GLU b 235 " --> pdb=" O GLU b 231 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN b 239 " --> pdb=" O GLU b 235 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N VAL b 240 " --> pdb=" O ALA b 236 " (cutoff:3.500A) Processing helix chain 'b' and resid 246 through 256 Processing helix chain 'b' and resid 264 through 282 removed outlier: 3.802A pdb=" N THR b 274 " --> pdb=" O LEU b 270 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N LEU b 275 " --> pdb=" O ARG b 271 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG b 278 " --> pdb=" O THR b 274 " (cutoff:3.500A) Processing helix chain 'b' and resid 286 through 288 No H-bonds generated for 'chain 'b' and resid 286 through 288' Processing helix chain 'b' and resid 289 through 302 removed outlier: 3.602A pdb=" N LEU b 295 " --> pdb=" O ASP b 291 " (cutoff:3.500A) Processing helix chain 'b' and resid 305 through 318 removed outlier: 3.559A pdb=" N ARG b 311 " --> pdb=" O MET b 307 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ASP b 317 " --> pdb=" O ARG b 313 " (cutoff:3.500A) Processing helix chain 'b' and resid 323 through 336 removed outlier: 3.740A pdb=" N GLU b 334 " --> pdb=" O VAL b 330 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N GLU b 336 " --> pdb=" O ARG b 332 " (cutoff:3.500A) Processing helix chain 'c' and resid 180 through 194 removed outlier: 3.918A pdb=" N GLU c 186 " --> pdb=" O GLU c 182 " (cutoff:3.500A) Processing helix chain 'c' and resid 198 through 210 removed outlier: 3.708A pdb=" N SER c 209 " --> pdb=" O TRP c 205 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N LEU c 210 " --> pdb=" O LEU c 206 " (cutoff:3.500A) Processing helix chain 'c' and resid 213 through 224 removed outlier: 3.745A pdb=" N LEU c 217 " --> pdb=" O PRO c 213 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N MET c 218 " --> pdb=" O ALA c 214 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N HIS c 219 " --> pdb=" O LEU c 215 " (cutoff:3.500A) removed outlier: 4.214A pdb=" N ILE c 220 " --> pdb=" O ASP c 216 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLN c 222 " --> pdb=" O MET c 218 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ASP c 224 " --> pdb=" O ILE c 220 " (cutoff:3.500A) Processing helix chain 'c' and resid 229 through 242 removed outlier: 3.913A pdb=" N GLU c 235 " --> pdb=" O GLU c 231 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN c 239 " --> pdb=" O GLU c 235 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N VAL c 240 " --> pdb=" O ALA c 236 " (cutoff:3.500A) Processing helix chain 'c' and resid 246 through 256 Processing helix chain 'c' and resid 264 through 282 removed outlier: 3.802A pdb=" N THR c 274 " --> pdb=" O LEU c 270 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N LEU c 275 " --> pdb=" O ARG c 271 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ARG c 278 " --> pdb=" O THR c 274 " (cutoff:3.500A) Processing helix chain 'c' and resid 286 through 288 No H-bonds generated for 'chain 'c' and resid 286 through 288' Processing helix chain 'c' and resid 289 through 302 removed outlier: 3.603A pdb=" N LEU c 295 " --> pdb=" O ASP c 291 " (cutoff:3.500A) Processing helix chain 'c' and resid 305 through 318 removed outlier: 3.559A pdb=" N ARG c 311 " --> pdb=" O MET c 307 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ASP c 317 " --> pdb=" O ARG c 313 " (cutoff:3.500A) Processing helix chain 'c' and resid 323 through 336 removed outlier: 3.739A pdb=" N GLU c 334 " --> pdb=" O VAL c 330 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N GLU c 336 " --> pdb=" O ARG c 332 " (cutoff:3.500A) Processing helix chain 'd' and resid 180 through 194 removed outlier: 3.917A pdb=" N GLU d 186 " --> pdb=" O GLU d 182 " (cutoff:3.500A) Processing helix chain 'd' and resid 198 through 210 removed outlier: 3.708A pdb=" N SER d 209 " --> pdb=" O TRP d 205 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N LEU d 210 " --> pdb=" O LEU d 206 " (cutoff:3.500A) Processing helix chain 'd' and resid 213 through 224 removed outlier: 3.745A pdb=" N LEU d 217 " --> pdb=" O PRO d 213 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N MET d 218 " --> pdb=" O ALA d 214 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N HIS d 219 " --> pdb=" O LEU d 215 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ILE d 220 " --> pdb=" O ASP d 216 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLN d 222 " --> pdb=" O MET d 218 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASP d 224 " --> pdb=" O ILE d 220 " (cutoff:3.500A) Processing helix chain 'd' and resid 229 through 242 removed outlier: 3.912A pdb=" N GLU d 235 " --> pdb=" O GLU d 231 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN d 239 " --> pdb=" O GLU d 235 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N VAL d 240 " --> pdb=" O ALA d 236 " (cutoff:3.500A) Processing helix chain 'd' and resid 246 through 256 Processing helix chain 'd' and resid 264 through 282 removed outlier: 3.802A pdb=" N THR d 274 " --> pdb=" O LEU d 270 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N LEU d 275 " --> pdb=" O ARG d 271 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ARG d 278 " --> pdb=" O THR d 274 " (cutoff:3.500A) Processing helix chain 'd' and resid 286 through 288 No H-bonds generated for 'chain 'd' and resid 286 through 288' Processing helix chain 'd' and resid 289 through 302 removed outlier: 3.603A pdb=" N LEU d 295 " --> pdb=" O ASP d 291 " (cutoff:3.500A) Processing helix chain 'd' and resid 305 through 318 removed outlier: 3.559A pdb=" N ARG d 311 " --> pdb=" O MET d 307 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ASP d 317 " --> pdb=" O ARG d 313 " (cutoff:3.500A) Processing helix chain 'd' and resid 323 through 336 removed outlier: 3.739A pdb=" N GLU d 334 " --> pdb=" O VAL d 330 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N GLU d 336 " --> pdb=" O ARG d 332 " (cutoff:3.500A) Processing helix chain 'e' and resid 180 through 194 removed outlier: 3.917A pdb=" N GLU e 186 " --> pdb=" O GLU e 182 " (cutoff:3.500A) Processing helix chain 'e' and resid 198 through 210 removed outlier: 3.708A pdb=" N SER e 209 " --> pdb=" O TRP e 205 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N LEU e 210 " --> pdb=" O LEU e 206 " (cutoff:3.500A) Processing helix chain 'e' and resid 213 through 224 removed outlier: 3.745A pdb=" N LEU e 217 " --> pdb=" O PRO e 213 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N MET e 218 " --> pdb=" O ALA e 214 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N HIS e 219 " --> pdb=" O LEU e 215 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ILE e 220 " --> pdb=" O ASP e 216 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N GLN e 222 " --> pdb=" O MET e 218 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ASP e 224 " --> pdb=" O ILE e 220 " (cutoff:3.500A) Processing helix chain 'e' and resid 229 through 242 removed outlier: 3.912A pdb=" N GLU e 235 " --> pdb=" O GLU e 231 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN e 239 " --> pdb=" O GLU e 235 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N VAL e 240 " --> pdb=" O ALA e 236 " (cutoff:3.500A) Processing helix chain 'e' and resid 246 through 256 Processing helix chain 'e' and resid 264 through 282 removed outlier: 3.802A pdb=" N THR e 274 " --> pdb=" O LEU e 270 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N LEU e 275 " --> pdb=" O ARG e 271 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ARG e 278 " --> pdb=" O THR e 274 " (cutoff:3.500A) Processing helix chain 'e' and resid 286 through 288 No H-bonds generated for 'chain 'e' and resid 286 through 288' Processing helix chain 'e' and resid 289 through 302 removed outlier: 3.602A pdb=" N LEU e 295 " --> pdb=" O ASP e 291 " (cutoff:3.500A) Processing helix chain 'e' and resid 305 through 318 removed outlier: 3.559A pdb=" N ARG e 311 " --> pdb=" O MET e 307 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ASP e 317 " --> pdb=" O ARG e 313 " (cutoff:3.500A) Processing helix chain 'e' and resid 323 through 336 removed outlier: 3.740A pdb=" N GLU e 334 " --> pdb=" O VAL e 330 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N GLU e 336 " --> pdb=" O ARG e 332 " (cutoff:3.500A) Processing helix chain 'f' and resid 180 through 194 removed outlier: 3.917A pdb=" N GLU f 186 " --> pdb=" O GLU f 182 " (cutoff:3.500A) Processing helix chain 'f' and resid 198 through 210 removed outlier: 3.708A pdb=" N SER f 209 " --> pdb=" O TRP f 205 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N LEU f 210 " --> pdb=" O LEU f 206 " (cutoff:3.500A) Processing helix chain 'f' and resid 213 through 224 removed outlier: 3.746A pdb=" N LEU f 217 " --> pdb=" O PRO f 213 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N MET f 218 " --> pdb=" O ALA f 214 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N HIS f 219 " --> pdb=" O LEU f 215 " (cutoff:3.500A) removed outlier: 4.214A pdb=" N ILE f 220 " --> pdb=" O ASP f 216 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLN f 222 " --> pdb=" O MET f 218 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASP f 224 " --> pdb=" O ILE f 220 " (cutoff:3.500A) Processing helix chain 'f' and resid 229 through 242 removed outlier: 3.912A pdb=" N GLU f 235 " --> pdb=" O GLU f 231 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN f 239 " --> pdb=" O GLU f 235 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N VAL f 240 " --> pdb=" O ALA f 236 " (cutoff:3.500A) Processing helix chain 'f' and resid 246 through 256 Processing helix chain 'f' and resid 264 through 282 removed outlier: 3.801A pdb=" N THR f 274 " --> pdb=" O LEU f 270 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N LEU f 275 " --> pdb=" O ARG f 271 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG f 278 " --> pdb=" O THR f 274 " (cutoff:3.500A) Processing helix chain 'f' and resid 286 through 288 No H-bonds generated for 'chain 'f' and resid 286 through 288' Processing helix chain 'f' and resid 289 through 302 removed outlier: 3.602A pdb=" N LEU f 295 " --> pdb=" O ASP f 291 " (cutoff:3.500A) Processing helix chain 'f' and resid 305 through 318 removed outlier: 3.559A pdb=" N ARG f 311 " --> pdb=" O MET f 307 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ASP f 317 " --> pdb=" O ARG f 313 " (cutoff:3.500A) Processing helix chain 'f' and resid 323 through 336 removed outlier: 3.740A pdb=" N GLU f 334 " --> pdb=" O VAL f 330 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N GLU f 336 " --> pdb=" O ARG f 332 " (cutoff:3.500A) Processing helix chain 'g' and resid 180 through 194 removed outlier: 3.918A pdb=" N GLU g 186 " --> pdb=" O GLU g 182 " (cutoff:3.500A) Processing helix chain 'g' and resid 198 through 210 removed outlier: 3.708A pdb=" N SER g 209 " --> pdb=" O TRP g 205 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N LEU g 210 " --> pdb=" O LEU g 206 " (cutoff:3.500A) Processing helix chain 'g' and resid 213 through 224 removed outlier: 3.746A pdb=" N LEU g 217 " --> pdb=" O PRO g 213 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N MET g 218 " --> pdb=" O ALA g 214 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N HIS g 219 " --> pdb=" O LEU g 215 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ILE g 220 " --> pdb=" O ASP g 216 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLN g 222 " --> pdb=" O MET g 218 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASP g 224 " --> pdb=" O ILE g 220 " (cutoff:3.500A) Processing helix chain 'g' and resid 229 through 242 removed outlier: 3.912A pdb=" N GLU g 235 " --> pdb=" O GLU g 231 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN g 239 " --> pdb=" O GLU g 235 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N VAL g 240 " --> pdb=" O ALA g 236 " (cutoff:3.500A) Processing helix chain 'g' and resid 246 through 256 Processing helix chain 'g' and resid 264 through 282 removed outlier: 3.801A pdb=" N THR g 274 " --> pdb=" O LEU g 270 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N LEU g 275 " --> pdb=" O ARG g 271 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG g 278 " --> pdb=" O THR g 274 " (cutoff:3.500A) Processing helix chain 'g' and resid 286 through 288 No H-bonds generated for 'chain 'g' and resid 286 through 288' Processing helix chain 'g' and resid 289 through 302 removed outlier: 3.603A pdb=" N LEU g 295 " --> pdb=" O ASP g 291 " (cutoff:3.500A) Processing helix chain 'g' and resid 305 through 318 removed outlier: 3.559A pdb=" N ARG g 311 " --> pdb=" O MET g 307 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ASP g 317 " --> pdb=" O ARG g 313 " (cutoff:3.500A) Processing helix chain 'g' and resid 323 through 336 removed outlier: 3.740A pdb=" N GLU g 334 " --> pdb=" O VAL g 330 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N GLU g 336 " --> pdb=" O ARG g 332 " (cutoff:3.500A) Processing helix chain 'h' and resid 180 through 194 removed outlier: 3.917A pdb=" N GLU h 186 " --> pdb=" O GLU h 182 " (cutoff:3.500A) Processing helix chain 'h' and resid 198 through 210 removed outlier: 3.708A pdb=" N SER h 209 " --> pdb=" O TRP h 205 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N LEU h 210 " --> pdb=" O LEU h 206 " (cutoff:3.500A) Processing helix chain 'h' and resid 213 through 224 removed outlier: 3.745A pdb=" N LEU h 217 " --> pdb=" O PRO h 213 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N MET h 218 " --> pdb=" O ALA h 214 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N HIS h 219 " --> pdb=" O LEU h 215 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ILE h 220 " --> pdb=" O ASP h 216 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLN h 222 " --> pdb=" O MET h 218 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ASP h 224 " --> pdb=" O ILE h 220 " (cutoff:3.500A) Processing helix chain 'h' and resid 229 through 242 removed outlier: 3.912A pdb=" N GLU h 235 " --> pdb=" O GLU h 231 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN h 239 " --> pdb=" O GLU h 235 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N VAL h 240 " --> pdb=" O ALA h 236 " (cutoff:3.500A) Processing helix chain 'h' and resid 246 through 256 Processing helix chain 'h' and resid 264 through 282 removed outlier: 3.802A pdb=" N THR h 274 " --> pdb=" O LEU h 270 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N LEU h 275 " --> pdb=" O ARG h 271 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG h 278 " --> pdb=" O THR h 274 " (cutoff:3.500A) Processing helix chain 'h' and resid 286 through 288 No H-bonds generated for 'chain 'h' and resid 286 through 288' Processing helix chain 'h' and resid 289 through 302 removed outlier: 3.603A pdb=" N LEU h 295 " --> pdb=" O ASP h 291 " (cutoff:3.500A) Processing helix chain 'h' and resid 305 through 318 removed outlier: 3.558A pdb=" N ARG h 311 " --> pdb=" O MET h 307 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ASP h 317 " --> pdb=" O ARG h 313 " (cutoff:3.500A) Processing helix chain 'h' and resid 323 through 336 removed outlier: 3.740A pdb=" N GLU h 334 " --> pdb=" O VAL h 330 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N GLU h 336 " --> pdb=" O ARG h 332 " (cutoff:3.500A) Processing helix chain 'i' and resid 180 through 194 removed outlier: 3.918A pdb=" N GLU i 186 " --> pdb=" O GLU i 182 " (cutoff:3.500A) Processing helix chain 'i' and resid 198 through 210 removed outlier: 3.708A pdb=" N SER i 209 " --> pdb=" O TRP i 205 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N LEU i 210 " --> pdb=" O LEU i 206 " (cutoff:3.500A) Processing helix chain 'i' and resid 213 through 224 removed outlier: 3.746A pdb=" N LEU i 217 " --> pdb=" O PRO i 213 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N MET i 218 " --> pdb=" O ALA i 214 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N HIS i 219 " --> pdb=" O LEU i 215 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ILE i 220 " --> pdb=" O ASP i 216 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N GLN i 222 " --> pdb=" O MET i 218 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ASP i 224 " --> pdb=" O ILE i 220 " (cutoff:3.500A) Processing helix chain 'i' and resid 229 through 242 removed outlier: 3.912A pdb=" N GLU i 235 " --> pdb=" O GLU i 231 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN i 239 " --> pdb=" O GLU i 235 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N VAL i 240 " --> pdb=" O ALA i 236 " (cutoff:3.500A) Processing helix chain 'i' and resid 246 through 256 Processing helix chain 'i' and resid 264 through 282 removed outlier: 3.802A pdb=" N THR i 274 " --> pdb=" O LEU i 270 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N LEU i 275 " --> pdb=" O ARG i 271 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG i 278 " --> pdb=" O THR i 274 " (cutoff:3.500A) Processing helix chain 'i' and resid 286 through 288 No H-bonds generated for 'chain 'i' and resid 286 through 288' Processing helix chain 'i' and resid 289 through 302 removed outlier: 3.602A pdb=" N LEU i 295 " --> pdb=" O ASP i 291 " (cutoff:3.500A) Processing helix chain 'i' and resid 305 through 318 removed outlier: 3.559A pdb=" N ARG i 311 " --> pdb=" O MET i 307 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ASP i 317 " --> pdb=" O ARG i 313 " (cutoff:3.500A) Processing helix chain 'i' and resid 323 through 336 removed outlier: 3.740A pdb=" N GLU i 334 " --> pdb=" O VAL i 330 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N GLU i 336 " --> pdb=" O ARG i 332 " (cutoff:3.500A) Processing helix chain 'j' and resid 180 through 194 removed outlier: 3.917A pdb=" N GLU j 186 " --> pdb=" O GLU j 182 " (cutoff:3.500A) Processing helix chain 'j' and resid 198 through 210 removed outlier: 3.708A pdb=" N SER j 209 " --> pdb=" O TRP j 205 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N LEU j 210 " --> pdb=" O LEU j 206 " (cutoff:3.500A) Processing helix chain 'j' and resid 213 through 224 removed outlier: 3.746A pdb=" N LEU j 217 " --> pdb=" O PRO j 213 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N MET j 218 " --> pdb=" O ALA j 214 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N HIS j 219 " --> pdb=" O LEU j 215 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ILE j 220 " --> pdb=" O ASP j 216 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLN j 222 " --> pdb=" O MET j 218 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASP j 224 " --> pdb=" O ILE j 220 " (cutoff:3.500A) Processing helix chain 'j' and resid 229 through 242 removed outlier: 3.911A pdb=" N GLU j 235 " --> pdb=" O GLU j 231 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN j 239 " --> pdb=" O GLU j 235 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N VAL j 240 " --> pdb=" O ALA j 236 " (cutoff:3.500A) Processing helix chain 'j' and resid 246 through 256 Processing helix chain 'j' and resid 264 through 282 removed outlier: 3.802A pdb=" N THR j 274 " --> pdb=" O LEU j 270 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N LEU j 275 " --> pdb=" O ARG j 271 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG j 278 " --> pdb=" O THR j 274 " (cutoff:3.500A) Processing helix chain 'j' and resid 286 through 288 No H-bonds generated for 'chain 'j' and resid 286 through 288' Processing helix chain 'j' and resid 289 through 302 removed outlier: 3.603A pdb=" N LEU j 295 " --> pdb=" O ASP j 291 " (cutoff:3.500A) Processing helix chain 'j' and resid 305 through 318 removed outlier: 3.559A pdb=" N ARG j 311 " --> pdb=" O MET j 307 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ASP j 317 " --> pdb=" O ARG j 313 " (cutoff:3.500A) Processing helix chain 'j' and resid 323 through 336 removed outlier: 3.739A pdb=" N GLU j 334 " --> pdb=" O VAL j 330 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N GLU j 336 " --> pdb=" O ARG j 332 " (cutoff:3.500A) Processing helix chain 'k' and resid 180 through 194 removed outlier: 3.917A pdb=" N GLU k 186 " --> pdb=" O GLU k 182 " (cutoff:3.500A) Processing helix chain 'k' and resid 198 through 210 removed outlier: 3.708A pdb=" N SER k 209 " --> pdb=" O TRP k 205 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N LEU k 210 " --> pdb=" O LEU k 206 " (cutoff:3.500A) Processing helix chain 'k' and resid 213 through 224 removed outlier: 3.745A pdb=" N LEU k 217 " --> pdb=" O PRO k 213 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N MET k 218 " --> pdb=" O ALA k 214 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N HIS k 219 " --> pdb=" O LEU k 215 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ILE k 220 " --> pdb=" O ASP k 216 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLN k 222 " --> pdb=" O MET k 218 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASP k 224 " --> pdb=" O ILE k 220 " (cutoff:3.500A) Processing helix chain 'k' and resid 229 through 242 removed outlier: 3.911A pdb=" N GLU k 235 " --> pdb=" O GLU k 231 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN k 239 " --> pdb=" O GLU k 235 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N VAL k 240 " --> pdb=" O ALA k 236 " (cutoff:3.500A) Processing helix chain 'k' and resid 246 through 256 Processing helix chain 'k' and resid 264 through 282 removed outlier: 3.803A pdb=" N THR k 274 " --> pdb=" O LEU k 270 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N LEU k 275 " --> pdb=" O ARG k 271 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG k 278 " --> pdb=" O THR k 274 " (cutoff:3.500A) Processing helix chain 'k' and resid 286 through 288 No H-bonds generated for 'chain 'k' and resid 286 through 288' Processing helix chain 'k' and resid 289 through 302 removed outlier: 3.603A pdb=" N LEU k 295 " --> pdb=" O ASP k 291 " (cutoff:3.500A) Processing helix chain 'k' and resid 305 through 318 removed outlier: 3.559A pdb=" N ARG k 311 " --> pdb=" O MET k 307 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ASP k 317 " --> pdb=" O ARG k 313 " (cutoff:3.500A) Processing helix chain 'k' and resid 323 through 336 removed outlier: 3.740A pdb=" N GLU k 334 " --> pdb=" O VAL k 330 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N GLU k 336 " --> pdb=" O ARG k 332 " (cutoff:3.500A) Processing helix chain 'l' and resid 180 through 194 removed outlier: 3.918A pdb=" N GLU l 186 " --> pdb=" O GLU l 182 " (cutoff:3.500A) Processing helix chain 'l' and resid 198 through 210 removed outlier: 3.708A pdb=" N SER l 209 " --> pdb=" O TRP l 205 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N LEU l 210 " --> pdb=" O LEU l 206 " (cutoff:3.500A) Processing helix chain 'l' and resid 213 through 224 removed outlier: 3.746A pdb=" N LEU l 217 " --> pdb=" O PRO l 213 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N MET l 218 " --> pdb=" O ALA l 214 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N HIS l 219 " --> pdb=" O LEU l 215 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ILE l 220 " --> pdb=" O ASP l 216 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLN l 222 " --> pdb=" O MET l 218 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASP l 224 " --> pdb=" O ILE l 220 " (cutoff:3.500A) Processing helix chain 'l' and resid 229 through 242 removed outlier: 3.911A pdb=" N GLU l 235 " --> pdb=" O GLU l 231 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N GLN l 239 " --> pdb=" O GLU l 235 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N VAL l 240 " --> pdb=" O ALA l 236 " (cutoff:3.500A) Processing helix chain 'l' and resid 246 through 256 Processing helix chain 'l' and resid 264 through 282 removed outlier: 3.802A pdb=" N THR l 274 " --> pdb=" O LEU l 270 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N LEU l 275 " --> pdb=" O ARG l 271 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG l 278 " --> pdb=" O THR l 274 " (cutoff:3.500A) Processing helix chain 'l' and resid 286 through 288 No H-bonds generated for 'chain 'l' and resid 286 through 288' Processing helix chain 'l' and resid 289 through 302 removed outlier: 3.603A pdb=" N LEU l 295 " --> pdb=" O ASP l 291 " (cutoff:3.500A) Processing helix chain 'l' and resid 305 through 318 removed outlier: 3.559A pdb=" N ARG l 311 " --> pdb=" O MET l 307 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ASP l 317 " --> pdb=" O ARG l 313 " (cutoff:3.500A) Processing helix chain 'l' and resid 323 through 336 removed outlier: 3.740A pdb=" N GLU l 334 " --> pdb=" O VAL l 330 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N GLU l 336 " --> pdb=" O ARG l 332 " (cutoff:3.500A) Processing helix chain 'm' and resid 180 through 194 removed outlier: 3.917A pdb=" N GLU m 186 " --> pdb=" O GLU m 182 " (cutoff:3.500A) Processing helix chain 'm' and resid 198 through 210 removed outlier: 3.708A pdb=" N SER m 209 " --> pdb=" O TRP m 205 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N LEU m 210 " --> pdb=" O LEU m 206 " (cutoff:3.500A) Processing helix chain 'm' and resid 213 through 224 removed outlier: 3.745A pdb=" N LEU m 217 " --> pdb=" O PRO m 213 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N MET m 218 " --> pdb=" O ALA m 214 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N HIS m 219 " --> pdb=" O LEU m 215 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ILE m 220 " --> pdb=" O ASP m 216 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N GLN m 222 " --> pdb=" O MET m 218 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASP m 224 " --> pdb=" O ILE m 220 " (cutoff:3.500A) Processing helix chain 'm' and resid 229 through 242 removed outlier: 3.911A pdb=" N GLU m 235 " --> pdb=" O GLU m 231 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N GLN m 239 " --> pdb=" O GLU m 235 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N VAL m 240 " --> pdb=" O ALA m 236 " (cutoff:3.500A) Processing helix chain 'm' and resid 246 through 256 Processing helix chain 'm' and resid 264 through 282 removed outlier: 3.803A pdb=" N THR m 274 " --> pdb=" O LEU m 270 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N LEU m 275 " --> pdb=" O ARG m 271 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ARG m 278 " --> pdb=" O THR m 274 " (cutoff:3.500A) Processing helix chain 'm' and resid 286 through 288 No H-bonds generated for 'chain 'm' and resid 286 through 288' Processing helix chain 'm' and resid 289 through 302 removed outlier: 3.603A pdb=" N LEU m 295 " --> pdb=" O ASP m 291 " (cutoff:3.500A) Processing helix chain 'm' and resid 305 through 318 removed outlier: 3.559A pdb=" N ARG m 311 " --> pdb=" O MET m 307 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ASP m 317 " --> pdb=" O ARG m 313 " (cutoff:3.500A) Processing helix chain 'm' and resid 323 through 336 removed outlier: 3.740A pdb=" N GLU m 334 " --> pdb=" O VAL m 330 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N GLU m 336 " --> pdb=" O ARG m 332 " (cutoff:3.500A) Processing helix chain 'n' and resid 180 through 194 removed outlier: 3.918A pdb=" N GLU n 186 " --> pdb=" O GLU n 182 " (cutoff:3.500A) Processing helix chain 'n' and resid 198 through 210 removed outlier: 3.708A pdb=" N SER n 209 " --> pdb=" O TRP n 205 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N LEU n 210 " --> pdb=" O LEU n 206 " (cutoff:3.500A) Processing helix chain 'n' and resid 213 through 224 removed outlier: 3.746A pdb=" N LEU n 217 " --> pdb=" O PRO n 213 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N MET n 218 " --> pdb=" O ALA n 214 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N HIS n 219 " --> pdb=" O LEU n 215 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ILE n 220 " --> pdb=" O ASP n 216 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N GLN n 222 " --> pdb=" O MET n 218 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASP n 224 " --> pdb=" O ILE n 220 " (cutoff:3.500A) Processing helix chain 'n' and resid 229 through 242 removed outlier: 3.911A pdb=" N GLU n 235 " --> pdb=" O GLU n 231 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N GLN n 239 " --> pdb=" O GLU n 235 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N VAL n 240 " --> pdb=" O ALA n 236 " (cutoff:3.500A) Processing helix chain 'n' and resid 246 through 256 Processing helix chain 'n' and resid 264 through 282 removed outlier: 3.802A pdb=" N THR n 274 " --> pdb=" O LEU n 270 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N LEU n 275 " --> pdb=" O ARG n 271 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG n 278 " --> pdb=" O THR n 274 " (cutoff:3.500A) Processing helix chain 'n' and resid 286 through 288 No H-bonds generated for 'chain 'n' and resid 286 through 288' Processing helix chain 'n' and resid 289 through 302 removed outlier: 3.603A pdb=" N LEU n 295 " --> pdb=" O ASP n 291 " (cutoff:3.500A) Processing helix chain 'n' and resid 305 through 318 removed outlier: 3.559A pdb=" N ARG n 311 " --> pdb=" O MET n 307 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ASP n 317 " --> pdb=" O ARG n 313 " (cutoff:3.500A) Processing helix chain 'n' and resid 323 through 336 removed outlier: 3.740A pdb=" N GLU n 334 " --> pdb=" O VAL n 330 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N GLU n 336 " --> pdb=" O ARG n 332 " (cutoff:3.500A) Processing helix chain 'o' and resid 180 through 194 removed outlier: 3.918A pdb=" N GLU o 186 " --> pdb=" O GLU o 182 " (cutoff:3.500A) Processing helix chain 'o' and resid 198 through 210 removed outlier: 3.709A pdb=" N SER o 209 " --> pdb=" O TRP o 205 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N LEU o 210 " --> pdb=" O LEU o 206 " (cutoff:3.500A) Processing helix chain 'o' and resid 213 through 224 removed outlier: 3.745A pdb=" N LEU o 217 " --> pdb=" O PRO o 213 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N MET o 218 " --> pdb=" O ALA o 214 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N HIS o 219 " --> pdb=" O LEU o 215 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ILE o 220 " --> pdb=" O ASP o 216 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLN o 222 " --> pdb=" O MET o 218 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ASP o 224 " --> pdb=" O ILE o 220 " (cutoff:3.500A) Processing helix chain 'o' and resid 229 through 242 removed outlier: 3.912A pdb=" N GLU o 235 " --> pdb=" O GLU o 231 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN o 239 " --> pdb=" O GLU o 235 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N VAL o 240 " --> pdb=" O ALA o 236 " (cutoff:3.500A) Processing helix chain 'o' and resid 246 through 256 Processing helix chain 'o' and resid 264 through 282 removed outlier: 3.801A pdb=" N THR o 274 " --> pdb=" O LEU o 270 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N LEU o 275 " --> pdb=" O ARG o 271 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ARG o 278 " --> pdb=" O THR o 274 " (cutoff:3.500A) Processing helix chain 'o' and resid 286 through 288 No H-bonds generated for 'chain 'o' and resid 286 through 288' Processing helix chain 'o' and resid 289 through 302 removed outlier: 3.602A pdb=" N LEU o 295 " --> pdb=" O ASP o 291 " (cutoff:3.500A) Processing helix chain 'o' and resid 305 through 318 removed outlier: 3.559A pdb=" N ARG o 311 " --> pdb=" O MET o 307 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ASP o 317 " --> pdb=" O ARG o 313 " (cutoff:3.500A) Processing helix chain 'o' and resid 323 through 336 removed outlier: 3.740A pdb=" N GLU o 334 " --> pdb=" O VAL o 330 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N GLU o 336 " --> pdb=" O ARG o 332 " (cutoff:3.500A) Processing helix chain 'p' and resid 180 through 194 removed outlier: 3.918A pdb=" N GLU p 186 " --> pdb=" O GLU p 182 " (cutoff:3.500A) Processing helix chain 'p' and resid 198 through 210 removed outlier: 3.709A pdb=" N SER p 209 " --> pdb=" O TRP p 205 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N LEU p 210 " --> pdb=" O LEU p 206 " (cutoff:3.500A) Processing helix chain 'p' and resid 213 through 224 removed outlier: 3.746A pdb=" N LEU p 217 " --> pdb=" O PRO p 213 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N MET p 218 " --> pdb=" O ALA p 214 " (cutoff:3.500A) removed outlier: 4.687A pdb=" N HIS p 219 " --> pdb=" O LEU p 215 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ILE p 220 " --> pdb=" O ASP p 216 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLN p 222 " --> pdb=" O MET p 218 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ASP p 224 " --> pdb=" O ILE p 220 " (cutoff:3.500A) Processing helix chain 'p' and resid 229 through 242 removed outlier: 3.912A pdb=" N GLU p 235 " --> pdb=" O GLU p 231 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N GLN p 239 " --> pdb=" O GLU p 235 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N VAL p 240 " --> pdb=" O ALA p 236 " (cutoff:3.500A) Processing helix chain 'p' and resid 246 through 256 Processing helix chain 'p' and resid 264 through 282 removed outlier: 3.802A pdb=" N THR p 274 " --> pdb=" O LEU p 270 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N LEU p 275 " --> pdb=" O ARG p 271 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG p 278 " --> pdb=" O THR p 274 " (cutoff:3.500A) Processing helix chain 'p' and resid 286 through 288 No H-bonds generated for 'chain 'p' and resid 286 through 288' Processing helix chain 'p' and resid 289 through 302 removed outlier: 3.602A pdb=" N LEU p 295 " --> pdb=" O ASP p 291 " (cutoff:3.500A) Processing helix chain 'p' and resid 305 through 318 removed outlier: 3.559A pdb=" N ARG p 311 " --> pdb=" O MET p 307 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ASP p 317 " --> pdb=" O ARG p 313 " (cutoff:3.500A) Processing helix chain 'p' and resid 323 through 336 removed outlier: 3.740A pdb=" N GLU p 334 " --> pdb=" O VAL p 330 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N GLU p 336 " --> pdb=" O ARG p 332 " (cutoff:3.500A) Processing helix chain 'q' and resid 180 through 194 removed outlier: 3.917A pdb=" N GLU q 186 " --> pdb=" O GLU q 182 " (cutoff:3.500A) Processing helix chain 'q' and resid 198 through 210 removed outlier: 3.709A pdb=" N SER q 209 " --> pdb=" O TRP q 205 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N LEU q 210 " --> pdb=" O LEU q 206 " (cutoff:3.500A) Processing helix chain 'q' and resid 213 through 224 removed outlier: 3.745A pdb=" N LEU q 217 " --> pdb=" O PRO q 213 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N MET q 218 " --> pdb=" O ALA q 214 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N HIS q 219 " --> pdb=" O LEU q 215 " (cutoff:3.500A) removed outlier: 4.212A pdb=" N ILE q 220 " --> pdb=" O ASP q 216 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N GLN q 222 " --> pdb=" O MET q 218 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ASP q 224 " --> pdb=" O ILE q 220 " (cutoff:3.500A) Processing helix chain 'q' and resid 229 through 242 removed outlier: 3.912A pdb=" N GLU q 235 " --> pdb=" O GLU q 231 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN q 239 " --> pdb=" O GLU q 235 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N VAL q 240 " --> pdb=" O ALA q 236 " (cutoff:3.500A) Processing helix chain 'q' and resid 246 through 256 Processing helix chain 'q' and resid 264 through 282 removed outlier: 3.802A pdb=" N THR q 274 " --> pdb=" O LEU q 270 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N LEU q 275 " --> pdb=" O ARG q 271 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG q 278 " --> pdb=" O THR q 274 " (cutoff:3.500A) Processing helix chain 'q' and resid 286 through 288 No H-bonds generated for 'chain 'q' and resid 286 through 288' Processing helix chain 'q' and resid 289 through 302 removed outlier: 3.602A pdb=" N LEU q 295 " --> pdb=" O ASP q 291 " (cutoff:3.500A) Processing helix chain 'q' and resid 305 through 318 removed outlier: 3.559A pdb=" N ARG q 311 " --> pdb=" O MET q 307 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ASP q 317 " --> pdb=" O ARG q 313 " (cutoff:3.500A) Processing helix chain 'q' and resid 323 through 336 removed outlier: 3.740A pdb=" N GLU q 334 " --> pdb=" O VAL q 330 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N GLU q 336 " --> pdb=" O ARG q 332 " (cutoff:3.500A) Processing helix chain 'r' and resid 180 through 194 removed outlier: 3.918A pdb=" N GLU r 186 " --> pdb=" O GLU r 182 " (cutoff:3.500A) Processing helix chain 'r' and resid 198 through 210 removed outlier: 3.709A pdb=" N SER r 209 " --> pdb=" O TRP r 205 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N LEU r 210 " --> pdb=" O LEU r 206 " (cutoff:3.500A) Processing helix chain 'r' and resid 213 through 224 removed outlier: 3.746A pdb=" N LEU r 217 " --> pdb=" O PRO r 213 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N MET r 218 " --> pdb=" O ALA r 214 " (cutoff:3.500A) removed outlier: 4.687A pdb=" N HIS r 219 " --> pdb=" O LEU r 215 " (cutoff:3.500A) removed outlier: 4.212A pdb=" N ILE r 220 " --> pdb=" O ASP r 216 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLN r 222 " --> pdb=" O MET r 218 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ASP r 224 " --> pdb=" O ILE r 220 " (cutoff:3.500A) Processing helix chain 'r' and resid 229 through 242 removed outlier: 3.912A pdb=" N GLU r 235 " --> pdb=" O GLU r 231 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN r 239 " --> pdb=" O GLU r 235 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N VAL r 240 " --> pdb=" O ALA r 236 " (cutoff:3.500A) Processing helix chain 'r' and resid 246 through 256 Processing helix chain 'r' and resid 264 through 282 removed outlier: 3.802A pdb=" N THR r 274 " --> pdb=" O LEU r 270 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N LEU r 275 " --> pdb=" O ARG r 271 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG r 278 " --> pdb=" O THR r 274 " (cutoff:3.500A) Processing helix chain 'r' and resid 286 through 288 No H-bonds generated for 'chain 'r' and resid 286 through 288' Processing helix chain 'r' and resid 289 through 302 removed outlier: 3.602A pdb=" N LEU r 295 " --> pdb=" O ASP r 291 " (cutoff:3.500A) Processing helix chain 'r' and resid 305 through 318 removed outlier: 3.559A pdb=" N ARG r 311 " --> pdb=" O MET r 307 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ASP r 317 " --> pdb=" O ARG r 313 " (cutoff:3.500A) Processing helix chain 'r' and resid 323 through 336 removed outlier: 3.740A pdb=" N GLU r 334 " --> pdb=" O VAL r 330 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N GLU r 336 " --> pdb=" O ARG r 332 " (cutoff:3.500A) Processing helix chain 's' and resid 180 through 194 removed outlier: 3.918A pdb=" N GLU s 186 " --> pdb=" O GLU s 182 " (cutoff:3.500A) Processing helix chain 's' and resid 198 through 210 removed outlier: 3.709A pdb=" N SER s 209 " --> pdb=" O TRP s 205 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N LEU s 210 " --> pdb=" O LEU s 206 " (cutoff:3.500A) Processing helix chain 's' and resid 213 through 224 removed outlier: 3.746A pdb=" N LEU s 217 " --> pdb=" O PRO s 213 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N MET s 218 " --> pdb=" O ALA s 214 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N HIS s 219 " --> pdb=" O LEU s 215 " (cutoff:3.500A) removed outlier: 4.212A pdb=" N ILE s 220 " --> pdb=" O ASP s 216 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLN s 222 " --> pdb=" O MET s 218 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ASP s 224 " --> pdb=" O ILE s 220 " (cutoff:3.500A) Processing helix chain 's' and resid 229 through 242 removed outlier: 3.912A pdb=" N GLU s 235 " --> pdb=" O GLU s 231 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN s 239 " --> pdb=" O GLU s 235 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N VAL s 240 " --> pdb=" O ALA s 236 " (cutoff:3.500A) Processing helix chain 's' and resid 246 through 256 Processing helix chain 's' and resid 264 through 282 removed outlier: 3.802A pdb=" N THR s 274 " --> pdb=" O LEU s 270 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N LEU s 275 " --> pdb=" O ARG s 271 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG s 278 " --> pdb=" O THR s 274 " (cutoff:3.500A) Processing helix chain 's' and resid 286 through 288 No H-bonds generated for 'chain 's' and resid 286 through 288' Processing helix chain 's' and resid 289 through 302 removed outlier: 3.602A pdb=" N LEU s 295 " --> pdb=" O ASP s 291 " (cutoff:3.500A) Processing helix chain 's' and resid 305 through 318 removed outlier: 3.558A pdb=" N ARG s 311 " --> pdb=" O MET s 307 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N ASP s 317 " --> pdb=" O ARG s 313 " (cutoff:3.500A) Processing helix chain 's' and resid 323 through 336 removed outlier: 3.739A pdb=" N GLU s 334 " --> pdb=" O VAL s 330 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N GLU s 336 " --> pdb=" O ARG s 332 " (cutoff:3.500A) Processing helix chain 't' and resid 180 through 194 removed outlier: 3.917A pdb=" N GLU t 186 " --> pdb=" O GLU t 182 " (cutoff:3.500A) Processing helix chain 't' and resid 198 through 210 removed outlier: 3.709A pdb=" N SER t 209 " --> pdb=" O TRP t 205 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N LEU t 210 " --> pdb=" O LEU t 206 " (cutoff:3.500A) Processing helix chain 't' and resid 213 through 224 removed outlier: 3.745A pdb=" N LEU t 217 " --> pdb=" O PRO t 213 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N MET t 218 " --> pdb=" O ALA t 214 " (cutoff:3.500A) removed outlier: 4.687A pdb=" N HIS t 219 " --> pdb=" O LEU t 215 " (cutoff:3.500A) removed outlier: 4.214A pdb=" N ILE t 220 " --> pdb=" O ASP t 216 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLN t 222 " --> pdb=" O MET t 218 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASP t 224 " --> pdb=" O ILE t 220 " (cutoff:3.500A) Processing helix chain 't' and resid 229 through 242 removed outlier: 3.912A pdb=" N GLU t 235 " --> pdb=" O GLU t 231 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN t 239 " --> pdb=" O GLU t 235 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N VAL t 240 " --> pdb=" O ALA t 236 " (cutoff:3.500A) Processing helix chain 't' and resid 246 through 256 Processing helix chain 't' and resid 264 through 282 removed outlier: 3.802A pdb=" N THR t 274 " --> pdb=" O LEU t 270 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N LEU t 275 " --> pdb=" O ARG t 271 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG t 278 " --> pdb=" O THR t 274 " (cutoff:3.500A) Processing helix chain 't' and resid 286 through 288 No H-bonds generated for 'chain 't' and resid 286 through 288' Processing helix chain 't' and resid 289 through 302 removed outlier: 3.602A pdb=" N LEU t 295 " --> pdb=" O ASP t 291 " (cutoff:3.500A) Processing helix chain 't' and resid 305 through 318 removed outlier: 3.559A pdb=" N ARG t 311 " --> pdb=" O MET t 307 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ASP t 317 " --> pdb=" O ARG t 313 " (cutoff:3.500A) Processing helix chain 't' and resid 323 through 336 removed outlier: 3.740A pdb=" N GLU t 334 " --> pdb=" O VAL t 330 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N GLU t 336 " --> pdb=" O ARG t 332 " (cutoff:3.500A) Processing helix chain 'u' and resid 180 through 194 removed outlier: 3.918A pdb=" N GLU u 186 " --> pdb=" O GLU u 182 " (cutoff:3.500A) Processing helix chain 'u' and resid 198 through 210 removed outlier: 3.709A pdb=" N SER u 209 " --> pdb=" O TRP u 205 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N LEU u 210 " --> pdb=" O LEU u 206 " (cutoff:3.500A) Processing helix chain 'u' and resid 213 through 224 removed outlier: 3.745A pdb=" N LEU u 217 " --> pdb=" O PRO u 213 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N MET u 218 " --> pdb=" O ALA u 214 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N HIS u 219 " --> pdb=" O LEU u 215 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ILE u 220 " --> pdb=" O ASP u 216 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N GLN u 222 " --> pdb=" O MET u 218 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASP u 224 " --> pdb=" O ILE u 220 " (cutoff:3.500A) Processing helix chain 'u' and resid 229 through 242 removed outlier: 3.912A pdb=" N GLU u 235 " --> pdb=" O GLU u 231 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN u 239 " --> pdb=" O GLU u 235 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N VAL u 240 " --> pdb=" O ALA u 236 " (cutoff:3.500A) Processing helix chain 'u' and resid 246 through 256 Processing helix chain 'u' and resid 264 through 282 removed outlier: 3.803A pdb=" N THR u 274 " --> pdb=" O LEU u 270 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N LEU u 275 " --> pdb=" O ARG u 271 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG u 278 " --> pdb=" O THR u 274 " (cutoff:3.500A) Processing helix chain 'u' and resid 286 through 288 No H-bonds generated for 'chain 'u' and resid 286 through 288' Processing helix chain 'u' and resid 289 through 302 removed outlier: 3.603A pdb=" N LEU u 295 " --> pdb=" O ASP u 291 " (cutoff:3.500A) Processing helix chain 'u' and resid 305 through 318 removed outlier: 3.559A pdb=" N ARG u 311 " --> pdb=" O MET u 307 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ASP u 317 " --> pdb=" O ARG u 313 " (cutoff:3.500A) Processing helix chain 'u' and resid 323 through 336 removed outlier: 3.740A pdb=" N GLU u 334 " --> pdb=" O VAL u 330 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N GLU u 336 " --> pdb=" O ARG u 332 " (cutoff:3.500A) Processing helix chain 'v' and resid 180 through 194 removed outlier: 3.918A pdb=" N GLU v 186 " --> pdb=" O GLU v 182 " (cutoff:3.500A) Processing helix chain 'v' and resid 198 through 210 removed outlier: 3.709A pdb=" N SER v 209 " --> pdb=" O TRP v 205 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N LEU v 210 " --> pdb=" O LEU v 206 " (cutoff:3.500A) Processing helix chain 'v' and resid 213 through 224 removed outlier: 3.745A pdb=" N LEU v 217 " --> pdb=" O PRO v 213 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N MET v 218 " --> pdb=" O ALA v 214 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N HIS v 219 " --> pdb=" O LEU v 215 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ILE v 220 " --> pdb=" O ASP v 216 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N GLN v 222 " --> pdb=" O MET v 218 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ASP v 224 " --> pdb=" O ILE v 220 " (cutoff:3.500A) Processing helix chain 'v' and resid 229 through 242 removed outlier: 3.912A pdb=" N GLU v 235 " --> pdb=" O GLU v 231 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN v 239 " --> pdb=" O GLU v 235 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N VAL v 240 " --> pdb=" O ALA v 236 " (cutoff:3.500A) Processing helix chain 'v' and resid 246 through 256 Processing helix chain 'v' and resid 264 through 282 removed outlier: 3.802A pdb=" N THR v 274 " --> pdb=" O LEU v 270 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N LEU v 275 " --> pdb=" O ARG v 271 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG v 278 " --> pdb=" O THR v 274 " (cutoff:3.500A) Processing helix chain 'v' and resid 286 through 288 No H-bonds generated for 'chain 'v' and resid 286 through 288' Processing helix chain 'v' and resid 289 through 302 removed outlier: 3.603A pdb=" N LEU v 295 " --> pdb=" O ASP v 291 " (cutoff:3.500A) Processing helix chain 'v' and resid 305 through 318 removed outlier: 3.559A pdb=" N ARG v 311 " --> pdb=" O MET v 307 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ASP v 317 " --> pdb=" O ARG v 313 " (cutoff:3.500A) Processing helix chain 'v' and resid 323 through 336 removed outlier: 3.740A pdb=" N GLU v 334 " --> pdb=" O VAL v 330 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N GLU v 336 " --> pdb=" O ARG v 332 " (cutoff:3.500A) Processing helix chain 'w' and resid 180 through 194 removed outlier: 3.918A pdb=" N GLU w 186 " --> pdb=" O GLU w 182 " (cutoff:3.500A) Processing helix chain 'w' and resid 198 through 210 removed outlier: 3.709A pdb=" N SER w 209 " --> pdb=" O TRP w 205 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N LEU w 210 " --> pdb=" O LEU w 206 " (cutoff:3.500A) Processing helix chain 'w' and resid 213 through 224 removed outlier: 3.745A pdb=" N LEU w 217 " --> pdb=" O PRO w 213 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N MET w 218 " --> pdb=" O ALA w 214 " (cutoff:3.500A) removed outlier: 4.687A pdb=" N HIS w 219 " --> pdb=" O LEU w 215 " (cutoff:3.500A) removed outlier: 4.214A pdb=" N ILE w 220 " --> pdb=" O ASP w 216 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N GLN w 222 " --> pdb=" O MET w 218 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ASP w 224 " --> pdb=" O ILE w 220 " (cutoff:3.500A) Processing helix chain 'w' and resid 229 through 242 removed outlier: 3.912A pdb=" N GLU w 235 " --> pdb=" O GLU w 231 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN w 239 " --> pdb=" O GLU w 235 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N VAL w 240 " --> pdb=" O ALA w 236 " (cutoff:3.500A) Processing helix chain 'w' and resid 246 through 256 Processing helix chain 'w' and resid 264 through 282 removed outlier: 3.802A pdb=" N THR w 274 " --> pdb=" O LEU w 270 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N LEU w 275 " --> pdb=" O ARG w 271 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG w 278 " --> pdb=" O THR w 274 " (cutoff:3.500A) Processing helix chain 'w' and resid 286 through 288 No H-bonds generated for 'chain 'w' and resid 286 through 288' Processing helix chain 'w' and resid 289 through 302 removed outlier: 3.603A pdb=" N LEU w 295 " --> pdb=" O ASP w 291 " (cutoff:3.500A) Processing helix chain 'w' and resid 305 through 318 removed outlier: 3.559A pdb=" N ARG w 311 " --> pdb=" O MET w 307 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ASP w 317 " --> pdb=" O ARG w 313 " (cutoff:3.500A) Processing helix chain 'w' and resid 323 through 336 removed outlier: 3.740A pdb=" N GLU w 334 " --> pdb=" O VAL w 330 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N GLU w 336 " --> pdb=" O ARG w 332 " (cutoff:3.500A) Processing helix chain 'x' and resid 180 through 194 removed outlier: 3.917A pdb=" N GLU x 186 " --> pdb=" O GLU x 182 " (cutoff:3.500A) Processing helix chain 'x' and resid 198 through 210 removed outlier: 3.708A pdb=" N SER x 209 " --> pdb=" O TRP x 205 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N LEU x 210 " --> pdb=" O LEU x 206 " (cutoff:3.500A) Processing helix chain 'x' and resid 213 through 224 removed outlier: 3.745A pdb=" N LEU x 217 " --> pdb=" O PRO x 213 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N MET x 218 " --> pdb=" O ALA x 214 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N HIS x 219 " --> pdb=" O LEU x 215 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ILE x 220 " --> pdb=" O ASP x 216 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLN x 222 " --> pdb=" O MET x 218 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASP x 224 " --> pdb=" O ILE x 220 " (cutoff:3.500A) Processing helix chain 'x' and resid 229 through 242 removed outlier: 3.912A pdb=" N GLU x 235 " --> pdb=" O GLU x 231 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN x 239 " --> pdb=" O GLU x 235 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N VAL x 240 " --> pdb=" O ALA x 236 " (cutoff:3.500A) Processing helix chain 'x' and resid 246 through 256 Processing helix chain 'x' and resid 264 through 282 removed outlier: 3.802A pdb=" N THR x 274 " --> pdb=" O LEU x 270 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N LEU x 275 " --> pdb=" O ARG x 271 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG x 278 " --> pdb=" O THR x 274 " (cutoff:3.500A) Processing helix chain 'x' and resid 286 through 288 No H-bonds generated for 'chain 'x' and resid 286 through 288' Processing helix chain 'x' and resid 289 through 302 removed outlier: 3.602A pdb=" N LEU x 295 " --> pdb=" O ASP x 291 " (cutoff:3.500A) Processing helix chain 'x' and resid 305 through 318 removed outlier: 3.559A pdb=" N ARG x 311 " --> pdb=" O MET x 307 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ASP x 317 " --> pdb=" O ARG x 313 " (cutoff:3.500A) Processing helix chain 'x' and resid 323 through 336 removed outlier: 3.740A pdb=" N GLU x 334 " --> pdb=" O VAL x 330 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N GLU x 336 " --> pdb=" O ARG x 332 " (cutoff:3.500A) 4200 hydrogen bonds defined for protein. 12600 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: 30.76 Time building geometry restraints manager: 27.18 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.35: 28920 1.35 - 1.47: 15662 1.47 - 1.58: 45778 1.58 - 1.70: 120 1.70 - 1.82: 720 Bond restraints: 91200 Sorted by residual: bond pdb=" CB ASN T 305 " pdb=" CG ASN T 305 " ideal model delta sigma weight residual 1.516 1.597 -0.081 2.50e-02 1.60e+03 1.04e+01 bond pdb=" CB ASN D 305 " pdb=" CG ASN D 305 " ideal model delta sigma weight residual 1.516 1.597 -0.081 2.50e-02 1.60e+03 1.04e+01 bond pdb=" CB ASN 3 305 " pdb=" CG ASN 3 305 " ideal model delta sigma weight residual 1.516 1.596 -0.080 2.50e-02 1.60e+03 1.03e+01 bond pdb=" CB ASN P 305 " pdb=" CG ASN P 305 " ideal model delta sigma weight residual 1.516 1.596 -0.080 2.50e-02 1.60e+03 1.03e+01 bond pdb=" CB ASN L 305 " pdb=" CG ASN L 305 " ideal model delta sigma weight residual 1.516 1.596 -0.080 2.50e-02 1.60e+03 1.03e+01 ... (remaining 91195 not shown) Histogram of bond angle deviations from ideal: 99.12 - 106.25: 3294 106.25 - 113.38: 43611 113.38 - 120.52: 42336 120.52 - 127.65: 32563 127.65 - 134.78: 1256 Bond angle restraints: 123060 Sorted by residual: angle pdb=" N ILE Y 289 " pdb=" CA ILE Y 289 " pdb=" C ILE Y 289 " ideal model delta sigma weight residual 112.43 117.62 -5.19 9.20e-01 1.18e+00 3.19e+01 angle pdb=" N ILE Z 289 " pdb=" CA ILE Z 289 " pdb=" C ILE Z 289 " ideal model delta sigma weight residual 112.43 117.62 -5.19 9.20e-01 1.18e+00 3.18e+01 angle pdb=" N ILE 8 289 " pdb=" CA ILE 8 289 " pdb=" C ILE 8 289 " ideal model delta sigma weight residual 112.43 117.62 -5.19 9.20e-01 1.18e+00 3.18e+01 angle pdb=" N ILE o 289 " pdb=" CA ILE o 289 " pdb=" C ILE o 289 " ideal model delta sigma weight residual 112.43 117.61 -5.18 9.20e-01 1.18e+00 3.17e+01 angle pdb=" N ILE x 289 " pdb=" CA ILE x 289 " pdb=" C ILE x 289 " ideal model delta sigma weight residual 112.43 117.61 -5.18 9.20e-01 1.18e+00 3.17e+01 ... (remaining 123055 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.62: 52210 17.62 - 35.24: 3590 35.24 - 52.86: 960 52.86 - 70.48: 300 70.48 - 88.10: 180 Dihedral angle restraints: 57240 sinusoidal: 24840 harmonic: 32400 Sorted by residual: dihedral pdb=" CA GLU Q 179 " pdb=" C GLU Q 179 " pdb=" N SER Q 180 " pdb=" CA SER Q 180 " ideal model delta harmonic sigma weight residual 180.00 160.25 19.75 0 5.00e+00 4.00e-02 1.56e+01 dihedral pdb=" CA GLU W 179 " pdb=" C GLU W 179 " pdb=" N SER W 180 " pdb=" CA SER W 180 " ideal model delta harmonic sigma weight residual 180.00 160.27 19.73 0 5.00e+00 4.00e-02 1.56e+01 dihedral pdb=" CA GLU Z 179 " pdb=" C GLU Z 179 " pdb=" N SER Z 180 " pdb=" CA SER Z 180 " ideal model delta harmonic sigma weight residual 180.00 160.27 19.73 0 5.00e+00 4.00e-02 1.56e+01 ... (remaining 57237 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.068: 9080 0.068 - 0.136: 3587 0.136 - 0.204: 653 0.204 - 0.272: 120 0.272 - 0.340: 60 Chirality restraints: 13500 Sorted by residual: chirality pdb=" CB ILE 9 228 " pdb=" CA ILE 9 228 " pdb=" CG1 ILE 9 228 " pdb=" CG2 ILE 9 228 " both_signs ideal model delta sigma weight residual False 2.64 2.30 0.34 2.00e-01 2.50e+01 2.89e+00 chirality pdb=" CB ILE H 228 " pdb=" CA ILE H 228 " pdb=" CG1 ILE H 228 " pdb=" CG2 ILE H 228 " both_signs ideal model delta sigma weight residual False 2.64 2.30 0.34 2.00e-01 2.50e+01 2.89e+00 chirality pdb=" CB ILE e 228 " pdb=" CA ILE e 228 " pdb=" CG1 ILE e 228 " pdb=" CG2 ILE e 228 " both_signs ideal model delta sigma weight residual False 2.64 2.30 0.34 2.00e-01 2.50e+01 2.89e+00 ... (remaining 13497 not shown) Planarity restraints: 16020 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA VAL q 298 " 0.023 2.00e-02 2.50e+03 4.65e-02 2.16e+01 pdb=" C VAL q 298 " -0.080 2.00e-02 2.50e+03 pdb=" O VAL q 298 " 0.030 2.00e-02 2.50e+03 pdb=" N MET q 299 " 0.027 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA VAL l 298 " 0.023 2.00e-02 2.50e+03 4.64e-02 2.16e+01 pdb=" C VAL l 298 " -0.080 2.00e-02 2.50e+03 pdb=" O VAL l 298 " 0.030 2.00e-02 2.50e+03 pdb=" N MET l 299 " 0.027 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA VAL W 298 " 0.023 2.00e-02 2.50e+03 4.64e-02 2.15e+01 pdb=" C VAL W 298 " -0.080 2.00e-02 2.50e+03 pdb=" O VAL W 298 " 0.030 2.00e-02 2.50e+03 pdb=" N MET W 299 " 0.027 2.00e-02 2.50e+03 ... (remaining 16017 not shown) Histogram of nonbonded interaction distances: 2.32 - 2.84: 18832 2.84 - 3.35: 83397 3.35 - 3.87: 128104 3.87 - 4.38: 154728 4.38 - 4.90: 260962 Nonbonded interactions: 646023 Sorted by model distance: nonbonded pdb=" OG SER 2 340 " pdb=" OH TYR h 258 " model vdw 2.319 2.440 nonbonded pdb=" OG SER 4 340 " pdb=" OH TYR v 258 " model vdw 2.319 2.440 nonbonded pdb=" OH TYR U 258 " pdb=" OG SER f 340 " model vdw 2.319 2.440 nonbonded pdb=" OH TYR S 258 " pdb=" OG SER b 340 " model vdw 2.319 2.440 nonbonded pdb=" OG SER D 340 " pdb=" OH TYR E 258 " model vdw 2.319 2.440 ... (remaining 646018 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain '0' selection = chain '1' selection = chain '2' selection = chain '3' selection = chain '4' selection = chain '5' selection = chain '6' selection = chain '7' selection = chain '8' selection = chain '9' selection = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = chain 'W' selection = chain 'X' selection = chain 'Y' selection = chain 'Z' selection = chain 'a' selection = chain 'b' selection = chain 'c' selection = chain 'd' selection = chain 'e' selection = chain 'f' selection = chain 'g' selection = chain 'h' selection = chain 'i' selection = chain 'j' selection = chain 'k' selection = chain 'l' selection = chain 'm' selection = chain 'n' selection = chain 'o' selection = chain 'p' selection = chain 'q' selection = chain 'r' selection = chain 's' selection = chain 't' selection = chain 'u' selection = chain 'v' selection = chain 'w' selection = chain 'x' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 4.710 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.100 Extract box with map and model: 13.380 Check model and map are aligned: 0.970 Set scattering table: 0.620 Process input model: 169.100 Find NCS groups from input model: 5.170 Set up NCS constraints: 1.260 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.600 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 197.930 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5720 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 : 0.012 0.081 91200 Z= 0.767 Angle : 1.632 11.244 123060 Z= 1.000 Chirality : 0.074 0.340 13500 Planarity : 0.017 0.143 16020 Dihedral : 14.380 88.104 36000 Min Nonbonded Distance : 2.319 Molprobity Statistics. All-atom Clashscore : 0.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.76 % Favored : 97.24 % Rotamer: Outliers : 0.62 % Allowed : 4.35 % Favored : 95.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.30 (0.07), residues: 10860 helix: -3.21 (0.04), residues: 6300 sheet: None (None), residues: 0 loop : -0.25 (0.09), residues: 4560 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.056 0.010 TRP I 309 HIS 0.016 0.010 HIS r 219 PHE 0.036 0.006 PHE 5 168 TYR 0.048 0.010 TYR 2 162 ARG 0.018 0.002 ARG u 247 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21720 Ramachandran restraints generated. 10860 Oldfield, 0 Emsley, 10860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21720 Ramachandran restraints generated. 10860 Oldfield, 0 Emsley, 10860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3502 residues out of total 9660 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 60 poor density : 3442 time to evaluate : 7.618 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 256 LYS cc_start: 0.6774 (pttt) cc_final: 0.6469 (tppt) REVERT: A 289 ILE cc_start: 0.7525 (pt) cc_final: 0.7224 (mp) REVERT: B 218 MET cc_start: 0.4907 (tpt) cc_final: 0.4176 (ttm) REVERT: C 218 MET cc_start: 0.5266 (tpt) cc_final: 0.4772 (tpp) REVERT: D 191 ILE cc_start: 0.6043 (mt) cc_final: 0.5679 (mt) REVERT: F 186 GLU cc_start: 0.6030 (mm-30) cc_final: 0.5688 (mt-10) REVERT: F 336 GLU cc_start: 0.3529 (pt0) cc_final: 0.3141 (pt0) REVERT: G 254 TYR cc_start: 0.6442 (t80) cc_final: 0.5902 (t80) REVERT: H 180 SER cc_start: 0.7692 (m) cc_final: 0.7482 (p) REVERT: H 218 MET cc_start: 0.3574 (tpt) cc_final: 0.3146 (mmm) REVERT: H 251 GLN cc_start: 0.7568 (tt0) cc_final: 0.7359 (tt0) REVERT: J 256 LYS cc_start: 0.6932 (pttt) cc_final: 0.6485 (tppt) REVERT: J 289 ILE cc_start: 0.7626 (pt) cc_final: 0.7311 (mp) REVERT: K 218 MET cc_start: 0.4457 (tpt) cc_final: 0.3731 (ttm) REVERT: K 328 MET cc_start: 0.6645 (tpp) cc_final: 0.5918 (tpp) REVERT: M 191 ILE cc_start: 0.5901 (mt) cc_final: 0.5546 (mt) REVERT: M 254 TYR cc_start: 0.5778 (t80) cc_final: 0.5530 (t80) REVERT: O 186 GLU cc_start: 0.5764 (mm-30) cc_final: 0.5432 (mm-30) REVERT: O 336 GLU cc_start: 0.3459 (pt0) cc_final: 0.3152 (pt0) REVERT: P 305 ASN cc_start: 0.5019 (p0) cc_final: 0.4435 (p0) REVERT: P 334 GLU cc_start: 0.6518 (OUTLIER) cc_final: 0.6196 (tm-30) REVERT: Q 180 SER cc_start: 0.7871 (m) cc_final: 0.7620 (p) REVERT: Q 218 MET cc_start: 0.3487 (tpt) cc_final: 0.2970 (mmm) REVERT: Q 260 GLU cc_start: 0.7112 (mt-10) cc_final: 0.6857 (mp0) REVERT: R 218 MET cc_start: 0.5244 (tpt) cc_final: 0.5015 (tpt) REVERT: U 218 MET cc_start: 0.6061 (tpt) cc_final: 0.5665 (tpt) REVERT: U 314 GLU cc_start: 0.4268 (mt-10) cc_final: 0.3771 (pt0) REVERT: V 336 GLU cc_start: 0.3445 (pt0) cc_final: 0.3081 (pt0) REVERT: W 334 GLU cc_start: 0.6429 (OUTLIER) cc_final: 0.6149 (mm-30) REVERT: X 218 MET cc_start: 0.3789 (tpt) cc_final: 0.3235 (mmm) REVERT: Y 235 GLU cc_start: 0.6126 (mm-30) cc_final: 0.5892 (mm-30) REVERT: Y 329 LYS cc_start: 0.6936 (tttt) cc_final: 0.6713 (ptmt) REVERT: Z 218 MET cc_start: 0.3617 (tpt) cc_final: 0.2991 (mmm) REVERT: 0 218 MET cc_start: 0.5163 (tpt) cc_final: 0.4885 (tpt) REVERT: 2 314 GLU cc_start: 0.4062 (mt-10) cc_final: 0.3543 (pt0) REVERT: 3 186 GLU cc_start: 0.6040 (mm-30) cc_final: 0.5628 (mm-30) REVERT: 3 336 GLU cc_start: 0.3478 (pt0) cc_final: 0.3046 (pt0) REVERT: 4 191 ILE cc_start: 0.5851 (mt) cc_final: 0.5435 (mt) REVERT: 4 254 TYR cc_start: 0.5759 (t80) cc_final: 0.5520 (t80) REVERT: 5 320 PRO cc_start: 0.4398 (Cg_endo) cc_final: 0.3978 (Cg_exo) REVERT: 6 197 VAL cc_start: 0.3822 (t) cc_final: 0.3476 (m) REVERT: 6 218 MET cc_start: 0.4281 (tpt) cc_final: 0.3631 (ttm) REVERT: 6 256 LYS cc_start: 0.6753 (pttt) cc_final: 0.6508 (tppt) REVERT: 7 218 MET cc_start: 0.4871 (tpt) cc_final: 0.4109 (ttm) REVERT: 9 161 ARG cc_start: 0.6744 (ttp-170) cc_final: 0.6518 (tpp-160) REVERT: 9 218 MET cc_start: 0.4556 (tpt) cc_final: 0.3778 (ttm) REVERT: b 189 THR cc_start: 0.6254 (m) cc_final: 0.5952 (p) REVERT: b 191 ILE cc_start: 0.5875 (mt) cc_final: 0.5463 (mt) REVERT: b 254 TYR cc_start: 0.6031 (t80) cc_final: 0.5770 (t80) REVERT: c 320 PRO cc_start: 0.4548 (Cg_endo) cc_final: 0.4194 (Cg_exo) REVERT: d 218 MET cc_start: 0.4475 (tpt) cc_final: 0.3693 (tpt) REVERT: d 256 LYS cc_start: 0.6728 (pttt) cc_final: 0.6296 (tppt) REVERT: d 289 ILE cc_start: 0.7720 (pt) cc_final: 0.7445 (mp) REVERT: f 189 THR cc_start: 0.6046 (m) cc_final: 0.5816 (p) REVERT: f 254 TYR cc_start: 0.5771 (t80) cc_final: 0.5528 (t80) REVERT: h 218 MET cc_start: 0.4431 (tpt) cc_final: 0.4099 (tpt) REVERT: h 256 LYS cc_start: 0.6773 (pttt) cc_final: 0.6560 (tppt) REVERT: h 289 ILE cc_start: 0.7640 (pt) cc_final: 0.7343 (mp) REVERT: i 218 MET cc_start: 0.4819 (tpt) cc_final: 0.4216 (ttm) REVERT: j 218 MET cc_start: 0.5584 (tpt) cc_final: 0.5376 (tpt) REVERT: l 313 ARG cc_start: 0.7302 (mmt90) cc_final: 0.6798 (mmm160) REVERT: n 218 MET cc_start: 0.5798 (tpt) cc_final: 0.5488 (tpt) REVERT: o 186 GLU cc_start: 0.6566 (mm-30) cc_final: 0.6310 (tp30) REVERT: o 307 MET cc_start: 0.6097 (tpt) cc_final: 0.5827 (mmm) REVERT: p 186 GLU cc_start: 0.6487 (mm-30) cc_final: 0.6218 (tp30) REVERT: p 307 MET cc_start: 0.6312 (tpt) cc_final: 0.6074 (mmm) REVERT: q 186 GLU cc_start: 0.6883 (mm-30) cc_final: 0.6639 (tp30) REVERT: s 222 GLN cc_start: 0.5360 (mt0) cc_final: 0.5015 (mt0) REVERT: t 180 SER cc_start: 0.7844 (m) cc_final: 0.7527 (p) REVERT: t 218 MET cc_start: 0.3829 (tpt) cc_final: 0.3388 (mmm) REVERT: t 328 MET cc_start: 0.6640 (tpp) cc_final: 0.5950 (tpt) REVERT: x 305 ASN cc_start: 0.4815 (p0) cc_final: 0.4434 (p0) REVERT: x 329 LYS cc_start: 0.7105 (tttt) cc_final: 0.6892 (pttt) REVERT: x 334 GLU cc_start: 0.6664 (OUTLIER) cc_final: 0.6312 (tm-30) outliers start: 60 outliers final: 1 residues processed: 3502 average time/residue: 0.9050 time to fit residues: 5223.7547 Evaluate side-chains 1578 residues out of total 9660 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 1574 time to evaluate : 7.651 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain P residue 334 GLU Chi-restraints excluded: chain W residue 334 GLU Chi-restraints excluded: chain c residue 334 GLU Chi-restraints excluded: chain x residue 334 GLU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1080 random chunks: chunk 911 optimal weight: 0.8980 chunk 818 optimal weight: 1.9990 chunk 454 optimal weight: 0.9990 chunk 279 optimal weight: 1.9990 chunk 552 optimal weight: 3.9990 chunk 437 optimal weight: 0.7980 chunk 846 optimal weight: 7.9990 chunk 327 optimal weight: 6.9990 chunk 514 optimal weight: 4.9990 chunk 630 optimal weight: 8.9990 chunk 980 optimal weight: 3.9990 overall best weight: 1.3386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 187 GLN A 318 GLN ** C 187 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 222 GLN ** E 187 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 251 GLN F 239 GLN I 297 GLN I 318 GLN J 225 ASN K 318 GLN L 187 GLN L 259 GLN Q 318 GLN R 187 GLN R 297 GLN R 318 GLN S 187 GLN S 222 GLN T 297 GLN T 318 GLN U 187 GLN ** V 222 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 239 GLN V 259 GLN V 306 GLN Y 222 GLN Z 318 GLN 0 187 GLN 0 318 GLN ** 5 187 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 187 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 259 GLN 8 306 GLN ** a 187 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 259 GLN a 306 GLN c 187 GLN ** e 187 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 259 GLN f 292 GLN g 187 GLN k 187 GLN o 222 GLN ** o 251 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 222 GLN r 222 GLN u 297 GLN u 318 GLN ** v 187 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 239 GLN w 306 GLN Total number of N/Q/H flips: 43 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6325 moved from start: 0.4146 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.042 91200 Z= 0.230 Angle : 0.684 7.310 123060 Z= 0.372 Chirality : 0.039 0.177 13500 Planarity : 0.005 0.049 16020 Dihedral : 5.407 50.836 12252 Min Nonbonded Distance : 2.079 Molprobity Statistics. All-atom Clashscore : 6.46 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.08 % Favored : 98.92 % Rotamer: Outliers : 2.49 % Allowed : 14.36 % Favored : 83.15 % 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: -0.30 (0.08), residues: 10860 helix: -0.49 (0.05), residues: 6840 sheet: None (None), residues: 0 loop : 0.72 (0.11), residues: 4020 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP A 195 HIS 0.003 0.001 HIS V 219 PHE 0.014 0.002 PHE g 324 TYR 0.020 0.003 TYR H 268 ARG 0.011 0.001 ARG r 161 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21720 Ramachandran restraints generated. 10860 Oldfield, 0 Emsley, 10860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21720 Ramachandran restraints generated. 10860 Oldfield, 0 Emsley, 10860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2001 residues out of total 9660 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 241 poor density : 1760 time to evaluate : 9.184 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 182 GLU cc_start: 0.6272 (mp0) cc_final: 0.5890 (mp0) REVERT: 1 283 ARG cc_start: 0.6475 (OUTLIER) cc_final: 0.5931 (mtp180) REVERT: 1 299 MET cc_start: 0.7529 (mtp) cc_final: 0.7285 (mtm) REVERT: A 182 GLU cc_start: 0.6247 (mm-30) cc_final: 0.5880 (mp0) REVERT: A 218 MET cc_start: 0.4857 (tpt) cc_final: 0.4206 (ttm) REVERT: A 328 MET cc_start: 0.6192 (tpp) cc_final: 0.5215 (tpt) REVERT: B 308 LEU cc_start: 0.6043 (OUTLIER) cc_final: 0.5583 (tt) REVERT: C 218 MET cc_start: 0.5473 (tpt) cc_final: 0.5240 (tpp) REVERT: D 186 GLU cc_start: 0.6511 (mm-30) cc_final: 0.6227 (mm-30) REVERT: D 307 MET cc_start: 0.6013 (tpt) cc_final: 0.5278 (tpt) REVERT: G 218 MET cc_start: 0.5260 (tpp) cc_final: 0.5014 (tpp) REVERT: G 317 ASP cc_start: 0.6352 (m-30) cc_final: 0.5216 (p0) REVERT: G 328 MET cc_start: 0.6968 (tpt) cc_final: 0.6764 (tpt) REVERT: H 193 LYS cc_start: 0.7621 (mptt) cc_final: 0.7397 (mttm) REVERT: H 218 MET cc_start: 0.4460 (tpt) cc_final: 0.3478 (mmm) REVERT: H 247 ARG cc_start: 0.7151 (ttp80) cc_final: 0.6905 (ttp80) REVERT: H 251 GLN cc_start: 0.7683 (tt0) cc_final: 0.7285 (mt0) REVERT: H 292 GLN cc_start: 0.7554 (tt0) cc_final: 0.7306 (tt0) REVERT: I 193 LYS cc_start: 0.7014 (pttt) cc_final: 0.6807 (ptpt) REVERT: I 216 ASP cc_start: 0.4996 (m-30) cc_final: 0.3870 (t0) REVERT: I 328 MET cc_start: 0.6497 (tpt) cc_final: 0.5611 (tpt) REVERT: J 182 GLU cc_start: 0.5974 (mm-30) cc_final: 0.5679 (mp0) REVERT: K 218 MET cc_start: 0.5121 (tpt) cc_final: 0.4200 (ttm) REVERT: K 224 ASP cc_start: 0.7670 (m-30) cc_final: 0.7384 (m-30) REVERT: K 309 TRP cc_start: 0.6590 (t-100) cc_final: 0.6272 (t60) REVERT: L 160 MET cc_start: 0.5058 (mtt) cc_final: 0.4689 (mtt) REVERT: M 187 GLN cc_start: 0.7661 (OUTLIER) cc_final: 0.7364 (tt0) REVERT: M 307 MET cc_start: 0.6351 (tpt) cc_final: 0.5478 (tpt) REVERT: N 206 LEU cc_start: 0.7374 (mt) cc_final: 0.6977 (mp) REVERT: O 186 GLU cc_start: 0.6522 (mm-30) cc_final: 0.6306 (mt-10) REVERT: O 234 LEU cc_start: 0.7719 (tp) cc_final: 0.7504 (mt) REVERT: P 317 ASP cc_start: 0.6266 (m-30) cc_final: 0.5316 (p0) REVERT: Q 206 LEU cc_start: 0.7900 (tp) cc_final: 0.7521 (tp) REVERT: Q 218 MET cc_start: 0.4063 (tpt) cc_final: 0.3655 (mmm) REVERT: R 218 MET cc_start: 0.5175 (tpt) cc_final: 0.4732 (mmp) REVERT: R 316 LYS cc_start: 0.6610 (mtpp) cc_final: 0.6342 (mtpt) REVERT: R 328 MET cc_start: 0.7164 (OUTLIER) cc_final: 0.6792 (tpt) REVERT: S 160 MET cc_start: 0.5525 (mtp) cc_final: 0.5314 (mtm) REVERT: T 218 MET cc_start: 0.4975 (tpt) cc_final: 0.4625 (tpt) REVERT: W 317 ASP cc_start: 0.6264 (m-30) cc_final: 0.5162 (p0) REVERT: X 193 LYS cc_start: 0.8163 (mptt) cc_final: 0.7788 (mttm) REVERT: X 218 MET cc_start: 0.4130 (tpt) cc_final: 0.3477 (mmm) REVERT: Y 329 LYS cc_start: 0.7591 (tttt) cc_final: 0.7209 (pttt) REVERT: Z 169 SER cc_start: 0.7078 (OUTLIER) cc_final: 0.6659 (t) REVERT: Z 218 MET cc_start: 0.4095 (tpt) cc_final: 0.3444 (tpt) REVERT: Z 328 MET cc_start: 0.5984 (tpt) cc_final: 0.5708 (tpt) REVERT: 0 216 ASP cc_start: 0.5048 (OUTLIER) cc_final: 0.4057 (t0) REVERT: 0 218 MET cc_start: 0.5160 (tpt) cc_final: 0.4138 (tpp) REVERT: 3 186 GLU cc_start: 0.6440 (mm-30) cc_final: 0.5955 (mm-30) REVERT: 4 187 GLN cc_start: 0.7781 (OUTLIER) cc_final: 0.7477 (tt0) REVERT: 4 307 MET cc_start: 0.6121 (tpt) cc_final: 0.5510 (tpt) REVERT: 5 218 MET cc_start: 0.4706 (tpt) cc_final: 0.4449 (tpt) REVERT: 5 272 LEU cc_start: 0.7038 (tp) cc_final: 0.6796 (tt) REVERT: 5 320 PRO cc_start: 0.4647 (Cg_endo) cc_final: 0.4264 (Cg_exo) REVERT: 6 218 MET cc_start: 0.4558 (tpt) cc_final: 0.4026 (ttm) REVERT: 6 328 MET cc_start: 0.6379 (tpp) cc_final: 0.5480 (tpt) REVERT: 6 335 GLU cc_start: 0.4955 (tt0) cc_final: 0.4692 (tp30) REVERT: 7 218 MET cc_start: 0.5344 (tpt) cc_final: 0.4405 (ttm) REVERT: 7 309 TRP cc_start: 0.6641 (t-100) cc_final: 0.6155 (t60) REVERT: 9 224 ASP cc_start: 0.7547 (m-30) cc_final: 0.7268 (m-30) REVERT: 9 263 GLU cc_start: 0.6429 (tt0) cc_final: 0.6216 (tm-30) REVERT: 9 308 LEU cc_start: 0.6024 (OUTLIER) cc_final: 0.5564 (tt) REVERT: 9 309 TRP cc_start: 0.6553 (t-100) cc_final: 0.6294 (t60) REVERT: a 287 ARG cc_start: 0.6190 (ttp80) cc_final: 0.5852 (ttm170) REVERT: b 307 MET cc_start: 0.6128 (tpt) cc_final: 0.5372 (tpt) REVERT: c 218 MET cc_start: 0.4761 (tpt) cc_final: 0.4360 (tpt) REVERT: c 320 PRO cc_start: 0.4817 (Cg_endo) cc_final: 0.4435 (Cg_exo) REVERT: d 182 GLU cc_start: 0.6039 (mm-30) cc_final: 0.5734 (mp0) REVERT: d 218 MET cc_start: 0.4716 (tpt) cc_final: 0.4205 (ttm) REVERT: d 232 GLU cc_start: 0.6475 (mt-10) cc_final: 0.6232 (mm-30) REVERT: f 186 GLU cc_start: 0.6449 (mm-30) cc_final: 0.6159 (mm-30) REVERT: g 182 GLU cc_start: 0.6279 (mp0) cc_final: 0.6069 (mp0) REVERT: g 272 LEU cc_start: 0.7100 (tp) cc_final: 0.6900 (tt) REVERT: h 160 MET cc_start: 0.5504 (OUTLIER) cc_final: 0.5154 (tpp) REVERT: h 218 MET cc_start: 0.4430 (tpt) cc_final: 0.3865 (ttm) REVERT: h 256 LYS cc_start: 0.7461 (pttt) cc_final: 0.7041 (tptt) REVERT: h 328 MET cc_start: 0.5619 (tpt) cc_final: 0.4885 (tpt) REVERT: h 335 GLU cc_start: 0.5077 (tt0) cc_final: 0.4692 (tp30) REVERT: i 160 MET cc_start: 0.7187 (mtt) cc_final: 0.6919 (mtt) REVERT: i 218 MET cc_start: 0.5017 (tpt) cc_final: 0.4417 (ttm) REVERT: i 308 LEU cc_start: 0.6283 (OUTLIER) cc_final: 0.5655 (tt) REVERT: j 218 MET cc_start: 0.5705 (tpt) cc_final: 0.5474 (ttm) REVERT: l 182 GLU cc_start: 0.6610 (mm-30) cc_final: 0.6274 (mp0) REVERT: l 256 LYS cc_start: 0.7837 (ptmm) cc_final: 0.7562 (pttm) REVERT: l 313 ARG cc_start: 0.7064 (mmt90) cc_final: 0.6722 (mmm160) REVERT: m 182 GLU cc_start: 0.6944 (mm-30) cc_final: 0.6492 (mp0) REVERT: m 224 ASP cc_start: 0.6414 (m-30) cc_final: 0.6105 (m-30) REVERT: n 256 LYS cc_start: 0.8151 (ptmt) cc_final: 0.7716 (ttpt) REVERT: o 232 GLU cc_start: 0.6846 (OUTLIER) cc_final: 0.6525 (mp0) REVERT: o 307 MET cc_start: 0.6218 (tpt) cc_final: 0.5952 (mmm) REVERT: o 329 LYS cc_start: 0.7946 (tptt) cc_final: 0.7316 (pttt) REVERT: p 323 SER cc_start: 0.7259 (m) cc_final: 0.7015 (p) REVERT: p 329 LYS cc_start: 0.8221 (tptm) cc_final: 0.7608 (pttt) REVERT: q 268 TYR cc_start: 0.7552 (t80) cc_final: 0.7012 (t80) REVERT: q 329 LYS cc_start: 0.8053 (tptm) cc_final: 0.7597 (pttt) REVERT: r 253 ARG cc_start: 0.5618 (ttm170) cc_final: 0.5403 (mtm-85) REVERT: r 268 TYR cc_start: 0.7592 (t80) cc_final: 0.7208 (t80) REVERT: r 329 LYS cc_start: 0.8149 (tptm) cc_final: 0.7514 (pttt) REVERT: s 160 MET cc_start: 0.5537 (mtm) cc_final: 0.5236 (mtm) REVERT: s 222 GLN cc_start: 0.5577 (mt0) cc_final: 0.5222 (mt0) REVERT: s 268 TYR cc_start: 0.7532 (t80) cc_final: 0.7144 (t80) REVERT: s 329 LYS cc_start: 0.8085 (tptm) cc_final: 0.7593 (pttt) REVERT: t 218 MET cc_start: 0.4296 (tpt) cc_final: 0.3981 (mmm) REVERT: t 318 GLN cc_start: 0.7471 (tt0) cc_final: 0.7224 (tm-30) REVERT: u 316 LYS cc_start: 0.6555 (mtpp) cc_final: 0.6278 (mtpt) REVERT: x 329 LYS cc_start: 0.7383 (tttt) cc_final: 0.7133 (pttt) outliers start: 241 outliers final: 133 residues processed: 1923 average time/residue: 0.8248 time to fit residues: 2654.9830 Evaluate side-chains 1483 residues out of total 9660 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 144 poor density : 1339 time to evaluate : 7.714 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 209 SER Chi-restraints excluded: chain 1 residue 221 VAL Chi-restraints excluded: chain 1 residue 283 ARG Chi-restraints excluded: chain 1 residue 329 LYS Chi-restraints excluded: chain A residue 165 LEU Chi-restraints excluded: chain A residue 198 THR Chi-restraints excluded: chain A residue 216 ASP Chi-restraints excluded: chain A residue 260 GLU Chi-restraints excluded: chain B residue 180 SER Chi-restraints excluded: chain B residue 191 ILE Chi-restraints excluded: chain B residue 308 LEU Chi-restraints excluded: chain B residue 317 ASP Chi-restraints excluded: chain C residue 266 SER Chi-restraints excluded: chain D residue 167 VAL Chi-restraints excluded: chain D residue 209 SER Chi-restraints excluded: chain D residue 257 THR Chi-restraints excluded: chain E residue 245 GLU Chi-restraints excluded: chain F residue 161 ARG Chi-restraints excluded: chain F residue 257 THR Chi-restraints excluded: chain G residue 191 ILE Chi-restraints excluded: chain H residue 243 SER Chi-restraints excluded: chain H residue 246 SER Chi-restraints excluded: chain H residue 323 SER Chi-restraints excluded: chain I residue 317 ASP Chi-restraints excluded: chain J residue 160 MET Chi-restraints excluded: chain J residue 165 LEU Chi-restraints excluded: chain J residue 198 THR Chi-restraints excluded: chain J residue 216 ASP Chi-restraints excluded: chain J residue 243 SER Chi-restraints excluded: chain J residue 260 GLU Chi-restraints excluded: chain J residue 308 LEU Chi-restraints excluded: chain L residue 219 HIS Chi-restraints excluded: chain L residue 243 SER Chi-restraints excluded: chain L residue 266 SER Chi-restraints excluded: chain L residue 271 ARG Chi-restraints excluded: chain M residue 187 GLN Chi-restraints excluded: chain M residue 257 THR Chi-restraints excluded: chain N residue 329 LYS Chi-restraints excluded: chain O residue 161 ARG Chi-restraints excluded: chain O residue 167 VAL Chi-restraints excluded: chain O residue 257 THR Chi-restraints excluded: chain P residue 191 ILE Chi-restraints excluded: chain P residue 198 THR Chi-restraints excluded: chain Q residue 216 ASP Chi-restraints excluded: chain Q residue 243 SER Chi-restraints excluded: chain Q residue 246 SER Chi-restraints excluded: chain Q residue 257 THR Chi-restraints excluded: chain R residue 304 LEU Chi-restraints excluded: chain R residue 317 ASP Chi-restraints excluded: chain R residue 328 MET Chi-restraints excluded: chain S residue 245 GLU Chi-restraints excluded: chain T residue 216 ASP Chi-restraints excluded: chain T residue 308 LEU Chi-restraints excluded: chain U residue 198 THR Chi-restraints excluded: chain U residue 316 LYS Chi-restraints excluded: chain V residue 161 ARG Chi-restraints excluded: chain V residue 257 THR Chi-restraints excluded: chain V residue 304 LEU Chi-restraints excluded: chain W residue 191 ILE Chi-restraints excluded: chain X residue 246 SER Chi-restraints excluded: chain Y residue 191 ILE Chi-restraints excluded: chain Z residue 169 SER Chi-restraints excluded: chain Z residue 206 LEU Chi-restraints excluded: chain Z residue 243 SER Chi-restraints excluded: chain Z residue 246 SER Chi-restraints excluded: chain 0 residue 216 ASP Chi-restraints excluded: chain 0 residue 308 LEU Chi-restraints excluded: chain 0 residue 317 ASP Chi-restraints excluded: chain 2 residue 164 LYS Chi-restraints excluded: chain 2 residue 316 LYS Chi-restraints excluded: chain 3 residue 257 THR Chi-restraints excluded: chain 3 residue 304 LEU Chi-restraints excluded: chain 4 residue 187 GLN Chi-restraints excluded: chain 4 residue 257 THR Chi-restraints excluded: chain 5 residue 198 THR Chi-restraints excluded: chain 5 residue 329 LYS Chi-restraints excluded: chain 6 residue 165 LEU Chi-restraints excluded: chain 6 residue 198 THR Chi-restraints excluded: chain 6 residue 243 SER Chi-restraints excluded: chain 7 residue 308 LEU Chi-restraints excluded: chain 8 residue 266 SER Chi-restraints excluded: chain 9 residue 308 LEU Chi-restraints excluded: chain 9 residue 317 ASP Chi-restraints excluded: chain a residue 266 SER Chi-restraints excluded: chain a residue 271 ARG Chi-restraints excluded: chain b residue 257 THR Chi-restraints excluded: chain c residue 329 LYS Chi-restraints excluded: chain d residue 192 VAL Chi-restraints excluded: chain d residue 198 THR Chi-restraints excluded: chain d residue 260 GLU Chi-restraints excluded: chain d residue 309 TRP Chi-restraints excluded: chain e residue 266 SER Chi-restraints excluded: chain f residue 167 VAL Chi-restraints excluded: chain f residue 257 THR Chi-restraints excluded: chain g residue 198 THR Chi-restraints excluded: chain g residue 209 SER Chi-restraints excluded: chain g residue 329 LYS Chi-restraints excluded: chain h residue 160 MET Chi-restraints excluded: chain h residue 198 THR Chi-restraints excluded: chain h residue 216 ASP Chi-restraints excluded: chain h residue 260 GLU Chi-restraints excluded: chain h residue 309 TRP Chi-restraints excluded: chain i residue 180 SER Chi-restraints excluded: chain i residue 308 LEU Chi-restraints excluded: chain j residue 246 SER Chi-restraints excluded: chain k residue 180 SER Chi-restraints excluded: chain k residue 235 GLU Chi-restraints excluded: chain l residue 180 SER Chi-restraints excluded: chain l residue 218 MET Chi-restraints excluded: chain l residue 246 SER Chi-restraints excluded: chain m residue 180 SER Chi-restraints excluded: chain m residue 231 GLU Chi-restraints excluded: chain m residue 235 GLU Chi-restraints excluded: chain m residue 246 SER Chi-restraints excluded: chain n residue 180 SER Chi-restraints excluded: chain n residue 246 SER Chi-restraints excluded: chain n residue 272 LEU Chi-restraints excluded: chain o residue 216 ASP Chi-restraints excluded: chain o residue 232 GLU Chi-restraints excluded: chain o residue 251 GLN Chi-restraints excluded: chain o residue 257 THR Chi-restraints excluded: chain p residue 230 VAL Chi-restraints excluded: chain p residue 232 GLU Chi-restraints excluded: chain p residue 257 THR Chi-restraints excluded: chain q residue 230 VAL Chi-restraints excluded: chain q residue 257 THR Chi-restraints excluded: chain r residue 230 VAL Chi-restraints excluded: chain r residue 257 THR Chi-restraints excluded: chain r residue 328 MET Chi-restraints excluded: chain s residue 216 ASP Chi-restraints excluded: chain s residue 257 THR Chi-restraints excluded: chain t residue 216 ASP Chi-restraints excluded: chain t residue 243 SER Chi-restraints excluded: chain t residue 246 SER Chi-restraints excluded: chain u residue 164 LYS Chi-restraints excluded: chain u residue 218 MET Chi-restraints excluded: chain u residue 308 LEU Chi-restraints excluded: chain u residue 317 ASP Chi-restraints excluded: chain w residue 161 ARG Chi-restraints excluded: chain w residue 162 TYR Chi-restraints excluded: chain w residue 186 GLU Chi-restraints excluded: chain w residue 304 LEU Chi-restraints excluded: chain x residue 191 ILE Chi-restraints excluded: chain x residue 198 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1080 random chunks: chunk 545 optimal weight: 7.9990 chunk 304 optimal weight: 5.9990 chunk 816 optimal weight: 8.9990 chunk 667 optimal weight: 0.0270 chunk 270 optimal weight: 30.0000 chunk 982 optimal weight: 0.7980 chunk 1061 optimal weight: 0.8980 chunk 875 optimal weight: 7.9990 chunk 974 optimal weight: 0.8980 chunk 334 optimal weight: 0.6980 chunk 788 optimal weight: 3.9990 overall best weight: 0.6638 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 318 GLN D 292 GLN E 187 GLN I 318 GLN L 306 GLN R 318 GLN T 318 GLN U 187 GLN V 259 GLN V 306 GLN 0 318 GLN 2 222 GLN 2 251 GLN 5 187 GLN 8 259 GLN a 187 GLN ** a 259 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 306 GLN ** e 187 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 306 GLN f 292 GLN o 222 GLN ** o 251 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 222 GLN r 222 GLN r 251 GLN u 318 GLN v 187 GLN v 222 GLN w 306 GLN Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6465 moved from start: 0.5096 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.051 91200 Z= 0.162 Angle : 0.545 9.963 123060 Z= 0.287 Chirality : 0.036 0.177 13500 Planarity : 0.004 0.054 16020 Dihedral : 4.575 17.544 12240 Min Nonbonded Distance : 2.122 Molprobity Statistics. All-atom Clashscore : 5.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.13 % Favored : 98.87 % Rotamer: Outliers : 2.36 % Allowed : 15.37 % Favored : 82.27 % 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: 0.80 (0.08), residues: 10860 helix: 0.73 (0.06), residues: 6900 sheet: None (None), residues: 0 loop : 0.44 (0.10), residues: 3960 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP N 184 HIS 0.003 0.001 HIS F 219 PHE 0.016 0.001 PHE m 168 TYR 0.024 0.001 TYR H 268 ARG 0.021 0.000 ARG k 288 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21720 Ramachandran restraints generated. 10860 Oldfield, 0 Emsley, 10860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21720 Ramachandran restraints generated. 10860 Oldfield, 0 Emsley, 10860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1844 residues out of total 9660 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 228 poor density : 1616 time to evaluate : 7.789 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 218 MET cc_start: 0.5159 (tpt) cc_final: 0.4925 (tpt) REVERT: A 160 MET cc_start: 0.5225 (mtm) cc_final: 0.4940 (mtm) REVERT: A 182 GLU cc_start: 0.6217 (mm-30) cc_final: 0.5996 (mp0) REVERT: A 218 MET cc_start: 0.5416 (tpt) cc_final: 0.4964 (tpt) REVERT: A 232 GLU cc_start: 0.6870 (mp0) cc_final: 0.6231 (mm-30) REVERT: A 328 MET cc_start: 0.6330 (tpp) cc_final: 0.5434 (tpt) REVERT: B 218 MET cc_start: 0.5634 (tpt) cc_final: 0.4643 (ttm) REVERT: C 328 MET cc_start: 0.7227 (mmp) cc_final: 0.6950 (mmt) REVERT: D 218 MET cc_start: 0.5398 (tpt) cc_final: 0.5100 (tpt) REVERT: D 264 LYS cc_start: 0.7734 (ptmt) cc_final: 0.7509 (ptmm) REVERT: D 307 MET cc_start: 0.6243 (tpt) cc_final: 0.5624 (tpt) REVERT: D 314 GLU cc_start: 0.7144 (mt-10) cc_final: 0.6766 (tt0) REVERT: E 203 LYS cc_start: 0.7159 (OUTLIER) cc_final: 0.6927 (mmtt) REVERT: G 307 MET cc_start: 0.5878 (mmm) cc_final: 0.5076 (mmm) REVERT: G 317 ASP cc_start: 0.6423 (m-30) cc_final: 0.5180 (p0) REVERT: H 218 MET cc_start: 0.4753 (tpt) cc_final: 0.4370 (mmm) REVERT: I 161 ARG cc_start: 0.5309 (ttp-170) cc_final: 0.5054 (tpp-160) REVERT: I 216 ASP cc_start: 0.5098 (m-30) cc_final: 0.3934 (t0) REVERT: J 182 GLU cc_start: 0.6176 (mm-30) cc_final: 0.5804 (mp0) REVERT: K 202 LYS cc_start: 0.6369 (mttt) cc_final: 0.6160 (mtpp) REVERT: K 218 MET cc_start: 0.5665 (tpt) cc_final: 0.4691 (ttm) REVERT: K 224 ASP cc_start: 0.7810 (m-30) cc_final: 0.7494 (m-30) REVERT: K 232 GLU cc_start: 0.7697 (mp0) cc_final: 0.7429 (mp0) REVERT: K 309 TRP cc_start: 0.6528 (t-100) cc_final: 0.6295 (t60) REVERT: M 193 LYS cc_start: 0.6606 (mmmm) cc_final: 0.6269 (mmmt) REVERT: M 314 GLU cc_start: 0.7054 (mt-10) cc_final: 0.6769 (tt0) REVERT: N 190 GLU cc_start: 0.7451 (tm-30) cc_final: 0.7147 (tm-30) REVERT: N 206 LEU cc_start: 0.7460 (mt) cc_final: 0.7118 (mp) REVERT: N 218 MET cc_start: 0.5410 (tpt) cc_final: 0.5075 (tpt) REVERT: O 186 GLU cc_start: 0.6684 (mm-30) cc_final: 0.6232 (mt-10) REVERT: O 328 MET cc_start: 0.8034 (mmt) cc_final: 0.7745 (mmp) REVERT: P 317 ASP cc_start: 0.6303 (m-30) cc_final: 0.5279 (p0) REVERT: Q 206 LEU cc_start: 0.7688 (tp) cc_final: 0.7427 (tp) REVERT: Q 218 MET cc_start: 0.4770 (tpt) cc_final: 0.4460 (mmm) REVERT: R 218 MET cc_start: 0.5571 (tpt) cc_final: 0.5283 (mmp) REVERT: R 316 LYS cc_start: 0.6806 (mtpp) cc_final: 0.6433 (mtpt) REVERT: R 328 MET cc_start: 0.7433 (tpt) cc_final: 0.6323 (tpt) REVERT: T 204 ARG cc_start: 0.5621 (ttm110) cc_final: 0.5345 (mtt90) REVERT: V 218 MET cc_start: 0.5790 (tpt) cc_final: 0.5408 (tpt) REVERT: W 299 MET cc_start: 0.8356 (mtm) cc_final: 0.8100 (mtm) REVERT: X 193 LYS cc_start: 0.8158 (mptt) cc_final: 0.7888 (mttm) REVERT: X 218 MET cc_start: 0.4831 (tpt) cc_final: 0.4074 (mmm) REVERT: Y 256 LYS cc_start: 0.6503 (OUTLIER) cc_final: 0.6274 (mmtt) REVERT: Y 329 LYS cc_start: 0.7506 (tttt) cc_final: 0.7033 (pttt) REVERT: Z 218 MET cc_start: 0.4778 (tpt) cc_final: 0.4136 (tpt) REVERT: 0 204 ARG cc_start: 0.5566 (ttm170) cc_final: 0.5351 (tpp80) REVERT: 0 216 ASP cc_start: 0.5191 (OUTLIER) cc_final: 0.4178 (t0) REVERT: 0 218 MET cc_start: 0.5706 (tpt) cc_final: 0.5197 (mmp) REVERT: 0 299 MET cc_start: 0.6361 (mtm) cc_final: 0.6108 (mtm) REVERT: 3 218 MET cc_start: 0.6133 (tpt) cc_final: 0.5691 (tpt) REVERT: 3 234 LEU cc_start: 0.7778 (tp) cc_final: 0.7537 (mt) REVERT: 4 187 GLN cc_start: 0.7944 (OUTLIER) cc_final: 0.7717 (tt0) REVERT: 4 314 GLU cc_start: 0.7138 (mt-10) cc_final: 0.6910 (tt0) REVERT: 5 256 LYS cc_start: 0.7448 (ttpt) cc_final: 0.7170 (ttpt) REVERT: 5 320 PRO cc_start: 0.4904 (Cg_endo) cc_final: 0.4557 (Cg_exo) REVERT: 6 165 LEU cc_start: 0.6099 (OUTLIER) cc_final: 0.5612 (mt) REVERT: 6 218 MET cc_start: 0.5080 (tpt) cc_final: 0.4409 (ttm) REVERT: 6 335 GLU cc_start: 0.5214 (tt0) cc_final: 0.4935 (tp30) REVERT: 7 218 MET cc_start: 0.5619 (tpt) cc_final: 0.4664 (ttm) REVERT: 7 232 GLU cc_start: 0.7715 (mp0) cc_final: 0.7370 (mp0) REVERT: 7 309 TRP cc_start: 0.6665 (t-100) cc_final: 0.6129 (t60) REVERT: 7 334 GLU cc_start: 0.6431 (OUTLIER) cc_final: 0.5833 (mp0) REVERT: 9 159 PRO cc_start: 0.6670 (Cg_endo) cc_final: 0.6429 (Cg_exo) REVERT: 9 218 MET cc_start: 0.5603 (tpt) cc_final: 0.4535 (ttm) REVERT: 9 224 ASP cc_start: 0.7720 (m-30) cc_final: 0.7378 (m-30) REVERT: 9 309 TRP cc_start: 0.6486 (t-100) cc_final: 0.6282 (t60) REVERT: b 160 MET cc_start: 0.5368 (mtm) cc_final: 0.5149 (mtp) REVERT: c 218 MET cc_start: 0.5365 (tpt) cc_final: 0.4995 (tpt) REVERT: c 299 MET cc_start: 0.8027 (OUTLIER) cc_final: 0.7364 (mtp) REVERT: c 320 PRO cc_start: 0.4999 (Cg_endo) cc_final: 0.4633 (Cg_exo) REVERT: d 182 GLU cc_start: 0.6370 (mm-30) cc_final: 0.6053 (mp0) REVERT: d 218 MET cc_start: 0.5033 (tpt) cc_final: 0.4484 (ttm) REVERT: e 316 LYS cc_start: 0.6924 (OUTLIER) cc_final: 0.6475 (tptp) REVERT: f 186 GLU cc_start: 0.6489 (mm-30) cc_final: 0.6226 (mm-30) REVERT: f 218 MET cc_start: 0.5535 (tpt) cc_final: 0.5309 (tpt) REVERT: f 307 MET cc_start: 0.6134 (tpt) cc_final: 0.5505 (tpt) REVERT: f 314 GLU cc_start: 0.7068 (mt-10) cc_final: 0.6829 (tt0) REVERT: g 218 MET cc_start: 0.5380 (tpt) cc_final: 0.5098 (tpt) REVERT: h 186 GLU cc_start: 0.6113 (OUTLIER) cc_final: 0.5880 (mt-10) REVERT: h 218 MET cc_start: 0.5174 (tpt) cc_final: 0.4582 (ttm) REVERT: h 328 MET cc_start: 0.6113 (tpt) cc_final: 0.5531 (tpt) REVERT: h 335 GLU cc_start: 0.5265 (tt0) cc_final: 0.4882 (tp30) REVERT: i 160 MET cc_start: 0.7151 (mtt) cc_final: 0.6825 (mtt) REVERT: i 182 GLU cc_start: 0.7861 (tp30) cc_final: 0.6915 (mp0) REVERT: i 218 MET cc_start: 0.5618 (tpt) cc_final: 0.4568 (ttm) REVERT: j 218 MET cc_start: 0.6059 (tpt) cc_final: 0.5766 (ttm) REVERT: k 334 GLU cc_start: 0.8098 (OUTLIER) cc_final: 0.7000 (mp0) REVERT: l 160 MET cc_start: 0.6446 (mmm) cc_final: 0.5989 (mmm) REVERT: l 182 GLU cc_start: 0.6722 (mm-30) cc_final: 0.6487 (mp0) REVERT: l 218 MET cc_start: 0.5707 (OUTLIER) cc_final: 0.4944 (ttm) REVERT: l 253 ARG cc_start: 0.7050 (ptm-80) cc_final: 0.6667 (ttp80) REVERT: l 256 LYS cc_start: 0.7973 (ptmm) cc_final: 0.7750 (pttm) REVERT: l 313 ARG cc_start: 0.7213 (mmt90) cc_final: 0.6905 (mmm160) REVERT: l 334 GLU cc_start: 0.7952 (OUTLIER) cc_final: 0.6694 (mp0) REVERT: m 182 GLU cc_start: 0.6890 (mm-30) cc_final: 0.6681 (mp0) REVERT: m 218 MET cc_start: 0.5729 (tpt) cc_final: 0.5150 (tpp) REVERT: n 218 MET cc_start: 0.6068 (tpp) cc_final: 0.5639 (ttm) REVERT: n 256 LYS cc_start: 0.8202 (ptmt) cc_final: 0.7912 (ttpt) REVERT: o 329 LYS cc_start: 0.8054 (tptt) cc_final: 0.7466 (pttt) REVERT: p 268 TYR cc_start: 0.7706 (t80) cc_final: 0.7240 (t80) REVERT: p 329 LYS cc_start: 0.8151 (tptm) cc_final: 0.7571 (pttt) REVERT: q 218 MET cc_start: 0.6219 (mmm) cc_final: 0.5978 (tpt) REVERT: q 222 GLN cc_start: 0.6195 (mt0) cc_final: 0.5891 (mm-40) REVERT: q 329 LYS cc_start: 0.8020 (tptm) cc_final: 0.7662 (tppt) REVERT: r 329 LYS cc_start: 0.8089 (tptm) cc_final: 0.7409 (pttt) REVERT: s 222 GLN cc_start: 0.5586 (mt0) cc_final: 0.5268 (mt0) REVERT: s 329 LYS cc_start: 0.8015 (tptm) cc_final: 0.7505 (pttt) REVERT: t 218 MET cc_start: 0.4671 (tpt) cc_final: 0.4198 (mmm) REVERT: t 288 ARG cc_start: 0.6724 (ttp-110) cc_final: 0.6386 (ptt-90) REVERT: t 318 GLN cc_start: 0.7816 (tt0) cc_final: 0.7576 (tp40) REVERT: u 218 MET cc_start: 0.6169 (OUTLIER) cc_final: 0.5538 (tpt) REVERT: u 305 ASN cc_start: 0.5108 (t0) cc_final: 0.4800 (t0) REVERT: u 316 LYS cc_start: 0.6638 (mtpp) cc_final: 0.6379 (mtpt) REVERT: x 329 LYS cc_start: 0.7542 (tttt) cc_final: 0.7258 (pttt) outliers start: 228 outliers final: 127 residues processed: 1769 average time/residue: 0.8229 time to fit residues: 2440.5585 Evaluate side-chains 1464 residues out of total 9660 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 140 poor density : 1324 time to evaluate : 7.782 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 180 SER Chi-restraints excluded: chain 1 residue 329 LYS Chi-restraints excluded: chain A residue 260 GLU Chi-restraints excluded: chain B residue 180 SER Chi-restraints excluded: chain B residue 191 ILE Chi-restraints excluded: chain C residue 227 SER Chi-restraints excluded: chain C residue 266 SER Chi-restraints excluded: chain D residue 257 THR Chi-restraints excluded: chain E residue 203 LYS Chi-restraints excluded: chain E residue 257 THR Chi-restraints excluded: chain F residue 161 ARG Chi-restraints excluded: chain F residue 234 LEU Chi-restraints excluded: chain F residue 257 THR Chi-restraints excluded: chain F residue 266 SER Chi-restraints excluded: chain H residue 206 LEU Chi-restraints excluded: chain H residue 246 SER Chi-restraints excluded: chain H residue 291 ASP Chi-restraints excluded: chain H residue 323 SER Chi-restraints excluded: chain I residue 218 MET Chi-restraints excluded: chain I residue 317 ASP Chi-restraints excluded: chain J residue 165 LEU Chi-restraints excluded: chain J residue 243 SER Chi-restraints excluded: chain J residue 260 GLU Chi-restraints excluded: chain J residue 308 LEU Chi-restraints excluded: chain K residue 180 SER Chi-restraints excluded: chain L residue 198 THR Chi-restraints excluded: chain L residue 243 SER Chi-restraints excluded: chain L residue 257 THR Chi-restraints excluded: chain L residue 266 SER Chi-restraints excluded: chain L residue 271 ARG Chi-restraints excluded: chain N residue 180 SER Chi-restraints excluded: chain N residue 329 LYS Chi-restraints excluded: chain O residue 161 ARG Chi-restraints excluded: chain O residue 178 GLU Chi-restraints excluded: chain O residue 230 VAL Chi-restraints excluded: chain O residue 257 THR Chi-restraints excluded: chain O residue 266 SER Chi-restraints excluded: chain P residue 189 THR Chi-restraints excluded: chain P residue 234 LEU Chi-restraints excluded: chain Q residue 246 SER Chi-restraints excluded: chain Q residue 257 THR Chi-restraints excluded: chain R residue 216 ASP Chi-restraints excluded: chain R residue 299 MET Chi-restraints excluded: chain R residue 317 ASP Chi-restraints excluded: chain S residue 257 THR Chi-restraints excluded: chain T residue 216 ASP Chi-restraints excluded: chain T residue 308 LEU Chi-restraints excluded: chain V residue 161 ARG Chi-restraints excluded: chain V residue 257 THR Chi-restraints excluded: chain V residue 266 SER Chi-restraints excluded: chain V residue 304 LEU Chi-restraints excluded: chain X residue 246 SER Chi-restraints excluded: chain Y residue 191 ILE Chi-restraints excluded: chain Y residue 256 LYS Chi-restraints excluded: chain Z residue 209 SER Chi-restraints excluded: chain Z residue 246 SER Chi-restraints excluded: chain Z residue 317 ASP Chi-restraints excluded: chain 0 residue 216 ASP Chi-restraints excluded: chain 0 residue 308 LEU Chi-restraints excluded: chain 2 residue 257 THR Chi-restraints excluded: chain 2 residue 316 LYS Chi-restraints excluded: chain 3 residue 216 ASP Chi-restraints excluded: chain 3 residue 257 THR Chi-restraints excluded: chain 3 residue 266 SER Chi-restraints excluded: chain 3 residue 304 LEU Chi-restraints excluded: chain 4 residue 187 GLN Chi-restraints excluded: chain 4 residue 209 SER Chi-restraints excluded: chain 4 residue 257 THR Chi-restraints excluded: chain 5 residue 160 MET Chi-restraints excluded: chain 5 residue 180 SER Chi-restraints excluded: chain 5 residue 329 LYS Chi-restraints excluded: chain 6 residue 165 LEU Chi-restraints excluded: chain 6 residue 216 ASP Chi-restraints excluded: chain 6 residue 243 SER Chi-restraints excluded: chain 7 residue 180 SER Chi-restraints excluded: chain 7 residue 308 LEU Chi-restraints excluded: chain 7 residue 334 GLU Chi-restraints excluded: chain 8 residue 230 VAL Chi-restraints excluded: chain 8 residue 266 SER Chi-restraints excluded: chain 9 residue 180 SER Chi-restraints excluded: chain a residue 198 THR Chi-restraints excluded: chain a residue 257 THR Chi-restraints excluded: chain a residue 271 ARG Chi-restraints excluded: chain b residue 257 THR Chi-restraints excluded: chain c residue 299 MET Chi-restraints excluded: chain c residue 329 LYS Chi-restraints excluded: chain d residue 260 GLU Chi-restraints excluded: chain e residue 266 SER Chi-restraints excluded: chain e residue 316 LYS Chi-restraints excluded: chain f residue 257 THR Chi-restraints excluded: chain g residue 198 THR Chi-restraints excluded: chain g residue 209 SER Chi-restraints excluded: chain g residue 227 SER Chi-restraints excluded: chain g residue 329 LYS Chi-restraints excluded: chain h residue 186 GLU Chi-restraints excluded: chain h residue 260 GLU Chi-restraints excluded: chain i residue 180 SER Chi-restraints excluded: chain j residue 180 SER Chi-restraints excluded: chain j residue 216 ASP Chi-restraints excluded: chain j residue 237 PHE Chi-restraints excluded: chain k residue 180 SER Chi-restraints excluded: chain k residue 216 ASP Chi-restraints excluded: chain k residue 334 GLU Chi-restraints excluded: chain l residue 180 SER Chi-restraints excluded: chain l residue 216 ASP Chi-restraints excluded: chain l residue 218 MET Chi-restraints excluded: chain l residue 246 SER Chi-restraints excluded: chain l residue 275 LEU Chi-restraints excluded: chain l residue 334 GLU Chi-restraints excluded: chain m residue 180 SER Chi-restraints excluded: chain m residue 216 ASP Chi-restraints excluded: chain m residue 231 GLU Chi-restraints excluded: chain m residue 237 PHE Chi-restraints excluded: chain n residue 180 SER Chi-restraints excluded: chain n residue 216 ASP Chi-restraints excluded: chain n residue 246 SER Chi-restraints excluded: chain n residue 272 LEU Chi-restraints excluded: chain n residue 275 LEU Chi-restraints excluded: chain o residue 180 SER Chi-restraints excluded: chain o residue 323 SER Chi-restraints excluded: chain p residue 189 THR Chi-restraints excluded: chain p residue 215 LEU Chi-restraints excluded: chain p residue 230 VAL Chi-restraints excluded: chain q residue 230 VAL Chi-restraints excluded: chain r residue 230 VAL Chi-restraints excluded: chain r residue 328 MET Chi-restraints excluded: chain t residue 209 SER Chi-restraints excluded: chain t residue 246 SER Chi-restraints excluded: chain t residue 323 SER Chi-restraints excluded: chain u residue 160 MET Chi-restraints excluded: chain u residue 216 ASP Chi-restraints excluded: chain u residue 218 MET Chi-restraints excluded: chain u residue 291 ASP Chi-restraints excluded: chain u residue 299 MET Chi-restraints excluded: chain u residue 317 ASP Chi-restraints excluded: chain w residue 161 ARG Chi-restraints excluded: chain w residue 230 VAL Chi-restraints excluded: chain w residue 304 LEU Chi-restraints excluded: chain x residue 189 THR Chi-restraints excluded: chain x residue 206 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1080 random chunks: chunk 970 optimal weight: 5.9990 chunk 738 optimal weight: 0.5980 chunk 509 optimal weight: 10.0000 chunk 108 optimal weight: 8.9990 chunk 468 optimal weight: 10.0000 chunk 659 optimal weight: 10.0000 chunk 986 optimal weight: 0.9980 chunk 1043 optimal weight: 10.0000 chunk 515 optimal weight: 5.9990 chunk 934 optimal weight: 0.3980 chunk 281 optimal weight: 8.9990 overall best weight: 2.7984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 318 GLN D 222 GLN E 187 GLN R 318 GLN T 318 GLN V 306 GLN Y 222 GLN 0 222 GLN ** a 259 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 306 GLN b 222 GLN ** e 187 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 251 GLN o 251 GLN ** p 251 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 187 GLN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7110 moved from start: 0.7791 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.120 91200 Z= 0.287 Angle : 0.728 11.178 123060 Z= 0.373 Chirality : 0.041 0.454 13500 Planarity : 0.005 0.111 16020 Dihedral : 4.805 31.565 12240 Min Nonbonded Distance : 2.093 Molprobity Statistics. All-atom Clashscore : 7.22 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.10 % Favored : 98.90 % Rotamer: Outliers : 4.01 % Allowed : 15.35 % 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: 0.57 (0.08), residues: 10860 helix: 0.62 (0.06), residues: 6780 sheet: None (None), residues: 0 loop : 0.19 (0.10), residues: 4080 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP p 309 HIS 0.005 0.001 HIS o 219 PHE 0.020 0.002 PHE h 241 TYR 0.024 0.002 TYR X 254 ARG 0.011 0.001 ARG p 253 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21720 Ramachandran restraints generated. 10860 Oldfield, 0 Emsley, 10860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21720 Ramachandran restraints generated. 10860 Oldfield, 0 Emsley, 10860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2159 residues out of total 9660 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 387 poor density : 1772 time to evaluate : 8.038 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: 1 218 MET cc_start: 0.5973 (tpt) cc_final: 0.5367 (tpt) REVERT: A 218 MET cc_start: 0.6509 (tpt) cc_final: 0.6157 (tpt) REVERT: A 308 LEU cc_start: 0.7191 (OUTLIER) cc_final: 0.6572 (tt) REVERT: B 182 GLU cc_start: 0.8017 (tp30) cc_final: 0.7651 (tp30) REVERT: B 292 GLN cc_start: 0.7248 (mt0) cc_final: 0.7043 (mt0) REVERT: B 308 LEU cc_start: 0.7060 (OUTLIER) cc_final: 0.6510 (tt) REVERT: C 256 LYS cc_start: 0.7202 (mmtt) cc_final: 0.6850 (mmtm) REVERT: D 218 MET cc_start: 0.6121 (tpt) cc_final: 0.5743 (tpt) REVERT: D 314 GLU cc_start: 0.7597 (mt-10) cc_final: 0.7120 (tt0) REVERT: E 203 LYS cc_start: 0.7956 (OUTLIER) cc_final: 0.7539 (mppt) REVERT: E 299 MET cc_start: 0.8490 (ttm) cc_final: 0.8282 (mtp) REVERT: E 328 MET cc_start: 0.7989 (mmm) cc_final: 0.7619 (tpt) REVERT: E 335 GLU cc_start: 0.5615 (OUTLIER) cc_final: 0.5213 (mt-10) REVERT: F 218 MET cc_start: 0.5824 (tpt) cc_final: 0.5404 (tpt) REVERT: F 329 LYS cc_start: 0.8136 (tttt) cc_final: 0.7675 (pttt) REVERT: G 251 GLN cc_start: 0.8062 (tt0) cc_final: 0.7853 (mt0) REVERT: G 307 MET cc_start: 0.6243 (mmm) cc_final: 0.5651 (mmm) REVERT: G 328 MET cc_start: 0.7846 (mmt) cc_final: 0.7605 (mmt) REVERT: H 190 GLU cc_start: 0.7892 (OUTLIER) cc_final: 0.7589 (tt0) REVERT: I 161 ARG cc_start: 0.5649 (ttp-170) cc_final: 0.5381 (tpp-160) REVERT: I 218 MET cc_start: 0.6529 (tpt) cc_final: 0.6057 (tpt) REVERT: I 305 ASN cc_start: 0.5473 (t0) cc_final: 0.5207 (t0) REVERT: I 316 LYS cc_start: 0.7021 (mtpt) cc_final: 0.6716 (mtpp) REVERT: J 165 LEU cc_start: 0.6065 (OUTLIER) cc_final: 0.5863 (mt) REVERT: J 243 SER cc_start: 0.7158 (OUTLIER) cc_final: 0.6753 (p) REVERT: J 308 LEU cc_start: 0.6744 (OUTLIER) cc_final: 0.6143 (tt) REVERT: K 256 LYS cc_start: 0.6837 (mmtm) cc_final: 0.6043 (mmtm) REVERT: K 308 LEU cc_start: 0.6899 (OUTLIER) cc_final: 0.6408 (tt) REVERT: K 309 TRP cc_start: 0.7527 (t-100) cc_final: 0.7323 (t60) REVERT: L 218 MET cc_start: 0.7213 (tpp) cc_final: 0.6855 (tpt) REVERT: L 256 LYS cc_start: 0.6956 (mmtt) cc_final: 0.6721 (mmtm) REVERT: M 186 GLU cc_start: 0.6771 (mm-30) cc_final: 0.6398 (mt-10) REVERT: M 218 MET cc_start: 0.5873 (tpt) cc_final: 0.5612 (tpt) REVERT: M 243 SER cc_start: 0.6705 (t) cc_final: 0.6480 (p) REVERT: M 256 LYS cc_start: 0.7915 (mtmt) cc_final: 0.7463 (mtpt) REVERT: M 307 MET cc_start: 0.6705 (tpt) cc_final: 0.6251 (tpt) REVERT: N 190 GLU cc_start: 0.7989 (tm-30) cc_final: 0.7703 (tm-30) REVERT: N 256 LYS cc_start: 0.8193 (ttpt) cc_final: 0.7982 (tptt) REVERT: O 186 GLU cc_start: 0.6605 (mm-30) cc_final: 0.6165 (mt-10) REVERT: O 283 ARG cc_start: 0.6111 (mtp85) cc_final: 0.5793 (ttm-80) REVERT: O 329 LYS cc_start: 0.8234 (tttt) cc_final: 0.7642 (pttt) REVERT: P 256 LYS cc_start: 0.7746 (ttpt) cc_final: 0.7542 (tptp) REVERT: Q 218 MET cc_start: 0.5769 (tpt) cc_final: 0.4903 (tpt) REVERT: Q 222 GLN cc_start: 0.6053 (mt0) cc_final: 0.5702 (mt0) REVERT: R 186 GLU cc_start: 0.7013 (pp20) cc_final: 0.6687 (tt0) REVERT: R 218 MET cc_start: 0.6093 (tpt) cc_final: 0.5885 (tpt) REVERT: R 335 GLU cc_start: 0.5941 (OUTLIER) cc_final: 0.5442 (mt-10) REVERT: S 299 MET cc_start: 0.8526 (ttm) cc_final: 0.8319 (mtp) REVERT: S 335 GLU cc_start: 0.5578 (OUTLIER) cc_final: 0.5286 (mt-10) REVERT: T 183 VAL cc_start: 0.6984 (t) cc_final: 0.6504 (t) REVERT: T 186 GLU cc_start: 0.7171 (pp20) cc_final: 0.6835 (tt0) REVERT: T 204 ARG cc_start: 0.5628 (ttm110) cc_final: 0.5386 (tpp80) REVERT: T 218 MET cc_start: 0.6283 (tpt) cc_final: 0.5609 (tpt) REVERT: T 251 GLN cc_start: 0.8082 (tt0) cc_final: 0.7845 (tt0) REVERT: T 335 GLU cc_start: 0.5447 (OUTLIER) cc_final: 0.5013 (mt-10) REVERT: U 203 LYS cc_start: 0.8101 (OUTLIER) cc_final: 0.7641 (mptt) REVERT: U 335 GLU cc_start: 0.5422 (OUTLIER) cc_final: 0.5050 (mt-10) REVERT: V 161 ARG cc_start: 0.6678 (OUTLIER) cc_final: 0.6164 (ttt90) REVERT: V 329 LYS cc_start: 0.8323 (tttt) cc_final: 0.7779 (pttt) REVERT: W 182 GLU cc_start: 0.7385 (mm-30) cc_final: 0.7154 (mp0) REVERT: W 251 GLN cc_start: 0.7990 (tt0) cc_final: 0.7757 (mt0) REVERT: W 328 MET cc_start: 0.7928 (mmt) cc_final: 0.7675 (mmt) REVERT: W 329 LYS cc_start: 0.7846 (ttmt) cc_final: 0.7506 (pttt) REVERT: X 206 LEU cc_start: 0.7771 (OUTLIER) cc_final: 0.7543 (mt) REVERT: X 251 GLN cc_start: 0.7906 (tt0) cc_final: 0.7650 (mt0) REVERT: X 256 LYS cc_start: 0.8285 (tptp) cc_final: 0.7997 (tptt) REVERT: Y 251 GLN cc_start: 0.8099 (tt0) cc_final: 0.7853 (mt0) REVERT: Y 283 ARG cc_start: 0.6554 (mtp85) cc_final: 0.6333 (mtp85) REVERT: Y 329 LYS cc_start: 0.8114 (tttt) cc_final: 0.7487 (pttt) REVERT: Z 227 SER cc_start: 0.6513 (p) cc_final: 0.6265 (t) REVERT: Z 231 GLU cc_start: 0.8134 (mp0) cc_final: 0.7773 (mm-30) REVERT: 0 161 ARG cc_start: 0.5430 (ttp-170) cc_final: 0.5038 (tpp-160) REVERT: 0 204 ARG cc_start: 0.5908 (ttm170) cc_final: 0.5546 (mtt90) REVERT: 0 216 ASP cc_start: 0.5297 (OUTLIER) cc_final: 0.4104 (t0) REVERT: 0 251 GLN cc_start: 0.8008 (tt0) cc_final: 0.7745 (tt0) REVERT: 0 299 MET cc_start: 0.8316 (mtm) cc_final: 0.8041 (mtm) REVERT: 0 305 ASN cc_start: 0.5538 (t0) cc_final: 0.5308 (t0) REVERT: 0 328 MET cc_start: 0.6971 (tpt) cc_final: 0.6693 (tpt) REVERT: 2 256 LYS cc_start: 0.8029 (tptp) cc_final: 0.7606 (ttpt) REVERT: 2 335 GLU cc_start: 0.5625 (OUTLIER) cc_final: 0.5203 (mt-10) REVERT: 3 218 MET cc_start: 0.6365 (tpt) cc_final: 0.6102 (tpt) REVERT: 3 256 LYS cc_start: 0.7856 (mtmt) cc_final: 0.7599 (tptp) REVERT: 3 327 LEU cc_start: 0.7503 (tp) cc_final: 0.7281 (mt) REVERT: 3 329 LYS cc_start: 0.8211 (tttt) cc_final: 0.7855 (pttt) REVERT: 4 186 GLU cc_start: 0.6315 (mm-30) cc_final: 0.6056 (mt-10) REVERT: 4 307 MET cc_start: 0.6627 (tpt) cc_final: 0.6296 (tpt) REVERT: 4 314 GLU cc_start: 0.7357 (mt-10) cc_final: 0.7140 (tt0) REVERT: 5 218 MET cc_start: 0.6227 (tpt) cc_final: 0.5653 (tpt) REVERT: 5 320 PRO cc_start: 0.5858 (Cg_endo) cc_final: 0.5561 (Cg_exo) REVERT: 6 308 LEU cc_start: 0.6699 (OUTLIER) cc_final: 0.5921 (tt) REVERT: 7 334 GLU cc_start: 0.7586 (OUTLIER) cc_final: 0.7052 (mp0) REVERT: 9 256 LYS cc_start: 0.6827 (mmtm) cc_final: 0.6227 (mmtm) REVERT: 9 308 LEU cc_start: 0.6818 (OUTLIER) cc_final: 0.6311 (tt) REVERT: a 218 MET cc_start: 0.6840 (tpp) cc_final: 0.6491 (tpt) REVERT: b 160 MET cc_start: 0.5510 (mtm) cc_final: 0.5213 (mtp) REVERT: b 186 GLU cc_start: 0.6661 (mm-30) cc_final: 0.6319 (mt-10) REVERT: b 193 LYS cc_start: 0.7220 (mmmm) cc_final: 0.6824 (mmmt) REVERT: b 218 MET cc_start: 0.6197 (tpt) cc_final: 0.5953 (tpt) REVERT: b 307 MET cc_start: 0.6798 (tpt) cc_final: 0.6531 (tpt) REVERT: c 218 MET cc_start: 0.6133 (tpt) cc_final: 0.5541 (tpt) REVERT: c 251 GLN cc_start: 0.7945 (tt0) cc_final: 0.7551 (mt0) REVERT: c 256 LYS cc_start: 0.8169 (ttpt) cc_final: 0.7891 (ttmt) REVERT: c 283 ARG cc_start: 0.6867 (OUTLIER) cc_final: 0.6203 (mtp180) REVERT: c 320 PRO cc_start: 0.5855 (Cg_endo) cc_final: 0.5559 (Cg_exo) REVERT: d 218 MET cc_start: 0.6313 (tpt) cc_final: 0.5410 (ttm) REVERT: d 308 LEU cc_start: 0.7077 (OUTLIER) cc_final: 0.6491 (tt) REVERT: e 218 MET cc_start: 0.6681 (OUTLIER) cc_final: 0.6395 (tpt) REVERT: f 186 GLU cc_start: 0.6551 (mm-30) cc_final: 0.6245 (mt-10) REVERT: f 218 MET cc_start: 0.6048 (tpt) cc_final: 0.5719 (tpt) REVERT: f 228 ILE cc_start: 0.5169 (pt) cc_final: 0.4888 (pt) REVERT: f 256 LYS cc_start: 0.7979 (mtmt) cc_final: 0.7623 (tmtt) REVERT: f 307 MET cc_start: 0.6521 (tpt) cc_final: 0.6311 (tpt) REVERT: f 314 GLU cc_start: 0.7378 (mt-10) cc_final: 0.7167 (tt0) REVERT: g 251 GLN cc_start: 0.7966 (tt0) cc_final: 0.7608 (mt0) REVERT: h 160 MET cc_start: 0.6317 (tpp) cc_final: 0.5713 (tpp) REVERT: h 211 ARG cc_start: 0.5058 (mmt90) cc_final: 0.4831 (mmm160) REVERT: h 218 MET cc_start: 0.6054 (tpt) cc_final: 0.5128 (ttm) REVERT: h 256 LYS cc_start: 0.7246 (tppt) cc_final: 0.7018 (ttpt) REVERT: i 216 ASP cc_start: 0.4909 (m-30) cc_final: 0.3795 (t0) REVERT: i 308 LEU cc_start: 0.6925 (OUTLIER) cc_final: 0.6438 (tt) REVERT: j 218 MET cc_start: 0.6318 (tpt) cc_final: 0.5608 (ttm) REVERT: j 335 GLU cc_start: 0.6304 (mt-10) cc_final: 0.5939 (mp0) REVERT: k 256 LYS cc_start: 0.8131 (ttpt) cc_final: 0.7864 (ttpt) REVERT: k 334 GLU cc_start: 0.8213 (OUTLIER) cc_final: 0.7254 (mp0) REVERT: l 218 MET cc_start: 0.6314 (OUTLIER) cc_final: 0.5385 (ttm) REVERT: l 256 LYS cc_start: 0.8044 (ptmm) cc_final: 0.7680 (tptt) REVERT: l 282 LYS cc_start: 0.6327 (mttt) cc_final: 0.6126 (mttm) REVERT: l 303 THR cc_start: 0.8400 (t) cc_final: 0.8101 (p) REVERT: m 182 GLU cc_start: 0.6839 (mm-30) cc_final: 0.6610 (mp0) REVERT: m 256 LYS cc_start: 0.8110 (ptmm) cc_final: 0.7592 (tptt) REVERT: m 282 LYS cc_start: 0.5946 (mttt) cc_final: 0.5741 (mttm) REVERT: n 218 MET cc_start: 0.6871 (tpp) cc_final: 0.6557 (ttm) REVERT: n 256 LYS cc_start: 0.8259 (ptmt) cc_final: 0.8058 (ttpt) REVERT: o 329 LYS cc_start: 0.8104 (tptt) cc_final: 0.7526 (pttt) REVERT: p 218 MET cc_start: 0.5577 (OUTLIER) cc_final: 0.5340 (tpt) REVERT: p 329 LYS cc_start: 0.8298 (tptm) cc_final: 0.7649 (pttt) REVERT: q 203 LYS cc_start: 0.8001 (OUTLIER) cc_final: 0.7635 (ttmt) REVERT: q 218 MET cc_start: 0.6321 (mmm) cc_final: 0.6100 (tpt) REVERT: q 307 MET cc_start: 0.6018 (mmm) cc_final: 0.5639 (mmm) REVERT: q 329 LYS cc_start: 0.8003 (tptm) cc_final: 0.7655 (tppt) REVERT: r 329 LYS cc_start: 0.8106 (tptm) cc_final: 0.7477 (pttt) REVERT: s 218 MET cc_start: 0.6423 (mmm) cc_final: 0.6079 (tpt) REVERT: s 222 GLN cc_start: 0.5997 (mt0) cc_final: 0.5610 (mt0) REVERT: s 329 LYS cc_start: 0.8236 (tptm) cc_final: 0.7726 (pttt) REVERT: u 161 ARG cc_start: 0.5597 (ttp-170) cc_final: 0.5273 (tpp-160) REVERT: u 204 ARG cc_start: 0.6111 (ttm170) cc_final: 0.5787 (mtt90) REVERT: u 218 MET cc_start: 0.6164 (tpt) cc_final: 0.5604 (tpt) REVERT: u 251 GLN cc_start: 0.8141 (tt0) cc_final: 0.7936 (tt0) REVERT: u 299 MET cc_start: 0.7960 (OUTLIER) cc_final: 0.7757 (mtt) REVERT: u 305 ASN cc_start: 0.5283 (t0) cc_final: 0.4890 (t0) REVERT: u 308 LEU cc_start: 0.7278 (OUTLIER) cc_final: 0.6405 (tt) REVERT: u 335 GLU cc_start: 0.5538 (OUTLIER) cc_final: 0.5151 (mt-10) REVERT: v 335 GLU cc_start: 0.5239 (OUTLIER) cc_final: 0.4735 (mt-10) REVERT: w 256 LYS cc_start: 0.7921 (mtmt) cc_final: 0.7644 (ttpt) REVERT: w 329 LYS cc_start: 0.8306 (tttt) cc_final: 0.7822 (pttt) REVERT: x 257 THR cc_start: 0.8033 (OUTLIER) cc_final: 0.7751 (m) REVERT: x 329 LYS cc_start: 0.8014 (tttt) cc_final: 0.7417 (pttt) outliers start: 387 outliers final: 168 residues processed: 2051 average time/residue: 0.8505 time to fit residues: 2869.1399 Evaluate side-chains 1518 residues out of total 9660 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 202 poor density : 1316 time to evaluate : 8.069 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 221 VAL Chi-restraints excluded: chain 1 residue 246 SER Chi-restraints excluded: chain A residue 209 SER Chi-restraints excluded: chain A residue 308 LEU Chi-restraints excluded: chain B residue 180 SER Chi-restraints excluded: chain B residue 183 VAL Chi-restraints excluded: chain B residue 308 LEU Chi-restraints excluded: chain B residue 317 ASP Chi-restraints excluded: chain C residue 257 THR Chi-restraints excluded: chain C residue 266 SER Chi-restraints excluded: chain D residue 160 MET Chi-restraints excluded: chain D residue 167 VAL Chi-restraints excluded: chain D residue 216 ASP Chi-restraints excluded: chain D residue 257 THR Chi-restraints excluded: chain E residue 203 LYS Chi-restraints excluded: chain E residue 316 LYS Chi-restraints excluded: chain E residue 331 ILE Chi-restraints excluded: chain E residue 335 GLU Chi-restraints excluded: chain F residue 161 ARG Chi-restraints excluded: chain F residue 257 THR Chi-restraints excluded: chain G residue 191 ILE Chi-restraints excluded: chain G residue 198 THR Chi-restraints excluded: chain G residue 216 ASP Chi-restraints excluded: chain G residue 257 THR Chi-restraints excluded: chain H residue 190 GLU Chi-restraints excluded: chain H residue 216 ASP Chi-restraints excluded: chain H residue 246 SER Chi-restraints excluded: chain I residue 215 LEU Chi-restraints excluded: chain I residue 308 LEU Chi-restraints excluded: chain I residue 317 ASP Chi-restraints excluded: chain J residue 163 ARG Chi-restraints excluded: chain J residue 165 LEU Chi-restraints excluded: chain J residue 198 THR Chi-restraints excluded: chain J residue 209 SER Chi-restraints excluded: chain J residue 243 SER Chi-restraints excluded: chain J residue 308 LEU Chi-restraints excluded: chain K residue 180 SER Chi-restraints excluded: chain K residue 183 VAL Chi-restraints excluded: chain K residue 198 THR Chi-restraints excluded: chain K residue 266 SER Chi-restraints excluded: chain K residue 308 LEU Chi-restraints excluded: chain L residue 219 HIS Chi-restraints excluded: chain L residue 257 THR Chi-restraints excluded: chain L residue 271 ARG Chi-restraints excluded: chain M residue 216 ASP Chi-restraints excluded: chain M residue 229 SER Chi-restraints excluded: chain M residue 257 THR Chi-restraints excluded: chain N residue 246 SER Chi-restraints excluded: chain O residue 161 ARG Chi-restraints excluded: chain O residue 178 GLU Chi-restraints excluded: chain O residue 257 THR Chi-restraints excluded: chain P residue 191 ILE Chi-restraints excluded: chain P residue 198 THR Chi-restraints excluded: chain P residue 257 THR Chi-restraints excluded: chain P residue 323 SER Chi-restraints excluded: chain Q residue 243 SER Chi-restraints excluded: chain Q residue 246 SER Chi-restraints excluded: chain Q residue 317 ASP Chi-restraints excluded: chain R residue 216 ASP Chi-restraints excluded: chain R residue 328 MET Chi-restraints excluded: chain R residue 335 GLU Chi-restraints excluded: chain S residue 331 ILE Chi-restraints excluded: chain S residue 335 GLU Chi-restraints excluded: chain T residue 216 ASP Chi-restraints excluded: chain T residue 308 LEU Chi-restraints excluded: chain T residue 335 GLU Chi-restraints excluded: chain U residue 203 LYS Chi-restraints excluded: chain U residue 331 ILE Chi-restraints excluded: chain U residue 335 GLU Chi-restraints excluded: chain V residue 161 ARG Chi-restraints excluded: chain V residue 230 VAL Chi-restraints excluded: chain V residue 257 THR Chi-restraints excluded: chain W residue 191 ILE Chi-restraints excluded: chain W residue 198 THR Chi-restraints excluded: chain X residue 206 LEU Chi-restraints excluded: chain X residue 216 ASP Chi-restraints excluded: chain Y residue 191 ILE Chi-restraints excluded: chain Y residue 198 THR Chi-restraints excluded: chain Y residue 216 ASP Chi-restraints excluded: chain Y residue 274 THR Chi-restraints excluded: chain Z residue 169 SER Chi-restraints excluded: chain Z residue 216 ASP Chi-restraints excluded: chain Z residue 246 SER Chi-restraints excluded: chain Z residue 317 ASP Chi-restraints excluded: chain 0 residue 216 ASP Chi-restraints excluded: chain 0 residue 308 LEU Chi-restraints excluded: chain 2 residue 331 ILE Chi-restraints excluded: chain 2 residue 335 GLU Chi-restraints excluded: chain 3 residue 216 ASP Chi-restraints excluded: chain 3 residue 228 ILE Chi-restraints excluded: chain 3 residue 304 LEU Chi-restraints excluded: chain 4 residue 162 TYR Chi-restraints excluded: chain 4 residue 257 THR Chi-restraints excluded: chain 5 residue 198 THR Chi-restraints excluded: chain 5 residue 216 ASP Chi-restraints excluded: chain 5 residue 229 SER Chi-restraints excluded: chain 5 residue 246 SER Chi-restraints excluded: chain 6 residue 198 THR Chi-restraints excluded: chain 6 residue 209 SER Chi-restraints excluded: chain 6 residue 260 GLU Chi-restraints excluded: chain 6 residue 308 LEU Chi-restraints excluded: chain 7 residue 180 SER Chi-restraints excluded: chain 7 residue 183 VAL Chi-restraints excluded: chain 7 residue 198 THR Chi-restraints excluded: chain 7 residue 266 SER Chi-restraints excluded: chain 7 residue 334 GLU Chi-restraints excluded: chain 8 residue 215 LEU Chi-restraints excluded: chain 8 residue 266 SER Chi-restraints excluded: chain 9 residue 180 SER Chi-restraints excluded: chain 9 residue 183 VAL Chi-restraints excluded: chain 9 residue 198 THR Chi-restraints excluded: chain 9 residue 308 LEU Chi-restraints excluded: chain 9 residue 317 ASP Chi-restraints excluded: chain a residue 198 THR Chi-restraints excluded: chain a residue 219 HIS Chi-restraints excluded: chain a residue 257 THR Chi-restraints excluded: chain a residue 271 ARG Chi-restraints excluded: chain b residue 257 THR Chi-restraints excluded: chain c residue 160 MET Chi-restraints excluded: chain c residue 209 SER Chi-restraints excluded: chain c residue 216 ASP Chi-restraints excluded: chain c residue 229 SER Chi-restraints excluded: chain c residue 246 SER Chi-restraints excluded: chain c residue 283 ARG Chi-restraints excluded: chain c residue 317 ASP Chi-restraints excluded: chain d residue 198 THR Chi-restraints excluded: chain d residue 209 SER Chi-restraints excluded: chain d residue 308 LEU Chi-restraints excluded: chain e residue 218 MET Chi-restraints excluded: chain e residue 219 HIS Chi-restraints excluded: chain f residue 257 THR Chi-restraints excluded: chain f residue 336 GLU Chi-restraints excluded: chain g residue 198 THR Chi-restraints excluded: chain g residue 209 SER Chi-restraints excluded: chain g residue 216 ASP Chi-restraints excluded: chain g residue 246 SER Chi-restraints excluded: chain h residue 198 THR Chi-restraints excluded: chain h residue 209 SER Chi-restraints excluded: chain h residue 216 ASP Chi-restraints excluded: chain h residue 308 LEU Chi-restraints excluded: chain i residue 180 SER Chi-restraints excluded: chain i residue 183 VAL Chi-restraints excluded: chain i residue 308 LEU Chi-restraints excluded: chain j residue 180 SER Chi-restraints excluded: chain j residue 216 ASP Chi-restraints excluded: chain j residue 237 PHE Chi-restraints excluded: chain j residue 303 THR Chi-restraints excluded: chain k residue 180 SER Chi-restraints excluded: chain k residue 303 THR Chi-restraints excluded: chain k residue 334 GLU Chi-restraints excluded: chain k residue 336 GLU Chi-restraints excluded: chain l residue 180 SER Chi-restraints excluded: chain l residue 185 LEU Chi-restraints excluded: chain l residue 216 ASP Chi-restraints excluded: chain l residue 218 MET Chi-restraints excluded: chain l residue 246 SER Chi-restraints excluded: chain m residue 180 SER Chi-restraints excluded: chain m residue 198 THR Chi-restraints excluded: chain m residue 216 ASP Chi-restraints excluded: chain m residue 231 GLU Chi-restraints excluded: chain m residue 237 PHE Chi-restraints excluded: chain m residue 272 LEU Chi-restraints excluded: chain m residue 303 THR Chi-restraints excluded: chain n residue 180 SER Chi-restraints excluded: chain n residue 237 PHE Chi-restraints excluded: chain n residue 272 LEU Chi-restraints excluded: chain n residue 303 THR Chi-restraints excluded: chain o residue 216 ASP Chi-restraints excluded: chain o residue 257 THR Chi-restraints excluded: chain o residue 323 SER Chi-restraints excluded: chain p residue 218 MET Chi-restraints excluded: chain p residue 257 THR Chi-restraints excluded: chain p residue 266 SER Chi-restraints excluded: chain q residue 203 LYS Chi-restraints excluded: chain q residue 257 THR Chi-restraints excluded: chain q residue 266 SER Chi-restraints excluded: chain r residue 216 ASP Chi-restraints excluded: chain r residue 230 VAL Chi-restraints excluded: chain r residue 257 THR Chi-restraints excluded: chain r residue 266 SER Chi-restraints excluded: chain r residue 299 MET Chi-restraints excluded: chain r residue 328 MET Chi-restraints excluded: chain s residue 216 ASP Chi-restraints excluded: chain s residue 257 THR Chi-restraints excluded: chain s residue 266 SER Chi-restraints excluded: chain t residue 243 SER Chi-restraints excluded: chain t residue 246 SER Chi-restraints excluded: chain u residue 216 ASP Chi-restraints excluded: chain u residue 299 MET Chi-restraints excluded: chain u residue 308 LEU Chi-restraints excluded: chain u residue 335 GLU Chi-restraints excluded: chain v residue 331 ILE Chi-restraints excluded: chain v residue 335 GLU Chi-restraints excluded: chain w residue 161 ARG Chi-restraints excluded: chain w residue 167 VAL Chi-restraints excluded: chain w residue 216 ASP Chi-restraints excluded: chain w residue 230 VAL Chi-restraints excluded: chain w residue 304 LEU Chi-restraints excluded: chain x residue 191 ILE Chi-restraints excluded: chain x residue 198 THR Chi-restraints excluded: chain x residue 257 THR Chi-restraints excluded: chain x residue 317 ASP Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1080 random chunks: chunk 869 optimal weight: 8.9990 chunk 592 optimal weight: 0.5980 chunk 15 optimal weight: 9.9990 chunk 777 optimal weight: 0.3980 chunk 430 optimal weight: 4.9990 chunk 890 optimal weight: 5.9990 chunk 721 optimal weight: 0.0070 chunk 1 optimal weight: 0.0070 chunk 533 optimal weight: 8.9990 chunk 937 optimal weight: 0.1980 chunk 263 optimal weight: 1.9990 overall best weight: 0.2416 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 222 GLN D 306 GLN E 251 GLN I 318 GLN M 306 GLN N 222 GLN U 251 GLN Y 222 GLN 0 318 GLN 4 306 GLN 6 318 GLN a 259 GLN b 306 GLN c 222 GLN d 251 GLN e 187 GLN f 306 GLN k 251 GLN o 251 GLN ** p 251 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 222 GLN q 251 GLN ** r 251 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 251 GLN u 318 GLN ** v 251 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7054 moved from start: 0.8121 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.050 91200 Z= 0.140 Angle : 0.505 11.363 123060 Z= 0.265 Chirality : 0.035 0.185 13500 Planarity : 0.004 0.059 16020 Dihedral : 4.207 23.978 12240 Min Nonbonded Distance : 2.122 Molprobity Statistics. All-atom Clashscore : 6.52 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.22 % Favored : 98.78 % Rotamer: Outliers : 1.87 % Allowed : 17.41 % Favored : 80.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.09 (0.08), residues: 10860 helix: 1.20 (0.06), residues: 6900 sheet: None (None), residues: 0 loop : 0.03 (0.09), residues: 3960 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP K 205 HIS 0.002 0.000 HIS 6 219 PHE 0.013 0.001 PHE Y 168 TYR 0.019 0.001 TYR H 254 ARG 0.007 0.000 ARG S 253 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21720 Ramachandran restraints generated. 10860 Oldfield, 0 Emsley, 10860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21720 Ramachandran restraints generated. 10860 Oldfield, 0 Emsley, 10860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1726 residues out of total 9660 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 181 poor density : 1545 time to evaluate : 7.889 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 218 MET cc_start: 0.5966 (tpt) cc_final: 0.5464 (tpt) REVERT: 1 256 LYS cc_start: 0.8196 (ttpt) cc_final: 0.7836 (ttpt) REVERT: A 218 MET cc_start: 0.6436 (tpt) cc_final: 0.6051 (tpt) REVERT: B 263 GLU cc_start: 0.6571 (OUTLIER) cc_final: 0.6343 (tm-30) REVERT: D 218 MET cc_start: 0.5932 (tpt) cc_final: 0.5454 (tpt) REVERT: D 307 MET cc_start: 0.6801 (tpt) cc_final: 0.6521 (tpt) REVERT: D 314 GLU cc_start: 0.7523 (mt-10) cc_final: 0.7124 (tt0) REVERT: E 203 LYS cc_start: 0.7885 (OUTLIER) cc_final: 0.7469 (mppt) REVERT: F 218 MET cc_start: 0.5504 (tpt) cc_final: 0.5093 (tpt) REVERT: F 239 GLN cc_start: 0.7761 (tt0) cc_final: 0.7534 (mt0) REVERT: F 329 LYS cc_start: 0.8051 (tttt) cc_final: 0.7589 (pttt) REVERT: G 256 LYS cc_start: 0.7887 (tptp) cc_final: 0.7575 (ttpt) REVERT: G 307 MET cc_start: 0.6022 (mmm) cc_final: 0.5501 (mmm) REVERT: G 329 LYS cc_start: 0.7833 (ttpt) cc_final: 0.7472 (pttt) REVERT: H 218 MET cc_start: 0.5714 (tpt) cc_final: 0.5490 (mmp) REVERT: H 256 LYS cc_start: 0.7724 (tptp) cc_final: 0.7287 (ttpt) REVERT: I 161 ARG cc_start: 0.5518 (ttp-170) cc_final: 0.5210 (tpp-160) REVERT: I 218 MET cc_start: 0.6537 (tpt) cc_final: 0.6118 (tpt) REVERT: J 218 MET cc_start: 0.5801 (OUTLIER) cc_final: 0.5366 (tpt) REVERT: J 307 MET cc_start: 0.5767 (tpt) cc_final: 0.5517 (tpt) REVERT: J 308 LEU cc_start: 0.6770 (OUTLIER) cc_final: 0.6294 (tt) REVERT: K 182 GLU cc_start: 0.7765 (tp30) cc_final: 0.7295 (mt-10) REVERT: K 256 LYS cc_start: 0.6410 (mmtm) cc_final: 0.5980 (mmtm) REVERT: L 256 LYS cc_start: 0.6764 (mmtt) cc_final: 0.6540 (mmtm) REVERT: M 183 VAL cc_start: 0.7722 (m) cc_final: 0.7505 (m) REVERT: M 218 MET cc_start: 0.5787 (tpt) cc_final: 0.5501 (tpt) REVERT: M 256 LYS cc_start: 0.7713 (mtmt) cc_final: 0.7319 (mtpt) REVERT: M 307 MET cc_start: 0.6586 (tpt) cc_final: 0.6368 (tpt) REVERT: N 218 MET cc_start: 0.6082 (tpt) cc_final: 0.5443 (tpt) REVERT: O 186 GLU cc_start: 0.6578 (mm-30) cc_final: 0.6133 (mm-30) REVERT: O 329 LYS cc_start: 0.8152 (tttt) cc_final: 0.7621 (pttt) REVERT: P 251 GLN cc_start: 0.7994 (tt0) cc_final: 0.7601 (mt0) REVERT: P 329 LYS cc_start: 0.7845 (ttpt) cc_final: 0.7273 (pttt) REVERT: Q 218 MET cc_start: 0.5979 (tpt) cc_final: 0.5250 (tpt) REVERT: Q 222 GLN cc_start: 0.5700 (mt0) cc_final: 0.5378 (mt0) REVERT: R 186 GLU cc_start: 0.7031 (pp20) cc_final: 0.6704 (tt0) REVERT: R 204 ARG cc_start: 0.5531 (ttm170) cc_final: 0.5272 (tpp80) REVERT: R 218 MET cc_start: 0.6141 (tpt) cc_final: 0.5796 (tpt) REVERT: R 256 LYS cc_start: 0.7954 (tptp) cc_final: 0.7407 (ttmt) REVERT: R 299 MET cc_start: 0.7862 (mtm) cc_final: 0.7638 (mtm) REVERT: S 256 LYS cc_start: 0.7395 (ttpt) cc_final: 0.7041 (mmtm) REVERT: S 328 MET cc_start: 0.8201 (mmm) cc_final: 0.7579 (mmt) REVERT: T 183 VAL cc_start: 0.6940 (t) cc_final: 0.6451 (t) REVERT: T 218 MET cc_start: 0.6286 (tpt) cc_final: 0.5633 (tpt) REVERT: T 251 GLN cc_start: 0.7971 (tt0) cc_final: 0.7730 (tt0) REVERT: T 256 LYS cc_start: 0.7836 (tptp) cc_final: 0.7288 (ttmt) REVERT: T 308 LEU cc_start: 0.7353 (OUTLIER) cc_final: 0.6688 (tt) REVERT: U 225 ASN cc_start: 0.6153 (t0) cc_final: 0.5846 (m-40) REVERT: V 178 GLU cc_start: 0.3862 (OUTLIER) cc_final: 0.3566 (mm-30) REVERT: V 218 MET cc_start: 0.6193 (tpt) cc_final: 0.5665 (tpt) REVERT: V 256 LYS cc_start: 0.7630 (ttpt) cc_final: 0.7366 (mmtm) REVERT: V 329 LYS cc_start: 0.8146 (tttt) cc_final: 0.7693 (pttt) REVERT: W 182 GLU cc_start: 0.7191 (mm-30) cc_final: 0.6954 (mp0) REVERT: W 256 LYS cc_start: 0.7426 (tptp) cc_final: 0.6850 (ttpt) REVERT: W 329 LYS cc_start: 0.7627 (ttmt) cc_final: 0.7358 (pttt) REVERT: X 218 MET cc_start: 0.5690 (tpt) cc_final: 0.5471 (tpt) REVERT: X 222 GLN cc_start: 0.6048 (mt0) cc_final: 0.5633 (mt0) REVERT: X 256 LYS cc_start: 0.8069 (tptp) cc_final: 0.7747 (tptt) REVERT: X 318 GLN cc_start: 0.7626 (OUTLIER) cc_final: 0.7355 (mp10) REVERT: Y 329 LYS cc_start: 0.7994 (tttt) cc_final: 0.7250 (pttt) REVERT: Z 218 MET cc_start: 0.5452 (tpt) cc_final: 0.5100 (tpt) REVERT: Z 227 SER cc_start: 0.6621 (p) cc_final: 0.6354 (t) REVERT: 0 161 ARG cc_start: 0.5445 (ttp-170) cc_final: 0.5121 (tpp-160) REVERT: 0 204 ARG cc_start: 0.5817 (ttm170) cc_final: 0.5572 (mtt90) REVERT: 0 218 MET cc_start: 0.5861 (mmt) cc_final: 0.5364 (tpt) REVERT: 0 256 LYS cc_start: 0.8000 (tptp) cc_final: 0.7413 (ttmt) REVERT: 0 299 MET cc_start: 0.8008 (mtm) cc_final: 0.7803 (mtm) REVERT: 0 308 LEU cc_start: 0.7187 (OUTLIER) cc_final: 0.6431 (tt) REVERT: 2 256 LYS cc_start: 0.7679 (tptp) cc_final: 0.7227 (ttpt) REVERT: 3 218 MET cc_start: 0.6551 (tpt) cc_final: 0.6054 (tpt) REVERT: 3 327 LEU cc_start: 0.7489 (tp) cc_final: 0.7191 (mt) REVERT: 3 329 LYS cc_start: 0.8227 (tttt) cc_final: 0.7776 (pttt) REVERT: 4 186 GLU cc_start: 0.6346 (mm-30) cc_final: 0.6087 (mt-10) REVERT: 4 211 ARG cc_start: 0.6262 (OUTLIER) cc_final: 0.5818 (ptt180) REVERT: 4 307 MET cc_start: 0.6548 (tpt) cc_final: 0.6047 (tpt) REVERT: 5 218 MET cc_start: 0.6264 (tpt) cc_final: 0.5759 (tpt) REVERT: 5 320 PRO cc_start: 0.5740 (Cg_endo) cc_final: 0.5452 (Cg_exo) REVERT: 6 218 MET cc_start: 0.6017 (tpt) cc_final: 0.5587 (tpt) REVERT: 6 256 LYS cc_start: 0.8240 (ttpt) cc_final: 0.8006 (tppt) REVERT: 6 260 GLU cc_start: 0.6349 (OUTLIER) cc_final: 0.5520 (pt0) REVERT: 7 182 GLU cc_start: 0.7752 (tp30) cc_final: 0.7342 (mp0) REVERT: 7 334 GLU cc_start: 0.7229 (OUTLIER) cc_final: 0.6691 (mp0) REVERT: 9 256 LYS cc_start: 0.6579 (mmtm) cc_final: 0.6059 (mmtm) REVERT: a 218 MET cc_start: 0.6792 (tpp) cc_final: 0.6486 (tpt) REVERT: b 186 GLU cc_start: 0.6704 (mm-30) cc_final: 0.6395 (mt-10) REVERT: b 193 LYS cc_start: 0.7283 (mmmm) cc_final: 0.6942 (mmmt) REVERT: b 307 MET cc_start: 0.6790 (tpt) cc_final: 0.6353 (tpt) REVERT: b 314 GLU cc_start: 0.7412 (mt-10) cc_final: 0.7162 (tt0) REVERT: c 218 MET cc_start: 0.6268 (tpt) cc_final: 0.5455 (tpt) REVERT: c 320 PRO cc_start: 0.5890 (Cg_endo) cc_final: 0.5629 (Cg_exo) REVERT: e 218 MET cc_start: 0.6525 (mmt) cc_final: 0.6296 (tpt) REVERT: e 306 GLN cc_start: 0.6573 (tp40) cc_final: 0.6222 (tm-30) REVERT: e 329 LYS cc_start: 0.7267 (ttmt) cc_final: 0.7019 (ttpp) REVERT: f 186 GLU cc_start: 0.6678 (mm-30) cc_final: 0.6361 (mt-10) REVERT: f 211 ARG cc_start: 0.6392 (OUTLIER) cc_final: 0.5941 (ptt180) REVERT: f 218 MET cc_start: 0.5841 (tpt) cc_final: 0.5524 (tpt) REVERT: f 256 LYS cc_start: 0.7844 (mtmt) cc_final: 0.7453 (tptt) REVERT: f 306 GLN cc_start: 0.5754 (tp40) cc_final: 0.5313 (tm-30) REVERT: f 307 MET cc_start: 0.6494 (tpt) cc_final: 0.6250 (tpt) REVERT: f 314 GLU cc_start: 0.7407 (mt-10) cc_final: 0.7171 (tt0) REVERT: g 218 MET cc_start: 0.6188 (tpt) cc_final: 0.5457 (tpt) REVERT: g 251 GLN cc_start: 0.7787 (tt0) cc_final: 0.7551 (mt0) REVERT: h 160 MET cc_start: 0.6354 (tpp) cc_final: 0.5945 (tpp) REVERT: h 218 MET cc_start: 0.5995 (tpt) cc_final: 0.5103 (ttm) REVERT: h 261 GLU cc_start: 0.7418 (tp30) cc_final: 0.7102 (tt0) REVERT: i 182 GLU cc_start: 0.7822 (tp30) cc_final: 0.7313 (mp0) REVERT: j 218 MET cc_start: 0.6319 (tpt) cc_final: 0.6011 (tpp) REVERT: j 237 PHE cc_start: 0.8412 (OUTLIER) cc_final: 0.8004 (m-80) REVERT: j 334 GLU cc_start: 0.8151 (OUTLIER) cc_final: 0.7156 (mp0) REVERT: k 256 LYS cc_start: 0.8065 (ttpt) cc_final: 0.7850 (ttpt) REVERT: l 218 MET cc_start: 0.6345 (OUTLIER) cc_final: 0.5493 (ttm) REVERT: l 303 THR cc_start: 0.8374 (t) cc_final: 0.8077 (p) REVERT: l 334 GLU cc_start: 0.7987 (OUTLIER) cc_final: 0.6926 (mp0) REVERT: m 182 GLU cc_start: 0.7073 (mm-30) cc_final: 0.6850 (mp0) REVERT: m 256 LYS cc_start: 0.7943 (ptmm) cc_final: 0.7596 (tptt) REVERT: n 218 MET cc_start: 0.6772 (tpp) cc_final: 0.6423 (ttm) REVERT: n 256 LYS cc_start: 0.8106 (ptmt) cc_final: 0.7888 (ttpt) REVERT: o 218 MET cc_start: 0.5889 (tpt) cc_final: 0.5494 (tpt) REVERT: o 260 GLU cc_start: 0.7103 (mm-30) cc_final: 0.6624 (mm-30) REVERT: o 329 LYS cc_start: 0.8050 (tptt) cc_final: 0.7476 (pttt) REVERT: p 329 LYS cc_start: 0.8193 (tptm) cc_final: 0.7587 (pttt) REVERT: q 218 MET cc_start: 0.6335 (mmm) cc_final: 0.5992 (tpt) REVERT: q 329 LYS cc_start: 0.7979 (tptm) cc_final: 0.7635 (tppt) REVERT: r 218 MET cc_start: 0.5599 (OUTLIER) cc_final: 0.5381 (tpt) REVERT: r 299 MET cc_start: 0.8144 (ttm) cc_final: 0.7935 (mtm) REVERT: r 329 LYS cc_start: 0.8048 (tptm) cc_final: 0.7395 (pttt) REVERT: s 218 MET cc_start: 0.6568 (mmm) cc_final: 0.6109 (tpt) REVERT: s 222 GLN cc_start: 0.6078 (mt0) cc_final: 0.5710 (mt0) REVERT: s 256 LYS cc_start: 0.7354 (tptp) cc_final: 0.6936 (ttmt) REVERT: s 307 MET cc_start: 0.6098 (mmm) cc_final: 0.5717 (mmm) REVERT: s 329 LYS cc_start: 0.8098 (tptm) cc_final: 0.7642 (pttt) REVERT: t 194 GLU cc_start: 0.7802 (OUTLIER) cc_final: 0.7485 (pm20) REVERT: t 218 MET cc_start: 0.6027 (tpt) cc_final: 0.5529 (tpt) REVERT: t 328 MET cc_start: 0.6631 (tpt) cc_final: 0.6280 (tpt) REVERT: u 161 ARG cc_start: 0.5628 (ttp-170) cc_final: 0.5261 (tpp-160) REVERT: u 186 GLU cc_start: 0.7086 (pp20) cc_final: 0.6615 (tt0) REVERT: u 204 ARG cc_start: 0.6084 (ttm170) cc_final: 0.5855 (mmt90) REVERT: u 218 MET cc_start: 0.6018 (tpt) cc_final: 0.5528 (tpt) REVERT: u 305 ASN cc_start: 0.5108 (t0) cc_final: 0.4791 (t0) REVERT: v 203 LYS cc_start: 0.7939 (OUTLIER) cc_final: 0.7419 (mppt) REVERT: w 161 ARG cc_start: 0.6581 (OUTLIER) cc_final: 0.5955 (ttt90) REVERT: w 239 GLN cc_start: 0.7776 (tt0) cc_final: 0.7536 (tt0) REVERT: w 256 LYS cc_start: 0.7652 (mtmt) cc_final: 0.7200 (mmtm) REVERT: w 329 LYS cc_start: 0.8226 (tttt) cc_final: 0.7795 (pttt) REVERT: x 329 LYS cc_start: 0.7993 (tttt) cc_final: 0.7302 (pttt) outliers start: 181 outliers final: 90 residues processed: 1667 average time/residue: 0.8426 time to fit residues: 2329.2452 Evaluate side-chains 1420 residues out of total 9660 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 110 poor density : 1310 time to evaluate : 7.707 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 198 THR Chi-restraints excluded: chain A residue 209 SER Chi-restraints excluded: chain A residue 216 ASP Chi-restraints excluded: chain B residue 180 SER Chi-restraints excluded: chain B residue 263 GLU Chi-restraints excluded: chain B residue 317 ASP Chi-restraints excluded: chain D residue 209 SER Chi-restraints excluded: chain D residue 257 THR Chi-restraints excluded: chain E residue 203 LYS Chi-restraints excluded: chain F residue 161 ARG Chi-restraints excluded: chain F residue 257 THR Chi-restraints excluded: chain G residue 189 THR Chi-restraints excluded: chain G residue 317 ASP Chi-restraints excluded: chain I residue 180 SER Chi-restraints excluded: chain I residue 215 LEU Chi-restraints excluded: chain I residue 317 ASP Chi-restraints excluded: chain J residue 198 THR Chi-restraints excluded: chain J residue 218 MET Chi-restraints excluded: chain J residue 308 LEU Chi-restraints excluded: chain K residue 180 SER Chi-restraints excluded: chain L residue 271 ARG Chi-restraints excluded: chain N residue 216 ASP Chi-restraints excluded: chain O residue 161 ARG Chi-restraints excluded: chain O residue 257 THR Chi-restraints excluded: chain O residue 266 SER Chi-restraints excluded: chain O residue 291 ASP Chi-restraints excluded: chain P residue 167 VAL Chi-restraints excluded: chain P residue 229 SER Chi-restraints excluded: chain Q residue 246 SER Chi-restraints excluded: chain Q residue 317 ASP Chi-restraints excluded: chain R residue 216 ASP Chi-restraints excluded: chain R residue 328 MET Chi-restraints excluded: chain S residue 307 MET Chi-restraints excluded: chain T residue 308 LEU Chi-restraints excluded: chain U residue 227 SER Chi-restraints excluded: chain V residue 178 GLU Chi-restraints excluded: chain V residue 257 THR Chi-restraints excluded: chain V residue 304 LEU Chi-restraints excluded: chain W residue 167 VAL Chi-restraints excluded: chain W residue 317 ASP Chi-restraints excluded: chain X residue 318 GLN Chi-restraints excluded: chain Y residue 167 VAL Chi-restraints excluded: chain Y residue 189 THR Chi-restraints excluded: chain Y residue 191 ILE Chi-restraints excluded: chain Y residue 222 GLN Chi-restraints excluded: chain Z residue 216 ASP Chi-restraints excluded: chain 0 residue 308 LEU Chi-restraints excluded: chain 3 residue 257 THR Chi-restraints excluded: chain 3 residue 304 LEU Chi-restraints excluded: chain 4 residue 209 SER Chi-restraints excluded: chain 4 residue 211 ARG Chi-restraints excluded: chain 6 residue 260 GLU Chi-restraints excluded: chain 7 residue 180 SER Chi-restraints excluded: chain 7 residue 334 GLU Chi-restraints excluded: chain 9 residue 180 SER Chi-restraints excluded: chain 9 residue 308 LEU Chi-restraints excluded: chain 9 residue 327 LEU Chi-restraints excluded: chain a residue 198 THR Chi-restraints excluded: chain a residue 257 THR Chi-restraints excluded: chain a residue 271 ARG Chi-restraints excluded: chain b residue 257 THR Chi-restraints excluded: chain d residue 209 SER Chi-restraints excluded: chain e residue 198 THR Chi-restraints excluded: chain f residue 211 ARG Chi-restraints excluded: chain f residue 257 THR Chi-restraints excluded: chain f residue 317 ASP Chi-restraints excluded: chain f residue 336 GLU Chi-restraints excluded: chain g residue 189 THR Chi-restraints excluded: chain g residue 198 THR Chi-restraints excluded: chain g residue 317 ASP Chi-restraints excluded: chain h residue 216 ASP Chi-restraints excluded: chain i residue 180 SER Chi-restraints excluded: chain j residue 180 SER Chi-restraints excluded: chain j residue 216 ASP Chi-restraints excluded: chain j residue 237 PHE Chi-restraints excluded: chain j residue 266 SER Chi-restraints excluded: chain j residue 334 GLU Chi-restraints excluded: chain k residue 180 SER Chi-restraints excluded: chain l residue 180 SER Chi-restraints excluded: chain l residue 216 ASP Chi-restraints excluded: chain l residue 218 MET Chi-restraints excluded: chain l residue 246 SER Chi-restraints excluded: chain l residue 334 GLU Chi-restraints excluded: chain m residue 180 SER Chi-restraints excluded: chain m residue 231 GLU Chi-restraints excluded: chain m residue 237 PHE Chi-restraints excluded: chain m residue 272 LEU Chi-restraints excluded: chain n residue 198 THR Chi-restraints excluded: chain n residue 272 LEU Chi-restraints excluded: chain o residue 186 GLU Chi-restraints excluded: chain o residue 323 SER Chi-restraints excluded: chain r residue 218 MET Chi-restraints excluded: chain r residue 230 VAL Chi-restraints excluded: chain r residue 291 ASP Chi-restraints excluded: chain r residue 328 MET Chi-restraints excluded: chain s residue 189 THR Chi-restraints excluded: chain t residue 180 SER Chi-restraints excluded: chain t residue 194 GLU Chi-restraints excluded: chain t residue 246 SER Chi-restraints excluded: chain u residue 160 MET Chi-restraints excluded: chain u residue 198 THR Chi-restraints excluded: chain u residue 216 ASP Chi-restraints excluded: chain u residue 308 LEU Chi-restraints excluded: chain u residue 328 MET Chi-restraints excluded: chain v residue 203 LYS Chi-restraints excluded: chain w residue 161 ARG Chi-restraints excluded: chain w residue 257 THR Chi-restraints excluded: chain w residue 304 LEU Chi-restraints excluded: chain x residue 167 VAL Chi-restraints excluded: chain x residue 317 ASP Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1080 random chunks: chunk 351 optimal weight: 8.9990 chunk 940 optimal weight: 4.9990 chunk 206 optimal weight: 0.9980 chunk 612 optimal weight: 20.0000 chunk 257 optimal weight: 8.9990 chunk 1044 optimal weight: 5.9990 chunk 867 optimal weight: 8.9990 chunk 483 optimal weight: 9.9990 chunk 86 optimal weight: 10.0000 chunk 345 optimal weight: 3.9990 chunk 548 optimal weight: 9.9990 overall best weight: 4.9988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 318 GLN ** E 251 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 318 GLN X 318 GLN 0 318 GLN ** 4 251 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 306 GLN ** 8 259 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 251 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 306 GLN d 292 GLN d 318 GLN ** f 251 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 251 GLN ** p 251 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 222 GLN ** q 251 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 251 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 251 GLN ** v 251 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7316 moved from start: 0.9363 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.124 91200 Z= 0.368 Angle : 0.791 13.905 123060 Z= 0.394 Chirality : 0.042 0.290 13500 Planarity : 0.006 0.137 16020 Dihedral : 4.940 20.279 12240 Min Nonbonded Distance : 2.066 Molprobity Statistics. All-atom Clashscore : 7.83 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.51 % Favored : 98.49 % Rotamer: Outliers : 3.62 % Allowed : 17.15 % Favored : 79.22 % 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: 0.14 (0.07), residues: 10860 helix: 0.43 (0.06), residues: 6840 sheet: None (None), residues: 0 loop : -0.30 (0.09), residues: 4020 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.003 TRP p 309 HIS 0.008 0.001 HIS Y 219 PHE 0.024 0.003 PHE h 241 TYR 0.026 0.003 TYR 6 268 ARG 0.022 0.001 ARG n 287 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21720 Ramachandran restraints generated. 10860 Oldfield, 0 Emsley, 10860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21720 Ramachandran restraints generated. 10860 Oldfield, 0 Emsley, 10860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1844 residues out of total 9660 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 350 poor density : 1494 time to evaluate : 7.799 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 218 MET cc_start: 0.6594 (tpt) cc_final: 0.6026 (tpt) REVERT: A 218 MET cc_start: 0.6604 (tpt) cc_final: 0.6162 (tpt) REVERT: A 231 GLU cc_start: 0.7750 (mp0) cc_final: 0.7480 (mm-30) REVERT: A 308 LEU cc_start: 0.7442 (OUTLIER) cc_final: 0.6834 (tt) REVERT: A 328 MET cc_start: 0.7202 (tpt) cc_final: 0.6759 (tpt) REVERT: B 263 GLU cc_start: 0.7265 (OUTLIER) cc_final: 0.6307 (tt0) REVERT: B 308 LEU cc_start: 0.7534 (OUTLIER) cc_final: 0.7011 (tt) REVERT: C 161 ARG cc_start: 0.7419 (ttt-90) cc_final: 0.7169 (tmt-80) REVERT: D 218 MET cc_start: 0.6259 (tpt) cc_final: 0.6018 (tpt) REVERT: E 161 ARG cc_start: 0.6320 (ttp-170) cc_final: 0.5261 (tpp-160) REVERT: E 203 LYS cc_start: 0.8122 (OUTLIER) cc_final: 0.7556 (mppt) REVERT: E 218 MET cc_start: 0.6106 (mmp) cc_final: 0.5806 (tpt) REVERT: E 328 MET cc_start: 0.7831 (mmt) cc_final: 0.7537 (tpt) REVERT: G 186 GLU cc_start: 0.7110 (OUTLIER) cc_final: 0.6614 (mt-10) REVERT: G 191 ILE cc_start: 0.7892 (OUTLIER) cc_final: 0.7418 (mt) REVERT: G 218 MET cc_start: 0.6430 (tpt) cc_final: 0.6124 (tpt) REVERT: G 239 GLN cc_start: 0.7957 (tt0) cc_final: 0.7752 (mt0) REVERT: G 307 MET cc_start: 0.6246 (mmm) cc_final: 0.5774 (mmm) REVERT: G 329 LYS cc_start: 0.7796 (ttpt) cc_final: 0.7540 (pttt) REVERT: H 218 MET cc_start: 0.6304 (tpt) cc_final: 0.5432 (tpt) REVERT: H 251 GLN cc_start: 0.8003 (tt0) cc_final: 0.7802 (mt0) REVERT: H 256 LYS cc_start: 0.8306 (tptp) cc_final: 0.7972 (ttpt) REVERT: H 332 ARG cc_start: 0.6978 (OUTLIER) cc_final: 0.6069 (tpt-90) REVERT: I 218 MET cc_start: 0.6911 (tpt) cc_final: 0.6248 (tpt) REVERT: I 256 LYS cc_start: 0.8462 (tptp) cc_final: 0.8139 (ttmt) REVERT: I 308 LEU cc_start: 0.7580 (OUTLIER) cc_final: 0.6876 (tt) REVERT: J 218 MET cc_start: 0.6444 (tpt) cc_final: 0.5767 (tpt) REVERT: J 243 SER cc_start: 0.7258 (OUTLIER) cc_final: 0.6903 (p) REVERT: J 307 MET cc_start: 0.6439 (tpt) cc_final: 0.6210 (tpt) REVERT: J 308 LEU cc_start: 0.7269 (OUTLIER) cc_final: 0.6763 (tt) REVERT: K 256 LYS cc_start: 0.6691 (mmtm) cc_final: 0.6065 (mmtm) REVERT: K 308 LEU cc_start: 0.7573 (OUTLIER) cc_final: 0.7197 (tt) REVERT: L 218 MET cc_start: 0.7529 (tpp) cc_final: 0.7170 (tpt) REVERT: L 224 ASP cc_start: 0.7392 (t0) cc_final: 0.7132 (t0) REVERT: L 256 LYS cc_start: 0.7081 (mmtt) cc_final: 0.6860 (mmtm) REVERT: L 264 LYS cc_start: 0.8074 (mttt) cc_final: 0.7660 (mtmm) REVERT: M 211 ARG cc_start: 0.6478 (OUTLIER) cc_final: 0.6084 (ptp-170) REVERT: M 218 MET cc_start: 0.6031 (tpt) cc_final: 0.5795 (tpt) REVERT: M 256 LYS cc_start: 0.8226 (mtmt) cc_final: 0.7759 (tptt) REVERT: N 218 MET cc_start: 0.6453 (tpt) cc_final: 0.5895 (tpt) REVERT: N 256 LYS cc_start: 0.8426 (tptp) cc_final: 0.7999 (tppt) REVERT: N 305 ASN cc_start: 0.5342 (p0) cc_final: 0.5036 (p0) REVERT: O 161 ARG cc_start: 0.6581 (OUTLIER) cc_final: 0.6253 (ttt90) REVERT: O 218 MET cc_start: 0.6182 (tpt) cc_final: 0.5974 (tpt) REVERT: O 256 LYS cc_start: 0.8116 (ttpt) cc_final: 0.7836 (tptp) REVERT: O 327 LEU cc_start: 0.7894 (OUTLIER) cc_final: 0.7683 (mp) REVERT: P 191 ILE cc_start: 0.7528 (OUTLIER) cc_final: 0.7209 (mt) REVERT: P 222 GLN cc_start: 0.7205 (mm-40) cc_final: 0.6966 (mm110) REVERT: P 323 SER cc_start: 0.7201 (OUTLIER) cc_final: 0.6536 (m) REVERT: Q 218 MET cc_start: 0.6349 (tpt) cc_final: 0.5425 (tpt) REVERT: Q 299 MET cc_start: 0.8646 (mtm) cc_final: 0.8398 (mtp) REVERT: R 186 GLU cc_start: 0.7153 (pp20) cc_final: 0.6951 (tt0) REVERT: R 218 MET cc_start: 0.6381 (tpt) cc_final: 0.6135 (mmp) REVERT: R 256 LYS cc_start: 0.8403 (tptp) cc_final: 0.7888 (ttmt) REVERT: R 299 MET cc_start: 0.8439 (mtm) cc_final: 0.8215 (mtm) REVERT: S 335 GLU cc_start: 0.5608 (OUTLIER) cc_final: 0.5366 (mt-10) REVERT: T 218 MET cc_start: 0.6540 (tpt) cc_final: 0.5675 (tpt) REVERT: T 256 LYS cc_start: 0.8291 (tptp) cc_final: 0.7829 (ttmt) REVERT: T 308 LEU cc_start: 0.7618 (OUTLIER) cc_final: 0.6937 (tt) REVERT: T 335 GLU cc_start: 0.5647 (OUTLIER) cc_final: 0.5399 (mt-10) REVERT: U 203 LYS cc_start: 0.8318 (OUTLIER) cc_final: 0.8033 (mttm) REVERT: U 218 MET cc_start: 0.6248 (mmp) cc_final: 0.5649 (tpt) REVERT: V 178 GLU cc_start: 0.4615 (OUTLIER) cc_final: 0.4064 (mp0) REVERT: V 256 LYS cc_start: 0.8124 (ttpt) cc_final: 0.7558 (ttpt) REVERT: V 329 LYS cc_start: 0.8221 (tttt) cc_final: 0.7898 (ttpp) REVERT: W 182 GLU cc_start: 0.7409 (mm-30) cc_final: 0.7136 (mp0) REVERT: W 186 GLU cc_start: 0.7275 (mm-30) cc_final: 0.6891 (mt-10) REVERT: W 190 GLU cc_start: 0.8004 (tt0) cc_final: 0.7225 (tt0) REVERT: W 191 ILE cc_start: 0.8002 (OUTLIER) cc_final: 0.7294 (mt) REVERT: W 193 LYS cc_start: 0.7942 (mmtt) cc_final: 0.7726 (mmmt) REVERT: W 256 LYS cc_start: 0.8476 (tptp) cc_final: 0.7946 (ttpt) REVERT: Y 186 GLU cc_start: 0.7108 (mm-30) cc_final: 0.6844 (tt0) REVERT: Y 191 ILE cc_start: 0.7794 (OUTLIER) cc_final: 0.7318 (mt) REVERT: Z 218 MET cc_start: 0.6327 (tpt) cc_final: 0.6046 (tpt) REVERT: Z 251 GLN cc_start: 0.8114 (tt0) cc_final: 0.7893 (mt0) REVERT: Z 256 LYS cc_start: 0.8441 (tptp) cc_final: 0.8205 (tptt) REVERT: 0 161 ARG cc_start: 0.5573 (ttp-170) cc_final: 0.5014 (tpp-160) REVERT: 0 204 ARG cc_start: 0.5911 (ttm170) cc_final: 0.5657 (mtt90) REVERT: 0 218 MET cc_start: 0.6421 (mmt) cc_final: 0.5957 (tpt) REVERT: 0 256 LYS cc_start: 0.8439 (tptp) cc_final: 0.7937 (ttmt) REVERT: 0 308 LEU cc_start: 0.7595 (OUTLIER) cc_final: 0.6966 (tt) REVERT: 2 256 LYS cc_start: 0.8288 (tptp) cc_final: 0.7909 (ttpt) REVERT: 3 218 MET cc_start: 0.6454 (tpt) cc_final: 0.6151 (tpt) REVERT: 3 256 LYS cc_start: 0.8325 (tptp) cc_final: 0.8073 (ttpt) REVERT: 4 186 GLU cc_start: 0.6480 (mm-30) cc_final: 0.6163 (mt-10) REVERT: 4 211 ARG cc_start: 0.6484 (OUTLIER) cc_final: 0.5867 (ptt180) REVERT: 4 218 MET cc_start: 0.6119 (tpt) cc_final: 0.5919 (tpt) REVERT: 4 256 LYS cc_start: 0.8369 (mtpt) cc_final: 0.8146 (ttpt) REVERT: 4 307 MET cc_start: 0.6497 (tpt) cc_final: 0.6069 (tpt) REVERT: 5 218 MET cc_start: 0.6794 (tpt) cc_final: 0.6215 (tpt) REVERT: 5 299 MET cc_start: 0.8422 (mtm) cc_final: 0.8199 (mtt) REVERT: 5 320 PRO cc_start: 0.6629 (Cg_endo) cc_final: 0.6391 (Cg_exo) REVERT: 6 308 LEU cc_start: 0.7245 (OUTLIER) cc_final: 0.6677 (tt) REVERT: 7 218 MET cc_start: 0.6250 (tpt) cc_final: 0.5871 (tpt) REVERT: 7 256 LYS cc_start: 0.6615 (mmtm) cc_final: 0.6147 (mmtm) REVERT: 7 334 GLU cc_start: 0.7630 (OUTLIER) cc_final: 0.7014 (mp0) REVERT: 9 256 LYS cc_start: 0.6823 (mmtm) cc_final: 0.6193 (mmtm) REVERT: 9 283 ARG cc_start: 0.6588 (mtt180) cc_final: 0.6320 (ttm-80) REVERT: 9 308 LEU cc_start: 0.7531 (OUTLIER) cc_final: 0.7062 (tt) REVERT: a 218 MET cc_start: 0.7110 (tpp) cc_final: 0.6098 (ttm) REVERT: b 186 GLU cc_start: 0.6705 (mm-30) cc_final: 0.6418 (mt-10) REVERT: b 193 LYS cc_start: 0.7657 (mmmm) cc_final: 0.7426 (mmmt) REVERT: c 160 MET cc_start: 0.7260 (OUTLIER) cc_final: 0.6630 (tpp) REVERT: c 218 MET cc_start: 0.6432 (tpt) cc_final: 0.5673 (tpt) REVERT: c 251 GLN cc_start: 0.8049 (tt0) cc_final: 0.7679 (mt0) REVERT: c 264 LYS cc_start: 0.7571 (mtmm) cc_final: 0.7358 (mtmm) REVERT: c 287 ARG cc_start: 0.6534 (ttm-80) cc_final: 0.6242 (ttm-80) REVERT: c 307 MET cc_start: 0.6432 (tpt) cc_final: 0.6102 (tpt) REVERT: d 182 GLU cc_start: 0.6787 (mp0) cc_final: 0.6522 (mp0) REVERT: d 218 MET cc_start: 0.6673 (tpt) cc_final: 0.6021 (tpt) REVERT: d 256 LYS cc_start: 0.8277 (tptt) cc_final: 0.7990 (ttpt) REVERT: d 308 LEU cc_start: 0.7341 (OUTLIER) cc_final: 0.6740 (tt) REVERT: e 161 ARG cc_start: 0.6880 (tmt-80) cc_final: 0.6535 (tmt-80) REVERT: e 219 HIS cc_start: 0.5930 (OUTLIER) cc_final: 0.5627 (m-70) REVERT: f 186 GLU cc_start: 0.6597 (mm-30) cc_final: 0.6305 (mt-10) REVERT: f 211 ARG cc_start: 0.6587 (OUTLIER) cc_final: 0.6194 (ptt180) REVERT: f 218 MET cc_start: 0.6108 (tpt) cc_final: 0.5755 (tpt) REVERT: f 256 LYS cc_start: 0.8135 (mtmt) cc_final: 0.7733 (tptt) REVERT: f 264 LYS cc_start: 0.7875 (mtmm) cc_final: 0.7587 (mtmm) REVERT: g 186 GLU cc_start: 0.6463 (mm-30) cc_final: 0.6261 (mt-10) REVERT: g 218 MET cc_start: 0.6546 (tpt) cc_final: 0.6016 (tpt) REVERT: h 160 MET cc_start: 0.7070 (tpp) cc_final: 0.6852 (tpp) REVERT: h 308 LEU cc_start: 0.7087 (OUTLIER) cc_final: 0.6413 (tt) REVERT: i 256 LYS cc_start: 0.6560 (mmtm) cc_final: 0.6145 (mmtm) REVERT: j 163 ARG cc_start: 0.6924 (OUTLIER) cc_final: 0.6559 (ptt90) REVERT: j 218 MET cc_start: 0.6450 (tpt) cc_final: 0.6022 (tpt) REVERT: j 334 GLU cc_start: 0.8150 (OUTLIER) cc_final: 0.7133 (mp0) REVERT: k 218 MET cc_start: 0.6448 (tpt) cc_final: 0.5869 (tpt) REVERT: l 334 GLU cc_start: 0.8111 (OUTLIER) cc_final: 0.6983 (mp0) REVERT: m 182 GLU cc_start: 0.7143 (mm-30) cc_final: 0.6931 (mp0) REVERT: m 256 LYS cc_start: 0.8189 (ptmm) cc_final: 0.7631 (tptt) REVERT: n 218 MET cc_start: 0.7153 (tpp) cc_final: 0.6670 (ttm) REVERT: n 256 LYS cc_start: 0.8195 (ptmt) cc_final: 0.7957 (tptt) REVERT: o 218 MET cc_start: 0.6498 (tpt) cc_final: 0.6101 (tpt) REVERT: o 260 GLU cc_start: 0.7577 (mm-30) cc_final: 0.7253 (mt-10) REVERT: o 329 LYS cc_start: 0.7824 (tptt) cc_final: 0.7329 (pttt) REVERT: q 218 MET cc_start: 0.6399 (mmm) cc_final: 0.6096 (tpt) REVERT: r 203 LYS cc_start: 0.8225 (OUTLIER) cc_final: 0.7970 (mtmt) REVERT: r 218 MET cc_start: 0.5540 (tpt) cc_final: 0.5286 (tpt) REVERT: r 329 LYS cc_start: 0.8125 (tptm) cc_final: 0.7455 (pttt) REVERT: s 218 MET cc_start: 0.6368 (mmm) cc_final: 0.5971 (tpt) REVERT: s 222 GLN cc_start: 0.6253 (mt0) cc_final: 0.5938 (mt0) REVERT: s 329 LYS cc_start: 0.8122 (tptm) cc_final: 0.7553 (pttt) REVERT: t 194 GLU cc_start: 0.7632 (OUTLIER) cc_final: 0.7392 (pm20) REVERT: t 218 MET cc_start: 0.6597 (tpt) cc_final: 0.6220 (tpt) REVERT: t 251 GLN cc_start: 0.7955 (tt0) cc_final: 0.7688 (mt0) REVERT: t 299 MET cc_start: 0.8659 (mtm) cc_final: 0.8415 (mtp) REVERT: t 332 ARG cc_start: 0.6713 (OUTLIER) cc_final: 0.6113 (tpt-90) REVERT: u 161 ARG cc_start: 0.5740 (ttp-170) cc_final: 0.5426 (tpp-160) REVERT: u 186 GLU cc_start: 0.7279 (pp20) cc_final: 0.6906 (tt0) REVERT: u 218 MET cc_start: 0.6427 (tpt) cc_final: 0.5613 (tpt) REVERT: u 256 LYS cc_start: 0.8436 (tptp) cc_final: 0.7928 (ttmt) REVERT: u 305 ASN cc_start: 0.5496 (t0) cc_final: 0.5211 (t0) REVERT: u 308 LEU cc_start: 0.7671 (OUTLIER) cc_final: 0.6926 (tt) REVERT: v 203 LYS cc_start: 0.8198 (OUTLIER) cc_final: 0.7620 (mppt) REVERT: v 256 LYS cc_start: 0.8094 (ttpt) cc_final: 0.7739 (tptt) REVERT: w 161 ARG cc_start: 0.6414 (OUTLIER) cc_final: 0.5316 (ttt90) REVERT: w 256 LYS cc_start: 0.8087 (mtmt) cc_final: 0.7368 (mmtm) REVERT: w 287 ARG cc_start: 0.7126 (ttp80) cc_final: 0.6729 (ttm170) REVERT: x 186 GLU cc_start: 0.6998 (OUTLIER) cc_final: 0.6501 (mt-10) REVERT: x 191 ILE cc_start: 0.7517 (OUTLIER) cc_final: 0.7286 (mt) REVERT: x 323 SER cc_start: 0.6901 (OUTLIER) cc_final: 0.6365 (m) outliers start: 350 outliers final: 202 residues processed: 1732 average time/residue: 0.8542 time to fit residues: 2439.1575 Evaluate side-chains 1494 residues out of total 9660 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 247 poor density : 1247 time to evaluate : 7.839 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 216 ASP Chi-restraints excluded: chain A residue 198 THR Chi-restraints excluded: chain A residue 308 LEU Chi-restraints excluded: chain B residue 180 SER Chi-restraints excluded: chain B residue 198 THR Chi-restraints excluded: chain B residue 263 GLU Chi-restraints excluded: chain B residue 308 LEU Chi-restraints excluded: chain B residue 317 ASP Chi-restraints excluded: chain B residue 327 LEU Chi-restraints excluded: chain C residue 257 THR Chi-restraints excluded: chain C residue 266 SER Chi-restraints excluded: chain C residue 327 LEU Chi-restraints excluded: chain C residue 340 SER Chi-restraints excluded: chain D residue 180 SER Chi-restraints excluded: chain D residue 216 ASP Chi-restraints excluded: chain D residue 257 THR Chi-restraints excluded: chain E residue 198 THR Chi-restraints excluded: chain E residue 203 LYS Chi-restraints excluded: chain E residue 329 LYS Chi-restraints excluded: chain E residue 331 ILE Chi-restraints excluded: chain F residue 161 ARG Chi-restraints excluded: chain F residue 257 THR Chi-restraints excluded: chain F residue 317 ASP Chi-restraints excluded: chain G residue 160 MET Chi-restraints excluded: chain G residue 186 GLU Chi-restraints excluded: chain G residue 191 ILE Chi-restraints excluded: chain G residue 198 THR Chi-restraints excluded: chain G residue 216 ASP Chi-restraints excluded: chain G residue 317 ASP Chi-restraints excluded: chain H residue 180 SER Chi-restraints excluded: chain H residue 216 ASP Chi-restraints excluded: chain H residue 332 ARG Chi-restraints excluded: chain I residue 180 SER Chi-restraints excluded: chain I residue 198 THR Chi-restraints excluded: chain I residue 215 LEU Chi-restraints excluded: chain I residue 225 ASN Chi-restraints excluded: chain I residue 308 LEU Chi-restraints excluded: chain J residue 163 ARG Chi-restraints excluded: chain J residue 198 THR Chi-restraints excluded: chain J residue 243 SER Chi-restraints excluded: chain J residue 308 LEU Chi-restraints excluded: chain K residue 180 SER Chi-restraints excluded: chain K residue 183 VAL Chi-restraints excluded: chain K residue 198 THR Chi-restraints excluded: chain K residue 308 LEU Chi-restraints excluded: chain L residue 216 ASP Chi-restraints excluded: chain L residue 219 HIS Chi-restraints excluded: chain L residue 257 THR Chi-restraints excluded: chain L residue 271 ARG Chi-restraints excluded: chain L residue 340 SER Chi-restraints excluded: chain M residue 211 ARG Chi-restraints excluded: chain M residue 216 ASP Chi-restraints excluded: chain M residue 230 VAL Chi-restraints excluded: chain M residue 257 THR Chi-restraints excluded: chain N residue 216 ASP Chi-restraints excluded: chain O residue 161 ARG Chi-restraints excluded: chain O residue 216 ASP Chi-restraints excluded: chain O residue 228 ILE Chi-restraints excluded: chain O residue 257 THR Chi-restraints excluded: chain O residue 291 ASP Chi-restraints excluded: chain O residue 317 ASP Chi-restraints excluded: chain O residue 327 LEU Chi-restraints excluded: chain O residue 340 SER Chi-restraints excluded: chain P residue 191 ILE Chi-restraints excluded: chain P residue 216 ASP Chi-restraints excluded: chain P residue 227 SER Chi-restraints excluded: chain P residue 229 SER Chi-restraints excluded: chain P residue 317 ASP Chi-restraints excluded: chain P residue 323 SER Chi-restraints excluded: chain Q residue 180 SER Chi-restraints excluded: chain Q residue 216 ASP Chi-restraints excluded: chain Q residue 243 SER Chi-restraints excluded: chain Q residue 246 SER Chi-restraints excluded: chain Q residue 317 ASP Chi-restraints excluded: chain R residue 180 SER Chi-restraints excluded: chain R residue 216 ASP Chi-restraints excluded: chain R residue 266 SER Chi-restraints excluded: chain S residue 186 GLU Chi-restraints excluded: chain S residue 291 ASP Chi-restraints excluded: chain S residue 335 GLU Chi-restraints excluded: chain T residue 180 SER Chi-restraints excluded: chain T residue 198 THR Chi-restraints excluded: chain T residue 308 LEU Chi-restraints excluded: chain T residue 331 ILE Chi-restraints excluded: chain T residue 335 GLU Chi-restraints excluded: chain U residue 198 THR Chi-restraints excluded: chain U residue 203 LYS Chi-restraints excluded: chain U residue 317 ASP Chi-restraints excluded: chain U residue 331 ILE Chi-restraints excluded: chain V residue 178 GLU Chi-restraints excluded: chain V residue 257 THR Chi-restraints excluded: chain V residue 304 LEU Chi-restraints excluded: chain V residue 317 ASP Chi-restraints excluded: chain V residue 328 MET Chi-restraints excluded: chain W residue 191 ILE Chi-restraints excluded: chain W residue 198 THR Chi-restraints excluded: chain W residue 216 ASP Chi-restraints excluded: chain W residue 317 ASP Chi-restraints excluded: chain W residue 328 MET Chi-restraints excluded: chain X residue 180 SER Chi-restraints excluded: chain X residue 216 ASP Chi-restraints excluded: chain X residue 288 ARG Chi-restraints excluded: chain Y residue 191 ILE Chi-restraints excluded: chain Y residue 216 ASP Chi-restraints excluded: chain Z residue 216 ASP Chi-restraints excluded: chain Z residue 246 SER Chi-restraints excluded: chain 0 residue 180 SER Chi-restraints excluded: chain 0 residue 308 LEU Chi-restraints excluded: chain 2 residue 198 THR Chi-restraints excluded: chain 2 residue 225 ASN Chi-restraints excluded: chain 2 residue 291 ASP Chi-restraints excluded: chain 3 residue 216 ASP Chi-restraints excluded: chain 3 residue 257 THR Chi-restraints excluded: chain 3 residue 291 ASP Chi-restraints excluded: chain 3 residue 304 LEU Chi-restraints excluded: chain 3 residue 340 SER Chi-restraints excluded: chain 4 residue 162 TYR Chi-restraints excluded: chain 4 residue 180 SER Chi-restraints excluded: chain 4 residue 211 ARG Chi-restraints excluded: chain 4 residue 216 ASP Chi-restraints excluded: chain 4 residue 227 SER Chi-restraints excluded: chain 4 residue 257 THR Chi-restraints excluded: chain 4 residue 266 SER Chi-restraints excluded: chain 5 residue 198 THR Chi-restraints excluded: chain 5 residue 216 ASP Chi-restraints excluded: chain 5 residue 229 SER Chi-restraints excluded: chain 6 residue 260 GLU Chi-restraints excluded: chain 6 residue 308 LEU Chi-restraints excluded: chain 7 residue 180 SER Chi-restraints excluded: chain 7 residue 198 THR Chi-restraints excluded: chain 7 residue 327 LEU Chi-restraints excluded: chain 7 residue 334 GLU Chi-restraints excluded: chain 8 residue 219 HIS Chi-restraints excluded: chain 8 residue 230 VAL Chi-restraints excluded: chain 8 residue 259 GLN Chi-restraints excluded: chain 8 residue 266 SER Chi-restraints excluded: chain 9 residue 180 SER Chi-restraints excluded: chain 9 residue 183 VAL Chi-restraints excluded: chain 9 residue 198 THR Chi-restraints excluded: chain 9 residue 257 THR Chi-restraints excluded: chain 9 residue 308 LEU Chi-restraints excluded: chain 9 residue 317 ASP Chi-restraints excluded: chain 9 residue 331 ILE Chi-restraints excluded: chain a residue 198 THR Chi-restraints excluded: chain a residue 219 HIS Chi-restraints excluded: chain a residue 257 THR Chi-restraints excluded: chain a residue 271 ARG Chi-restraints excluded: chain a residue 340 SER Chi-restraints excluded: chain b residue 216 ASP Chi-restraints excluded: chain b residue 257 THR Chi-restraints excluded: chain b residue 266 SER Chi-restraints excluded: chain c residue 160 MET Chi-restraints excluded: chain c residue 209 SER Chi-restraints excluded: chain c residue 229 SER Chi-restraints excluded: chain c residue 230 VAL Chi-restraints excluded: chain d residue 198 THR Chi-restraints excluded: chain d residue 216 ASP Chi-restraints excluded: chain d residue 308 LEU Chi-restraints excluded: chain e residue 198 THR Chi-restraints excluded: chain e residue 216 ASP Chi-restraints excluded: chain e residue 219 HIS Chi-restraints excluded: chain e residue 340 SER Chi-restraints excluded: chain f residue 211 ARG Chi-restraints excluded: chain f residue 257 THR Chi-restraints excluded: chain f residue 317 ASP Chi-restraints excluded: chain f residue 336 GLU Chi-restraints excluded: chain g residue 198 THR Chi-restraints excluded: chain g residue 216 ASP Chi-restraints excluded: chain h residue 198 THR Chi-restraints excluded: chain h residue 209 SER Chi-restraints excluded: chain h residue 216 ASP Chi-restraints excluded: chain h residue 308 LEU Chi-restraints excluded: chain i residue 180 SER Chi-restraints excluded: chain i residue 183 VAL Chi-restraints excluded: chain i residue 198 THR Chi-restraints excluded: chain i residue 317 ASP Chi-restraints excluded: chain j residue 163 ARG Chi-restraints excluded: chain j residue 180 SER Chi-restraints excluded: chain j residue 198 THR Chi-restraints excluded: chain j residue 216 ASP Chi-restraints excluded: chain j residue 237 PHE Chi-restraints excluded: chain j residue 266 SER Chi-restraints excluded: chain j residue 334 GLU Chi-restraints excluded: chain k residue 180 SER Chi-restraints excluded: chain k residue 198 THR Chi-restraints excluded: chain k residue 216 ASP Chi-restraints excluded: chain k residue 230 VAL Chi-restraints excluded: chain k residue 237 PHE Chi-restraints excluded: chain k residue 336 GLU Chi-restraints excluded: chain l residue 180 SER Chi-restraints excluded: chain l residue 198 THR Chi-restraints excluded: chain l residue 216 ASP Chi-restraints excluded: chain l residue 249 THR Chi-restraints excluded: chain l residue 334 GLU Chi-restraints excluded: chain m residue 160 MET Chi-restraints excluded: chain m residue 180 SER Chi-restraints excluded: chain m residue 198 THR Chi-restraints excluded: chain m residue 216 ASP Chi-restraints excluded: chain m residue 231 GLU Chi-restraints excluded: chain m residue 237 PHE Chi-restraints excluded: chain m residue 249 THR Chi-restraints excluded: chain m residue 266 SER Chi-restraints excluded: chain n residue 198 THR Chi-restraints excluded: chain n residue 216 ASP Chi-restraints excluded: chain n residue 237 PHE Chi-restraints excluded: chain o residue 180 SER Chi-restraints excluded: chain o residue 186 GLU Chi-restraints excluded: chain o residue 216 ASP Chi-restraints excluded: chain o residue 266 SER Chi-restraints excluded: chain o residue 323 SER Chi-restraints excluded: chain p residue 216 ASP Chi-restraints excluded: chain p residue 257 THR Chi-restraints excluded: chain p residue 266 SER Chi-restraints excluded: chain q residue 266 SER Chi-restraints excluded: chain r residue 203 LYS Chi-restraints excluded: chain r residue 216 ASP Chi-restraints excluded: chain r residue 230 VAL Chi-restraints excluded: chain r residue 266 SER Chi-restraints excluded: chain r residue 317 ASP Chi-restraints excluded: chain r residue 328 MET Chi-restraints excluded: chain s residue 216 ASP Chi-restraints excluded: chain s residue 323 SER Chi-restraints excluded: chain t residue 194 GLU Chi-restraints excluded: chain t residue 216 ASP Chi-restraints excluded: chain t residue 243 SER Chi-restraints excluded: chain t residue 246 SER Chi-restraints excluded: chain t residue 332 ARG Chi-restraints excluded: chain u residue 160 MET Chi-restraints excluded: chain u residue 180 SER Chi-restraints excluded: chain u residue 198 THR Chi-restraints excluded: chain u residue 216 ASP Chi-restraints excluded: chain u residue 308 LEU Chi-restraints excluded: chain v residue 203 LYS Chi-restraints excluded: chain v residue 291 ASP Chi-restraints excluded: chain v residue 317 ASP Chi-restraints excluded: chain w residue 161 ARG Chi-restraints excluded: chain w residue 216 ASP Chi-restraints excluded: chain w residue 257 THR Chi-restraints excluded: chain w residue 304 LEU Chi-restraints excluded: chain w residue 317 ASP Chi-restraints excluded: chain x residue 186 GLU Chi-restraints excluded: chain x residue 191 ILE Chi-restraints excluded: chain x residue 216 ASP Chi-restraints excluded: chain x residue 227 SER Chi-restraints excluded: chain x residue 230 VAL Chi-restraints excluded: chain x residue 317 ASP Chi-restraints excluded: chain x residue 323 SER Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1080 random chunks: chunk 1007 optimal weight: 0.6980 chunk 117 optimal weight: 4.9990 chunk 595 optimal weight: 0.0870 chunk 763 optimal weight: 10.0000 chunk 591 optimal weight: 0.9990 chunk 879 optimal weight: 1.9990 chunk 583 optimal weight: 0.9990 chunk 1040 optimal weight: 5.9990 chunk 651 optimal weight: 6.9990 chunk 634 optimal weight: 8.9990 chunk 480 optimal weight: 6.9990 overall best weight: 0.9564 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 259 GLN D 306 GLN E 251 GLN L 259 GLN Q 318 GLN 5 259 GLN ** 8 259 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 259 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 251 GLN o 251 GLN p 251 GLN ** q 251 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 251 GLN s 251 GLN u 251 GLN v 251 GLN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7235 moved from start: 0.9582 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.042 91200 Z= 0.148 Angle : 0.528 9.082 123060 Z= 0.278 Chirality : 0.035 0.194 13500 Planarity : 0.004 0.064 16020 Dihedral : 4.295 17.856 12240 Min Nonbonded Distance : 2.108 Molprobity Statistics. All-atom Clashscore : 6.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.37 % Favored : 98.63 % Rotamer: Outliers : 1.97 % Allowed : 18.90 % Favored : 79.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.82 (0.08), residues: 10860 helix: 1.16 (0.06), residues: 6840 sheet: None (None), residues: 0 loop : -0.43 (0.09), residues: 4020 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP 5 309 HIS 0.002 0.000 HIS 6 219 PHE 0.011 0.001 PHE r 168 TYR 0.016 0.001 TYR 6 268 ARG 0.011 0.000 ARG n 161 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21720 Ramachandran restraints generated. 10860 Oldfield, 0 Emsley, 10860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21720 Ramachandran restraints generated. 10860 Oldfield, 0 Emsley, 10860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1579 residues out of total 9660 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 190 poor density : 1389 time to evaluate : 8.358 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: 1 194 GLU cc_start: 0.6249 (mp0) cc_final: 0.5762 (pm20) REVERT: 1 218 MET cc_start: 0.6360 (tpt) cc_final: 0.5942 (tpt) REVERT: 1 256 LYS cc_start: 0.8196 (ttpt) cc_final: 0.7887 (ttpt) REVERT: A 218 MET cc_start: 0.6366 (tpt) cc_final: 0.5883 (tpt) REVERT: B 182 GLU cc_start: 0.7584 (tp30) cc_final: 0.7253 (mp0) REVERT: B 263 GLU cc_start: 0.6944 (OUTLIER) cc_final: 0.6611 (tm-30) REVERT: C 161 ARG cc_start: 0.7412 (ttt-90) cc_final: 0.7041 (tmt-80) REVERT: C 196 PRO cc_start: 0.6162 (Cg_exo) cc_final: 0.5865 (Cg_endo) REVERT: D 218 MET cc_start: 0.6139 (tpt) cc_final: 0.5790 (tpt) REVERT: D 314 GLU cc_start: 0.7510 (mt-10) cc_final: 0.7141 (tt0) REVERT: E 203 LYS cc_start: 0.8110 (OUTLIER) cc_final: 0.7639 (mppt) REVERT: E 329 LYS cc_start: 0.7105 (ttpp) cc_final: 0.6889 (tttt) REVERT: F 218 MET cc_start: 0.6260 (tpt) cc_final: 0.5763 (tpt) REVERT: F 329 LYS cc_start: 0.8085 (tttt) cc_final: 0.7810 (ttpp) REVERT: G 186 GLU cc_start: 0.7069 (mm-30) cc_final: 0.6590 (mt-10) REVERT: G 191 ILE cc_start: 0.7887 (OUTLIER) cc_final: 0.7367 (mt) REVERT: G 239 GLN cc_start: 0.7889 (tt0) cc_final: 0.7683 (mt0) REVERT: G 256 LYS cc_start: 0.8169 (tptp) cc_final: 0.7657 (ttpt) REVERT: G 307 MET cc_start: 0.6112 (mmm) cc_final: 0.5717 (mmm) REVERT: G 329 LYS cc_start: 0.7761 (ttpt) cc_final: 0.7547 (pttt) REVERT: H 218 MET cc_start: 0.6398 (tpt) cc_final: 0.5642 (tpt) REVERT: H 256 LYS cc_start: 0.7977 (tptp) cc_final: 0.7642 (ttpt) REVERT: I 161 ARG cc_start: 0.6138 (tmm-80) cc_final: 0.4889 (tpp-160) REVERT: I 218 MET cc_start: 0.6754 (tpt) cc_final: 0.6194 (tpt) REVERT: I 256 LYS cc_start: 0.8263 (tptp) cc_final: 0.7981 (ttmt) REVERT: J 218 MET cc_start: 0.6243 (tpt) cc_final: 0.5685 (tpt) REVERT: J 243 SER cc_start: 0.7046 (m) cc_final: 0.6800 (p) REVERT: J 308 LEU cc_start: 0.7278 (OUTLIER) cc_final: 0.6741 (tt) REVERT: K 182 GLU cc_start: 0.7783 (tp30) cc_final: 0.7494 (mp0) REVERT: K 256 LYS cc_start: 0.6565 (mmtm) cc_final: 0.6192 (mmtm) REVERT: L 256 LYS cc_start: 0.6814 (mmtt) cc_final: 0.6494 (mmtm) REVERT: L 327 LEU cc_start: 0.7590 (OUTLIER) cc_final: 0.7058 (mp) REVERT: M 211 ARG cc_start: 0.6285 (OUTLIER) cc_final: 0.5975 (ptt180) REVERT: M 256 LYS cc_start: 0.7907 (mtmt) cc_final: 0.7536 (tptt) REVERT: N 186 GLU cc_start: 0.6293 (mt-10) cc_final: 0.6005 (mt-10) REVERT: N 194 GLU cc_start: 0.6204 (mp0) cc_final: 0.5809 (pm20) REVERT: N 218 MET cc_start: 0.6347 (tpt) cc_final: 0.5734 (tpt) REVERT: N 256 LYS cc_start: 0.8213 (tptp) cc_final: 0.7993 (ttpt) REVERT: N 305 ASN cc_start: 0.5138 (p0) cc_final: 0.4886 (p0) REVERT: O 218 MET cc_start: 0.6276 (tpt) cc_final: 0.6065 (tpt) REVERT: O 327 LEU cc_start: 0.7766 (OUTLIER) cc_final: 0.7562 (mt) REVERT: P 190 GLU cc_start: 0.8067 (tt0) cc_final: 0.7399 (tt0) REVERT: P 191 ILE cc_start: 0.7740 (OUTLIER) cc_final: 0.7306 (mt) REVERT: P 256 LYS cc_start: 0.8206 (tptp) cc_final: 0.7887 (ttpt) REVERT: P 307 MET cc_start: 0.6638 (mmm) cc_final: 0.6078 (mmm) REVERT: Q 218 MET cc_start: 0.6320 (tpt) cc_final: 0.5773 (tpt) REVERT: Q 222 GLN cc_start: 0.6014 (mt0) cc_final: 0.5775 (mt0) REVERT: R 218 MET cc_start: 0.6391 (tpt) cc_final: 0.6119 (mmp) REVERT: R 256 LYS cc_start: 0.8041 (tptp) cc_final: 0.7583 (ttmt) REVERT: R 305 ASN cc_start: 0.5443 (t0) cc_final: 0.4669 (t0) REVERT: S 186 GLU cc_start: 0.6678 (OUTLIER) cc_final: 0.6369 (mt-10) REVERT: S 256 LYS cc_start: 0.7859 (ttpt) cc_final: 0.7454 (tptp) REVERT: T 218 MET cc_start: 0.6493 (tpt) cc_final: 0.5765 (tpt) REVERT: T 256 LYS cc_start: 0.8054 (tptp) cc_final: 0.7618 (ttmt) REVERT: T 308 LEU cc_start: 0.7405 (OUTLIER) cc_final: 0.6953 (tt) REVERT: T 329 LYS cc_start: 0.8119 (tptm) cc_final: 0.7867 (ttpp) REVERT: U 225 ASN cc_start: 0.6271 (t0) cc_final: 0.6013 (m-40) REVERT: V 329 LYS cc_start: 0.8171 (tttt) cc_final: 0.7829 (ttpp) REVERT: W 182 GLU cc_start: 0.7369 (mm-30) cc_final: 0.7128 (mp0) REVERT: W 186 GLU cc_start: 0.7240 (mm-30) cc_final: 0.6797 (mt-10) REVERT: W 191 ILE cc_start: 0.7882 (OUTLIER) cc_final: 0.7304 (mt) REVERT: W 194 GLU cc_start: 0.6305 (mp0) cc_final: 0.6015 (pm20) REVERT: W 256 LYS cc_start: 0.8208 (tptp) cc_final: 0.7720 (ttpt) REVERT: X 218 MET cc_start: 0.6550 (tpt) cc_final: 0.6081 (tpt) REVERT: X 256 LYS cc_start: 0.8154 (tptp) cc_final: 0.7727 (ttpt) REVERT: Y 186 GLU cc_start: 0.7185 (mm-30) cc_final: 0.6922 (tp30) REVERT: Y 191 ILE cc_start: 0.7828 (OUTLIER) cc_final: 0.7284 (mt) REVERT: Z 218 MET cc_start: 0.6177 (tpt) cc_final: 0.5876 (tpt) REVERT: Z 251 GLN cc_start: 0.8029 (tt0) cc_final: 0.7798 (mt0) REVERT: Z 253 ARG cc_start: 0.6781 (mmm-85) cc_final: 0.6525 (ttm-80) REVERT: Z 256 LYS cc_start: 0.8127 (tptp) cc_final: 0.7534 (ttpt) REVERT: Z 288 ARG cc_start: 0.7476 (OUTLIER) cc_final: 0.7259 (ptm160) REVERT: 0 161 ARG cc_start: 0.5510 (ttp-170) cc_final: 0.4999 (tpp-160) REVERT: 0 204 ARG cc_start: 0.5794 (ttm170) cc_final: 0.5591 (mtt90) REVERT: 0 218 MET cc_start: 0.6455 (mmt) cc_final: 0.5989 (tpt) REVERT: 0 256 LYS cc_start: 0.8212 (tptp) cc_final: 0.7798 (ttmt) REVERT: 0 299 MET cc_start: 0.8387 (mtm) cc_final: 0.8145 (mtm) REVERT: 0 308 LEU cc_start: 0.7508 (OUTLIER) cc_final: 0.7065 (tt) REVERT: 2 256 LYS cc_start: 0.8074 (tptp) cc_final: 0.7430 (mmtm) REVERT: 3 218 MET cc_start: 0.6496 (tpt) cc_final: 0.6108 (tpt) REVERT: 3 256 LYS cc_start: 0.8028 (tptp) cc_final: 0.7775 (mmtm) REVERT: 3 329 LYS cc_start: 0.8041 (tttt) cc_final: 0.7744 (ttpp) REVERT: 4 186 GLU cc_start: 0.6506 (mm-30) cc_final: 0.6181 (mt-10) REVERT: 4 194 GLU cc_start: 0.6263 (mp0) cc_final: 0.5978 (pm20) REVERT: 4 218 MET cc_start: 0.5915 (tpt) cc_final: 0.5713 (tpt) REVERT: 4 256 LYS cc_start: 0.8296 (mtpt) cc_final: 0.8036 (ttpt) REVERT: 4 307 MET cc_start: 0.6513 (tpt) cc_final: 0.6130 (tpt) REVERT: 5 194 GLU cc_start: 0.6051 (mp0) cc_final: 0.5581 (pm20) REVERT: 5 218 MET cc_start: 0.6645 (tpt) cc_final: 0.6073 (tpt) REVERT: 5 222 GLN cc_start: 0.6113 (tt0) cc_final: 0.5667 (tp-100) REVERT: 5 299 MET cc_start: 0.8528 (mtm) cc_final: 0.8245 (mtt) REVERT: 5 305 ASN cc_start: 0.5366 (p0) cc_final: 0.5085 (p0) REVERT: 5 320 PRO cc_start: 0.6615 (Cg_endo) cc_final: 0.6357 (Cg_exo) REVERT: 6 260 GLU cc_start: 0.6386 (OUTLIER) cc_final: 0.5538 (pt0) REVERT: 6 307 MET cc_start: 0.6263 (tpt) cc_final: 0.5629 (tpt) REVERT: 7 218 MET cc_start: 0.6306 (tpt) cc_final: 0.6005 (tpt) REVERT: 8 216 ASP cc_start: 0.5622 (OUTLIER) cc_final: 0.4274 (t0) REVERT: 8 307 MET cc_start: 0.6392 (tpt) cc_final: 0.5986 (tpt) REVERT: 9 283 ARG cc_start: 0.6388 (mtt180) cc_final: 0.6150 (ttm-80) REVERT: b 160 MET cc_start: 0.5522 (mmm) cc_final: 0.5278 (mmm) REVERT: b 186 GLU cc_start: 0.6762 (mm-30) cc_final: 0.6468 (mt-10) REVERT: b 193 LYS cc_start: 0.7699 (mmmm) cc_final: 0.7494 (mmmt) REVERT: b 211 ARG cc_start: 0.6234 (OUTLIER) cc_final: 0.5898 (ptt180) REVERT: b 256 LYS cc_start: 0.8053 (mtmt) cc_final: 0.7480 (tptt) REVERT: b 307 MET cc_start: 0.6646 (tpt) cc_final: 0.6185 (tpt) REVERT: c 160 MET cc_start: 0.7201 (OUTLIER) cc_final: 0.6744 (tpp) REVERT: c 218 MET cc_start: 0.6591 (tpt) cc_final: 0.5903 (tpt) REVERT: c 227 SER cc_start: 0.6553 (m) cc_final: 0.6255 (t) REVERT: c 251 GLN cc_start: 0.7944 (tt0) cc_final: 0.7560 (mt0) REVERT: c 256 LYS cc_start: 0.8071 (ttpt) cc_final: 0.7761 (tptp) REVERT: c 305 ASN cc_start: 0.5339 (p0) cc_final: 0.5042 (p0) REVERT: d 218 MET cc_start: 0.6462 (tpt) cc_final: 0.5913 (tpt) REVERT: d 335 GLU cc_start: 0.5243 (pt0) cc_final: 0.4717 (pt0) REVERT: e 161 ARG cc_start: 0.6968 (tmt-80) cc_final: 0.6589 (tmt-80) REVERT: e 203 LYS cc_start: 0.7940 (OUTLIER) cc_final: 0.7657 (mptt) REVERT: e 218 MET cc_start: 0.5807 (tpt) cc_final: 0.5542 (tpt) REVERT: e 306 GLN cc_start: 0.6107 (tp40) cc_final: 0.5771 (tm-30) REVERT: f 186 GLU cc_start: 0.6545 (mm-30) cc_final: 0.6244 (mt-10) REVERT: f 190 GLU cc_start: 0.7493 (tt0) cc_final: 0.7266 (tt0) REVERT: f 211 ARG cc_start: 0.6587 (OUTLIER) cc_final: 0.6092 (ptt180) REVERT: f 218 MET cc_start: 0.6082 (tpt) cc_final: 0.5719 (tpt) REVERT: f 256 LYS cc_start: 0.7980 (mtmt) cc_final: 0.7539 (tptt) REVERT: g 179 GLU cc_start: 0.6962 (OUTLIER) cc_final: 0.6499 (pt0) REVERT: g 218 MET cc_start: 0.6490 (tpt) cc_final: 0.6002 (tpt) REVERT: g 227 SER cc_start: 0.6670 (m) cc_final: 0.6307 (t) REVERT: g 251 GLN cc_start: 0.7893 (mt0) cc_final: 0.7459 (mt0) REVERT: g 256 LYS cc_start: 0.8103 (ttpt) cc_final: 0.7865 (tptt) REVERT: i 182 GLU cc_start: 0.7925 (tp30) cc_final: 0.7701 (mp0) REVERT: i 256 LYS cc_start: 0.6382 (mmtm) cc_final: 0.6082 (mmtm) REVERT: j 218 MET cc_start: 0.6531 (tpt) cc_final: 0.6151 (tpp) REVERT: j 283 ARG cc_start: 0.6932 (ttm-80) cc_final: 0.6702 (mmm160) REVERT: k 218 MET cc_start: 0.6402 (tpt) cc_final: 0.5661 (tpt) REVERT: k 256 LYS cc_start: 0.8103 (ttpt) cc_final: 0.7876 (ttpt) REVERT: m 256 LYS cc_start: 0.7959 (ptmm) cc_final: 0.7671 (tptt) REVERT: n 218 MET cc_start: 0.7088 (tpp) cc_final: 0.6703 (ttm) REVERT: n 283 ARG cc_start: 0.6507 (mmm-85) cc_final: 0.6299 (ttm-80) REVERT: o 323 SER cc_start: 0.7061 (OUTLIER) cc_final: 0.6623 (m) REVERT: o 329 LYS cc_start: 0.7772 (tptt) cc_final: 0.7345 (pttt) REVERT: q 218 MET cc_start: 0.6417 (mmm) cc_final: 0.6068 (tpt) REVERT: r 218 MET cc_start: 0.5421 (tpt) cc_final: 0.5159 (tpt) REVERT: r 256 LYS cc_start: 0.7884 (tptp) cc_final: 0.7498 (ttpt) REVERT: r 329 LYS cc_start: 0.8025 (tptm) cc_final: 0.7344 (pttt) REVERT: s 218 MET cc_start: 0.6432 (mmm) cc_final: 0.5994 (tpt) REVERT: s 222 GLN cc_start: 0.6173 (mt0) cc_final: 0.5831 (mt0) REVERT: s 329 LYS cc_start: 0.8005 (tptm) cc_final: 0.7467 (pttt) REVERT: t 218 MET cc_start: 0.6677 (tpt) cc_final: 0.6001 (tpt) REVERT: t 251 GLN cc_start: 0.7779 (tt0) cc_final: 0.7544 (mt0) REVERT: t 256 LYS cc_start: 0.8149 (tptp) cc_final: 0.7564 (ttpt) REVERT: u 161 ARG cc_start: 0.5794 (ttp-170) cc_final: 0.5328 (tpp-160) REVERT: u 186 GLU cc_start: 0.7170 (pp20) cc_final: 0.6861 (tt0) REVERT: u 218 MET cc_start: 0.6231 (tpt) cc_final: 0.5620 (tpt) REVERT: u 256 LYS cc_start: 0.8077 (tptp) cc_final: 0.7755 (ttmt) REVERT: u 305 ASN cc_start: 0.5316 (t0) cc_final: 0.4914 (t0) REVERT: v 203 LYS cc_start: 0.8140 (OUTLIER) cc_final: 0.7562 (mppt) REVERT: v 335 GLU cc_start: 0.5655 (OUTLIER) cc_final: 0.5282 (mt-10) REVERT: w 161 ARG cc_start: 0.6461 (OUTLIER) cc_final: 0.5162 (ttt90) REVERT: w 239 GLN cc_start: 0.7721 (tt0) cc_final: 0.7511 (mt0) REVERT: w 256 LYS cc_start: 0.7850 (mtmt) cc_final: 0.7515 (mmtm) REVERT: w 287 ARG cc_start: 0.6877 (ttp80) cc_final: 0.6567 (ttm170) REVERT: w 329 LYS cc_start: 0.8187 (tttt) cc_final: 0.7657 (pttt) REVERT: x 186 GLU cc_start: 0.6896 (mm-30) cc_final: 0.6459 (mt-10) REVERT: x 194 GLU cc_start: 0.6455 (mp0) cc_final: 0.6187 (pm20) outliers start: 190 outliers final: 102 residues processed: 1520 average time/residue: 0.8730 time to fit residues: 2192.5307 Evaluate side-chains 1382 residues out of total 9660 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 127 poor density : 1255 time to evaluate : 7.806 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 198 THR Chi-restraints excluded: chain B residue 180 SER Chi-restraints excluded: chain B residue 183 VAL Chi-restraints excluded: chain B residue 263 GLU Chi-restraints excluded: chain B residue 327 LEU Chi-restraints excluded: chain C residue 167 VAL Chi-restraints excluded: chain C residue 257 THR Chi-restraints excluded: chain C residue 266 SER Chi-restraints excluded: chain E residue 203 LYS Chi-restraints excluded: chain E residue 251 GLN Chi-restraints excluded: chain F residue 257 THR Chi-restraints excluded: chain G residue 191 ILE Chi-restraints excluded: chain G residue 227 SER Chi-restraints excluded: chain H residue 180 SER Chi-restraints excluded: chain H residue 328 MET Chi-restraints excluded: chain I residue 180 SER Chi-restraints excluded: chain I residue 225 ASN Chi-restraints excluded: chain I residue 257 THR Chi-restraints excluded: chain J residue 163 ARG Chi-restraints excluded: chain J residue 198 THR Chi-restraints excluded: chain J residue 308 LEU Chi-restraints excluded: chain K residue 180 SER Chi-restraints excluded: chain L residue 257 THR Chi-restraints excluded: chain L residue 271 ARG Chi-restraints excluded: chain L residue 327 LEU Chi-restraints excluded: chain M residue 211 ARG Chi-restraints excluded: chain O residue 257 THR Chi-restraints excluded: chain O residue 327 LEU Chi-restraints excluded: chain P residue 191 ILE Chi-restraints excluded: chain P residue 230 VAL Chi-restraints excluded: chain P residue 317 ASP Chi-restraints excluded: chain Q residue 180 SER Chi-restraints excluded: chain Q residue 237 PHE Chi-restraints excluded: chain Q residue 246 SER Chi-restraints excluded: chain Q residue 317 ASP Chi-restraints excluded: chain R residue 180 SER Chi-restraints excluded: chain R residue 216 ASP Chi-restraints excluded: chain S residue 186 GLU Chi-restraints excluded: chain T residue 180 SER Chi-restraints excluded: chain T residue 308 LEU Chi-restraints excluded: chain U residue 198 THR Chi-restraints excluded: chain V residue 230 VAL Chi-restraints excluded: chain V residue 257 THR Chi-restraints excluded: chain W residue 189 THR Chi-restraints excluded: chain W residue 191 ILE Chi-restraints excluded: chain W residue 317 ASP Chi-restraints excluded: chain X residue 180 SER Chi-restraints excluded: chain X residue 237 PHE Chi-restraints excluded: chain Y residue 191 ILE Chi-restraints excluded: chain Z residue 246 SER Chi-restraints excluded: chain Z residue 288 ARG Chi-restraints excluded: chain Z residue 328 MET Chi-restraints excluded: chain 0 residue 180 SER Chi-restraints excluded: chain 0 residue 308 LEU Chi-restraints excluded: chain 2 residue 180 SER Chi-restraints excluded: chain 3 residue 257 THR Chi-restraints excluded: chain 3 residue 291 ASP Chi-restraints excluded: chain 3 residue 304 LEU Chi-restraints excluded: chain 4 residue 162 TYR Chi-restraints excluded: chain 5 residue 216 ASP Chi-restraints excluded: chain 5 residue 229 SER Chi-restraints excluded: chain 6 residue 260 GLU Chi-restraints excluded: chain 7 residue 180 SER Chi-restraints excluded: chain 7 residue 198 THR Chi-restraints excluded: chain 7 residue 327 LEU Chi-restraints excluded: chain 8 residue 216 ASP Chi-restraints excluded: chain 8 residue 230 VAL Chi-restraints excluded: chain 8 residue 237 PHE Chi-restraints excluded: chain 8 residue 259 GLN Chi-restraints excluded: chain 9 residue 180 SER Chi-restraints excluded: chain 9 residue 257 THR Chi-restraints excluded: chain 9 residue 308 LEU Chi-restraints excluded: chain 9 residue 327 LEU Chi-restraints excluded: chain a residue 198 THR Chi-restraints excluded: chain b residue 211 ARG Chi-restraints excluded: chain c residue 160 MET Chi-restraints excluded: chain c residue 230 VAL Chi-restraints excluded: chain c residue 317 ASP Chi-restraints excluded: chain e residue 198 THR Chi-restraints excluded: chain e residue 203 LYS Chi-restraints excluded: chain f residue 211 ARG Chi-restraints excluded: chain f residue 230 VAL Chi-restraints excluded: chain f residue 257 THR Chi-restraints excluded: chain f residue 336 GLU Chi-restraints excluded: chain g residue 179 GLU Chi-restraints excluded: chain g residue 198 THR Chi-restraints excluded: chain g residue 317 ASP Chi-restraints excluded: chain h residue 216 ASP Chi-restraints excluded: chain i residue 180 SER Chi-restraints excluded: chain j residue 180 SER Chi-restraints excluded: chain j residue 198 THR Chi-restraints excluded: chain j residue 216 ASP Chi-restraints excluded: chain j residue 237 PHE Chi-restraints excluded: chain j residue 266 SER Chi-restraints excluded: chain j residue 303 THR Chi-restraints excluded: chain k residue 180 SER Chi-restraints excluded: chain k residue 198 THR Chi-restraints excluded: chain k residue 237 PHE Chi-restraints excluded: chain l residue 198 THR Chi-restraints excluded: chain l residue 216 ASP Chi-restraints excluded: chain m residue 198 THR Chi-restraints excluded: chain m residue 231 GLU Chi-restraints excluded: chain m residue 237 PHE Chi-restraints excluded: chain m residue 266 SER Chi-restraints excluded: chain m residue 327 LEU Chi-restraints excluded: chain n residue 198 THR Chi-restraints excluded: chain o residue 186 GLU Chi-restraints excluded: chain o residue 257 THR Chi-restraints excluded: chain o residue 317 ASP Chi-restraints excluded: chain o residue 323 SER Chi-restraints excluded: chain p residue 216 ASP Chi-restraints excluded: chain r residue 257 THR Chi-restraints excluded: chain r residue 328 MET Chi-restraints excluded: chain t residue 246 SER Chi-restraints excluded: chain u residue 180 SER Chi-restraints excluded: chain u residue 216 ASP Chi-restraints excluded: chain u residue 308 LEU Chi-restraints excluded: chain v residue 203 LYS Chi-restraints excluded: chain v residue 335 GLU Chi-restraints excluded: chain w residue 161 ARG Chi-restraints excluded: chain w residue 230 VAL Chi-restraints excluded: chain w residue 257 THR Chi-restraints excluded: chain w residue 304 LEU Chi-restraints excluded: chain x residue 189 THR Chi-restraints excluded: chain x residue 257 THR Chi-restraints excluded: chain x residue 281 GLU Chi-restraints excluded: chain x residue 317 ASP Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1080 random chunks: chunk 643 optimal weight: 3.9990 chunk 415 optimal weight: 0.3980 chunk 621 optimal weight: 0.9990 chunk 313 optimal weight: 9.9990 chunk 204 optimal weight: 0.0020 chunk 201 optimal weight: 7.9990 chunk 661 optimal weight: 9.9990 chunk 709 optimal weight: 10.0000 chunk 514 optimal weight: 5.9990 chunk 97 optimal weight: 20.0000 chunk 818 optimal weight: 9.9990 overall best weight: 2.2794 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 318 GLN D 306 GLN Q 318 GLN ** Y 222 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 292 GLN ** e 259 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 251 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 251 GLN ** q 251 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 251 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 251 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7276 moved from start: 0.9787 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.065 91200 Z= 0.193 Angle : 0.566 9.275 123060 Z= 0.289 Chirality : 0.036 0.172 13500 Planarity : 0.004 0.065 16020 Dihedral : 4.255 17.027 12240 Min Nonbonded Distance : 2.152 Molprobity Statistics. All-atom Clashscore : 6.82 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.46 % Favored : 98.54 % Rotamer: Outliers : 2.38 % Allowed : 18.54 % Favored : 79.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.76 (0.08), residues: 10860 helix: 1.08 (0.06), residues: 6960 sheet: None (None), residues: 0 loop : -0.42 (0.09), residues: 3900 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP G 184 HIS 0.002 0.000 HIS O 219 PHE 0.018 0.002 PHE h 241 TYR 0.016 0.001 TYR Z 268 ARG 0.009 0.000 ARG I 211 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21720 Ramachandran restraints generated. 10860 Oldfield, 0 Emsley, 10860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21720 Ramachandran restraints generated. 10860 Oldfield, 0 Emsley, 10860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1538 residues out of total 9660 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 230 poor density : 1308 time to evaluate : 7.952 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 218 MET cc_start: 0.6529 (tpt) cc_final: 0.6026 (tpt) REVERT: 1 256 LYS cc_start: 0.8341 (ttpt) cc_final: 0.8037 (ttpt) REVERT: A 218 MET cc_start: 0.6439 (tpt) cc_final: 0.5918 (tpt) REVERT: B 182 GLU cc_start: 0.7683 (tp30) cc_final: 0.7319 (mp0) REVERT: B 216 ASP cc_start: 0.5334 (p0) cc_final: 0.4231 (t0) REVERT: B 263 GLU cc_start: 0.7058 (OUTLIER) cc_final: 0.6715 (tm-30) REVERT: C 161 ARG cc_start: 0.7402 (ttt-90) cc_final: 0.7044 (tmt-80) REVERT: D 218 MET cc_start: 0.6282 (tpt) cc_final: 0.5963 (tpt) REVERT: D 256 LYS cc_start: 0.8045 (ttpt) cc_final: 0.7816 (mmtm) REVERT: E 161 ARG cc_start: 0.6222 (ttp-170) cc_final: 0.5147 (tpp-160) REVERT: E 203 LYS cc_start: 0.8151 (OUTLIER) cc_final: 0.7629 (mppt) REVERT: E 328 MET cc_start: 0.7770 (mmt) cc_final: 0.7419 (tpt) REVERT: E 329 LYS cc_start: 0.7110 (ttpp) cc_final: 0.6879 (tttt) REVERT: F 218 MET cc_start: 0.6227 (tpt) cc_final: 0.5746 (tpt) REVERT: F 316 LYS cc_start: 0.7243 (ttmt) cc_final: 0.6996 (ttmm) REVERT: G 186 GLU cc_start: 0.7227 (mm-30) cc_final: 0.6647 (mt-10) REVERT: G 191 ILE cc_start: 0.7875 (OUTLIER) cc_final: 0.7314 (mt) REVERT: G 239 GLN cc_start: 0.7908 (tt0) cc_final: 0.7691 (mt0) REVERT: G 256 LYS cc_start: 0.8272 (tptp) cc_final: 0.7785 (ttpt) REVERT: G 307 MET cc_start: 0.6144 (mmm) cc_final: 0.5756 (mmm) REVERT: G 329 LYS cc_start: 0.7769 (ttpt) cc_final: 0.7559 (pttt) REVERT: H 218 MET cc_start: 0.6495 (tpt) cc_final: 0.5498 (tpt) REVERT: H 256 LYS cc_start: 0.8090 (tptp) cc_final: 0.7747 (ttpt) REVERT: H 316 LYS cc_start: 0.7005 (mmtt) cc_final: 0.6702 (mtpp) REVERT: I 161 ARG cc_start: 0.6194 (tmm-80) cc_final: 0.5808 (tmm-80) REVERT: I 218 MET cc_start: 0.6905 (tpt) cc_final: 0.6202 (tpt) REVERT: I 256 LYS cc_start: 0.8264 (tptp) cc_final: 0.7995 (ttmt) REVERT: J 218 MET cc_start: 0.6252 (tpt) cc_final: 0.5700 (tpt) REVERT: J 243 SER cc_start: 0.7050 (m) cc_final: 0.6787 (p) REVERT: J 308 LEU cc_start: 0.7361 (OUTLIER) cc_final: 0.6868 (tt) REVERT: K 182 GLU cc_start: 0.7805 (tp30) cc_final: 0.7487 (mp0) REVERT: K 224 ASP cc_start: 0.7680 (m-30) cc_final: 0.7462 (m-30) REVERT: K 256 LYS cc_start: 0.6489 (mmtm) cc_final: 0.5837 (mmtm) REVERT: K 327 LEU cc_start: 0.7764 (OUTLIER) cc_final: 0.7493 (mt) REVERT: L 256 LYS cc_start: 0.6965 (mmtt) cc_final: 0.6713 (mmtm) REVERT: L 327 LEU cc_start: 0.7679 (OUTLIER) cc_final: 0.7184 (mp) REVERT: M 211 ARG cc_start: 0.6307 (OUTLIER) cc_final: 0.6043 (ptt180) REVERT: M 256 LYS cc_start: 0.7965 (mtmt) cc_final: 0.7602 (tptt) REVERT: M 327 LEU cc_start: 0.7861 (OUTLIER) cc_final: 0.7325 (mp) REVERT: N 186 GLU cc_start: 0.6364 (mt-10) cc_final: 0.6057 (mt-10) REVERT: N 218 MET cc_start: 0.6463 (tpt) cc_final: 0.6001 (tpt) REVERT: N 256 LYS cc_start: 0.8232 (tptp) cc_final: 0.8003 (ttpt) REVERT: N 305 ASN cc_start: 0.5202 (p0) cc_final: 0.4944 (p0) REVERT: O 316 LYS cc_start: 0.7324 (ttmm) cc_final: 0.6837 (tttm) REVERT: O 327 LEU cc_start: 0.7810 (OUTLIER) cc_final: 0.7589 (mt) REVERT: P 191 ILE cc_start: 0.7510 (OUTLIER) cc_final: 0.7277 (mt) REVERT: P 307 MET cc_start: 0.6625 (mmm) cc_final: 0.6023 (mmm) REVERT: Q 218 MET cc_start: 0.6445 (tpt) cc_final: 0.5800 (tpt) REVERT: R 218 MET cc_start: 0.6474 (tpt) cc_final: 0.6139 (mmp) REVERT: R 256 LYS cc_start: 0.8110 (tptp) cc_final: 0.7691 (ttmt) REVERT: R 305 ASN cc_start: 0.5439 (t0) cc_final: 0.4638 (t0) REVERT: S 186 GLU cc_start: 0.6712 (OUTLIER) cc_final: 0.6399 (mt-10) REVERT: T 218 MET cc_start: 0.6589 (tpt) cc_final: 0.5845 (tpt) REVERT: T 256 LYS cc_start: 0.8098 (tptp) cc_final: 0.7676 (ttmt) REVERT: T 308 LEU cc_start: 0.7443 (OUTLIER) cc_final: 0.6928 (tt) REVERT: T 329 LYS cc_start: 0.8071 (tptm) cc_final: 0.7811 (ttpp) REVERT: U 218 MET cc_start: 0.6264 (mmp) cc_final: 0.5618 (tpt) REVERT: U 225 ASN cc_start: 0.6330 (t0) cc_final: 0.6067 (m-40) REVERT: V 256 LYS cc_start: 0.8014 (ttpt) cc_final: 0.7550 (ttpt) REVERT: V 329 LYS cc_start: 0.8164 (tttt) cc_final: 0.7856 (ttpp) REVERT: W 182 GLU cc_start: 0.7424 (mm-30) cc_final: 0.7179 (mp0) REVERT: W 186 GLU cc_start: 0.7284 (mm-30) cc_final: 0.6978 (tt0) REVERT: W 191 ILE cc_start: 0.7904 (OUTLIER) cc_final: 0.7279 (mt) REVERT: W 256 LYS cc_start: 0.8299 (tptp) cc_final: 0.7811 (ttpt) REVERT: X 218 MET cc_start: 0.6660 (tpt) cc_final: 0.6198 (tpt) REVERT: X 256 LYS cc_start: 0.8269 (tptp) cc_final: 0.7703 (ttpt) REVERT: Y 186 GLU cc_start: 0.7156 (OUTLIER) cc_final: 0.6888 (tp30) REVERT: Y 191 ILE cc_start: 0.7750 (OUTLIER) cc_final: 0.7237 (mt) REVERT: Z 218 MET cc_start: 0.6307 (tpt) cc_final: 0.6041 (tpt) REVERT: Z 256 LYS cc_start: 0.8307 (tptp) cc_final: 0.7775 (ttpt) REVERT: Z 307 MET cc_start: 0.5743 (mmp) cc_final: 0.5288 (mmm) REVERT: 0 161 ARG cc_start: 0.5607 (ttp-170) cc_final: 0.5064 (tpp-160) REVERT: 0 204 ARG cc_start: 0.5712 (ttm170) cc_final: 0.5493 (mtt90) REVERT: 0 218 MET cc_start: 0.6456 (mmt) cc_final: 0.5999 (tpt) REVERT: 0 256 LYS cc_start: 0.8239 (tptp) cc_final: 0.7789 (ttmt) REVERT: 0 308 LEU cc_start: 0.7574 (OUTLIER) cc_final: 0.7057 (tt) REVERT: 2 256 LYS cc_start: 0.8085 (tptp) cc_final: 0.7434 (mmtm) REVERT: 3 194 GLU cc_start: 0.6503 (OUTLIER) cc_final: 0.6143 (mp0) REVERT: 3 218 MET cc_start: 0.6565 (tpt) cc_final: 0.6167 (tpt) REVERT: 3 256 LYS cc_start: 0.8056 (tptp) cc_final: 0.7813 (mmtm) REVERT: 3 329 LYS cc_start: 0.8046 (tttt) cc_final: 0.7751 (ttpp) REVERT: 4 186 GLU cc_start: 0.6577 (mm-30) cc_final: 0.6224 (mt-10) REVERT: 4 256 LYS cc_start: 0.8357 (mtpt) cc_final: 0.7664 (mmtm) REVERT: 4 307 MET cc_start: 0.6541 (tpt) cc_final: 0.6214 (tpt) REVERT: 5 218 MET cc_start: 0.6738 (tpt) cc_final: 0.6160 (tpt) REVERT: 5 222 GLN cc_start: 0.6160 (tt0) cc_final: 0.5720 (tp-100) REVERT: 5 299 MET cc_start: 0.8538 (mtm) cc_final: 0.8318 (mtt) REVERT: 5 320 PRO cc_start: 0.6736 (Cg_endo) cc_final: 0.6490 (Cg_exo) REVERT: 6 183 VAL cc_start: 0.7474 (t) cc_final: 0.6874 (t) REVERT: 6 260 GLU cc_start: 0.6525 (OUTLIER) cc_final: 0.5649 (pt0) REVERT: 6 307 MET cc_start: 0.6181 (tpt) cc_final: 0.5549 (tpt) REVERT: 7 218 MET cc_start: 0.6392 (tpt) cc_final: 0.6081 (tpt) REVERT: 8 161 ARG cc_start: 0.7074 (tmt-80) cc_final: 0.6800 (tmt-80) REVERT: 8 307 MET cc_start: 0.6327 (tpt) cc_final: 0.6013 (tpt) REVERT: 9 283 ARG cc_start: 0.6454 (mtt180) cc_final: 0.6233 (ttm-80) REVERT: 9 308 LEU cc_start: 0.7386 (OUTLIER) cc_final: 0.7184 (tt) REVERT: a 218 MET cc_start: 0.6989 (tpp) cc_final: 0.6451 (tpt) REVERT: a 329 LYS cc_start: 0.7196 (ttmt) cc_final: 0.6957 (ttpp) REVERT: b 211 ARG cc_start: 0.6344 (OUTLIER) cc_final: 0.6061 (ptt180) REVERT: b 256 LYS cc_start: 0.8107 (mtmt) cc_final: 0.7561 (tptt) REVERT: b 307 MET cc_start: 0.6595 (tpt) cc_final: 0.6139 (tpt) REVERT: c 218 MET cc_start: 0.6691 (tpt) cc_final: 0.5986 (tpt) REVERT: c 227 SER cc_start: 0.6665 (m) cc_final: 0.6366 (t) REVERT: c 251 GLN cc_start: 0.7931 (tt0) cc_final: 0.7593 (mt0) REVERT: c 287 ARG cc_start: 0.6331 (ttm-80) cc_final: 0.6117 (ttm-80) REVERT: d 218 MET cc_start: 0.6474 (tpt) cc_final: 0.5887 (tpt) REVERT: e 161 ARG cc_start: 0.6973 (tmt-80) cc_final: 0.6528 (tmt-80) REVERT: e 203 LYS cc_start: 0.7995 (OUTLIER) cc_final: 0.7723 (mptt) REVERT: e 218 MET cc_start: 0.5895 (tpt) cc_final: 0.5669 (tpt) REVERT: f 186 GLU cc_start: 0.6551 (mm-30) cc_final: 0.6241 (mt-10) REVERT: f 190 GLU cc_start: 0.7503 (tt0) cc_final: 0.7273 (tt0) REVERT: f 211 ARG cc_start: 0.6548 (OUTLIER) cc_final: 0.6037 (ptt180) REVERT: f 218 MET cc_start: 0.6117 (tpt) cc_final: 0.5704 (tpt) REVERT: f 256 LYS cc_start: 0.8045 (mtmt) cc_final: 0.7653 (tptt) REVERT: g 179 GLU cc_start: 0.7160 (OUTLIER) cc_final: 0.6712 (pt0) REVERT: g 218 MET cc_start: 0.6546 (tpt) cc_final: 0.5842 (tpt) REVERT: g 256 LYS cc_start: 0.8130 (ttpt) cc_final: 0.7902 (tptt) REVERT: h 160 MET cc_start: 0.6969 (OUTLIER) cc_final: 0.6573 (tpp) REVERT: i 182 GLU cc_start: 0.8015 (tp30) cc_final: 0.7776 (mp0) REVERT: i 256 LYS cc_start: 0.6459 (mmtm) cc_final: 0.6147 (mmtm) REVERT: j 163 ARG cc_start: 0.6955 (OUTLIER) cc_final: 0.6606 (ptt90) REVERT: j 218 MET cc_start: 0.6623 (tpt) cc_final: 0.6219 (tpp) REVERT: k 218 MET cc_start: 0.6439 (tpt) cc_final: 0.5743 (tpt) REVERT: k 307 MET cc_start: 0.6284 (tpt) cc_final: 0.6035 (tpt) REVERT: m 256 LYS cc_start: 0.8039 (ptmm) cc_final: 0.7729 (tptt) REVERT: n 218 MET cc_start: 0.7165 (tpp) cc_final: 0.6765 (ttm) REVERT: o 323 SER cc_start: 0.7120 (OUTLIER) cc_final: 0.6671 (m) REVERT: o 329 LYS cc_start: 0.7772 (tptt) cc_final: 0.7361 (pttt) REVERT: q 218 MET cc_start: 0.6481 (mmm) cc_final: 0.6088 (tpt) REVERT: r 218 MET cc_start: 0.5517 (tpt) cc_final: 0.5184 (tpt) REVERT: r 256 LYS cc_start: 0.8036 (tptp) cc_final: 0.7631 (ttpt) REVERT: r 329 LYS cc_start: 0.7933 (tptm) cc_final: 0.7254 (pttt) REVERT: s 182 GLU cc_start: 0.7271 (mp0) cc_final: 0.6966 (mp0) REVERT: s 218 MET cc_start: 0.6423 (mmm) cc_final: 0.5977 (tpt) REVERT: s 222 GLN cc_start: 0.6049 (mt0) cc_final: 0.5729 (mt0) REVERT: s 329 LYS cc_start: 0.8011 (tptm) cc_final: 0.7508 (pttt) REVERT: t 218 MET cc_start: 0.6786 (tpt) cc_final: 0.6123 (tpt) REVERT: t 251 GLN cc_start: 0.7812 (tt0) cc_final: 0.7597 (mt0) REVERT: t 256 LYS cc_start: 0.8227 (tptp) cc_final: 0.7622 (ttpt) REVERT: u 161 ARG cc_start: 0.5742 (ttp-170) cc_final: 0.5278 (tpp-160) REVERT: u 186 GLU cc_start: 0.7212 (pp20) cc_final: 0.6909 (tt0) REVERT: u 218 MET cc_start: 0.6280 (tpt) cc_final: 0.5637 (tpt) REVERT: u 251 GLN cc_start: 0.8160 (tt0) cc_final: 0.7939 (mt0) REVERT: u 256 LYS cc_start: 0.8213 (tptp) cc_final: 0.7869 (ttmt) REVERT: u 305 ASN cc_start: 0.5282 (t0) cc_final: 0.4873 (t0) REVERT: u 308 LEU cc_start: 0.7469 (OUTLIER) cc_final: 0.6923 (tt) REVERT: u 335 GLU cc_start: 0.5664 (OUTLIER) cc_final: 0.5285 (mt-10) REVERT: v 203 LYS cc_start: 0.8172 (OUTLIER) cc_final: 0.7574 (mppt) REVERT: w 161 ARG cc_start: 0.6429 (OUTLIER) cc_final: 0.5153 (ttt90) REVERT: w 239 GLN cc_start: 0.7783 (tt0) cc_final: 0.7567 (mt0) REVERT: w 256 LYS cc_start: 0.7925 (mtmt) cc_final: 0.7542 (mmtm) REVERT: w 287 ARG cc_start: 0.6889 (ttp80) cc_final: 0.6570 (ttm170) REVERT: w 329 LYS cc_start: 0.8183 (tttt) cc_final: 0.7896 (ttpp) REVERT: x 194 GLU cc_start: 0.6381 (mp0) cc_final: 0.6016 (pm20) REVERT: x 323 SER cc_start: 0.6717 (OUTLIER) cc_final: 0.6239 (m) outliers start: 230 outliers final: 153 residues processed: 1454 average time/residue: 0.8339 time to fit residues: 2012.7523 Evaluate side-chains 1427 residues out of total 9660 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 184 poor density : 1243 time to evaluate : 7.790 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 198 THR Chi-restraints excluded: chain B residue 180 SER Chi-restraints excluded: chain B residue 183 VAL Chi-restraints excluded: chain B residue 263 GLU Chi-restraints excluded: chain B residue 327 LEU Chi-restraints excluded: chain C residue 167 VAL Chi-restraints excluded: chain C residue 257 THR Chi-restraints excluded: chain C residue 266 SER Chi-restraints excluded: chain D residue 167 VAL Chi-restraints excluded: chain D residue 230 VAL Chi-restraints excluded: chain D residue 257 THR Chi-restraints excluded: chain E residue 203 LYS Chi-restraints excluded: chain E residue 317 ASP Chi-restraints excluded: chain F residue 257 THR Chi-restraints excluded: chain F residue 317 ASP Chi-restraints excluded: chain G residue 191 ILE Chi-restraints excluded: chain G residue 317 ASP Chi-restraints excluded: chain H residue 180 SER Chi-restraints excluded: chain H residue 328 MET Chi-restraints excluded: chain I residue 180 SER Chi-restraints excluded: chain I residue 198 THR Chi-restraints excluded: chain I residue 216 ASP Chi-restraints excluded: chain I residue 225 ASN Chi-restraints excluded: chain J residue 163 ARG Chi-restraints excluded: chain J residue 198 THR Chi-restraints excluded: chain J residue 216 ASP Chi-restraints excluded: chain J residue 308 LEU Chi-restraints excluded: chain J residue 327 LEU Chi-restraints excluded: chain K residue 180 SER Chi-restraints excluded: chain K residue 183 VAL Chi-restraints excluded: chain K residue 327 LEU Chi-restraints excluded: chain L residue 257 THR Chi-restraints excluded: chain L residue 271 ARG Chi-restraints excluded: chain L residue 327 LEU Chi-restraints excluded: chain L residue 340 SER Chi-restraints excluded: chain M residue 180 SER Chi-restraints excluded: chain M residue 211 ARG Chi-restraints excluded: chain M residue 230 VAL Chi-restraints excluded: chain M residue 327 LEU Chi-restraints excluded: chain N residue 216 ASP Chi-restraints excluded: chain O residue 216 ASP Chi-restraints excluded: chain O residue 257 THR Chi-restraints excluded: chain O residue 291 ASP Chi-restraints excluded: chain O residue 327 LEU Chi-restraints excluded: chain P residue 191 ILE Chi-restraints excluded: chain P residue 230 VAL Chi-restraints excluded: chain P residue 266 SER Chi-restraints excluded: chain P residue 317 ASP Chi-restraints excluded: chain Q residue 180 SER Chi-restraints excluded: chain Q residue 246 SER Chi-restraints excluded: chain Q residue 317 ASP Chi-restraints excluded: chain R residue 180 SER Chi-restraints excluded: chain R residue 216 ASP Chi-restraints excluded: chain R residue 225 ASN Chi-restraints excluded: chain S residue 186 GLU Chi-restraints excluded: chain T residue 180 SER Chi-restraints excluded: chain T residue 308 LEU Chi-restraints excluded: chain U residue 198 THR Chi-restraints excluded: chain V residue 230 VAL Chi-restraints excluded: chain V residue 257 THR Chi-restraints excluded: chain V residue 304 LEU Chi-restraints excluded: chain V residue 317 ASP Chi-restraints excluded: chain W residue 191 ILE Chi-restraints excluded: chain W residue 317 ASP Chi-restraints excluded: chain X residue 180 SER Chi-restraints excluded: chain X residue 185 LEU Chi-restraints excluded: chain Y residue 186 GLU Chi-restraints excluded: chain Y residue 191 ILE Chi-restraints excluded: chain Y residue 198 THR Chi-restraints excluded: chain Z residue 180 SER Chi-restraints excluded: chain Z residue 246 SER Chi-restraints excluded: chain Z residue 317 ASP Chi-restraints excluded: chain Z residue 328 MET Chi-restraints excluded: chain 0 residue 180 SER Chi-restraints excluded: chain 0 residue 198 THR Chi-restraints excluded: chain 0 residue 216 ASP Chi-restraints excluded: chain 0 residue 308 LEU Chi-restraints excluded: chain 2 residue 180 SER Chi-restraints excluded: chain 2 residue 198 THR Chi-restraints excluded: chain 2 residue 225 ASN Chi-restraints excluded: chain 2 residue 227 SER Chi-restraints excluded: chain 3 residue 194 GLU Chi-restraints excluded: chain 3 residue 257 THR Chi-restraints excluded: chain 3 residue 291 ASP Chi-restraints excluded: chain 3 residue 304 LEU Chi-restraints excluded: chain 3 residue 317 ASP Chi-restraints excluded: chain 4 residue 257 THR Chi-restraints excluded: chain 4 residue 266 SER Chi-restraints excluded: chain 5 residue 198 THR Chi-restraints excluded: chain 5 residue 216 ASP Chi-restraints excluded: chain 5 residue 229 SER Chi-restraints excluded: chain 6 residue 216 ASP Chi-restraints excluded: chain 6 residue 260 GLU Chi-restraints excluded: chain 7 residue 180 SER Chi-restraints excluded: chain 7 residue 198 THR Chi-restraints excluded: chain 7 residue 327 LEU Chi-restraints excluded: chain 8 residue 230 VAL Chi-restraints excluded: chain 8 residue 259 GLN Chi-restraints excluded: chain 8 residue 266 SER Chi-restraints excluded: chain 9 residue 180 SER Chi-restraints excluded: chain 9 residue 257 THR Chi-restraints excluded: chain 9 residue 308 LEU Chi-restraints excluded: chain 9 residue 317 ASP Chi-restraints excluded: chain 9 residue 327 LEU Chi-restraints excluded: chain a residue 198 THR Chi-restraints excluded: chain a residue 219 HIS Chi-restraints excluded: chain a residue 257 THR Chi-restraints excluded: chain b residue 211 ARG Chi-restraints excluded: chain b residue 216 ASP Chi-restraints excluded: chain b residue 257 THR Chi-restraints excluded: chain c residue 216 ASP Chi-restraints excluded: chain c residue 229 SER Chi-restraints excluded: chain c residue 230 VAL Chi-restraints excluded: chain c residue 317 ASP Chi-restraints excluded: chain d residue 216 ASP Chi-restraints excluded: chain e residue 198 THR Chi-restraints excluded: chain e residue 203 LYS Chi-restraints excluded: chain f residue 167 VAL Chi-restraints excluded: chain f residue 211 ARG Chi-restraints excluded: chain f residue 230 VAL Chi-restraints excluded: chain f residue 257 THR Chi-restraints excluded: chain f residue 327 LEU Chi-restraints excluded: chain f residue 336 GLU Chi-restraints excluded: chain g residue 179 GLU Chi-restraints excluded: chain g residue 180 SER Chi-restraints excluded: chain g residue 198 THR Chi-restraints excluded: chain g residue 216 ASP Chi-restraints excluded: chain g residue 317 ASP Chi-restraints excluded: chain h residue 160 MET Chi-restraints excluded: chain h residue 216 ASP Chi-restraints excluded: chain i residue 180 SER Chi-restraints excluded: chain i residue 198 THR Chi-restraints excluded: chain j residue 163 ARG Chi-restraints excluded: chain j residue 180 SER Chi-restraints excluded: chain j residue 198 THR Chi-restraints excluded: chain j residue 216 ASP Chi-restraints excluded: chain j residue 237 PHE Chi-restraints excluded: chain j residue 266 SER Chi-restraints excluded: chain j residue 303 THR Chi-restraints excluded: chain k residue 180 SER Chi-restraints excluded: chain k residue 198 THR Chi-restraints excluded: chain k residue 230 VAL Chi-restraints excluded: chain k residue 237 PHE Chi-restraints excluded: chain k residue 249 THR Chi-restraints excluded: chain l residue 198 THR Chi-restraints excluded: chain l residue 216 ASP Chi-restraints excluded: chain l residue 230 VAL Chi-restraints excluded: chain m residue 160 MET Chi-restraints excluded: chain m residue 198 THR Chi-restraints excluded: chain m residue 231 GLU Chi-restraints excluded: chain m residue 237 PHE Chi-restraints excluded: chain m residue 266 SER Chi-restraints excluded: chain m residue 327 LEU Chi-restraints excluded: chain n residue 198 THR Chi-restraints excluded: chain n residue 216 ASP Chi-restraints excluded: chain n residue 224 ASP Chi-restraints excluded: chain n residue 237 PHE Chi-restraints excluded: chain n residue 303 THR Chi-restraints excluded: chain o residue 186 GLU Chi-restraints excluded: chain o residue 317 ASP Chi-restraints excluded: chain o residue 323 SER Chi-restraints excluded: chain p residue 216 ASP Chi-restraints excluded: chain r residue 216 ASP Chi-restraints excluded: chain r residue 317 ASP Chi-restraints excluded: chain r residue 328 MET Chi-restraints excluded: chain t residue 243 SER Chi-restraints excluded: chain t residue 246 SER Chi-restraints excluded: chain u residue 180 SER Chi-restraints excluded: chain u residue 198 THR Chi-restraints excluded: chain u residue 216 ASP Chi-restraints excluded: chain u residue 308 LEU Chi-restraints excluded: chain u residue 335 GLU Chi-restraints excluded: chain v residue 203 LYS Chi-restraints excluded: chain w residue 161 ARG Chi-restraints excluded: chain w residue 216 ASP Chi-restraints excluded: chain w residue 230 VAL Chi-restraints excluded: chain w residue 257 THR Chi-restraints excluded: chain w residue 304 LEU Chi-restraints excluded: chain x residue 216 ASP Chi-restraints excluded: chain x residue 229 SER Chi-restraints excluded: chain x residue 230 VAL Chi-restraints excluded: chain x residue 281 GLU Chi-restraints excluded: chain x residue 317 ASP Chi-restraints excluded: chain x residue 323 SER Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1080 random chunks: chunk 946 optimal weight: 9.9990 chunk 997 optimal weight: 2.9990 chunk 909 optimal weight: 0.8980 chunk 970 optimal weight: 0.5980 chunk 996 optimal weight: 0.8980 chunk 583 optimal weight: 20.0000 chunk 422 optimal weight: 0.9980 chunk 761 optimal weight: 6.9990 chunk 297 optimal weight: 2.9990 chunk 876 optimal weight: 6.9990 chunk 917 optimal weight: 10.0000 overall best weight: 1.2782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 318 GLN ** Y 222 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 259 GLN d 292 GLN d 318 GLN ** e 259 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 251 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 251 GLN ** q 251 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 251 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7248 moved from start: 0.9935 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.054 91200 Z= 0.148 Angle : 0.514 8.898 123060 Z= 0.267 Chirality : 0.035 0.210 13500 Planarity : 0.004 0.066 16020 Dihedral : 4.081 19.014 12240 Min Nonbonded Distance : 2.136 Molprobity Statistics. All-atom Clashscore : 6.57 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.54 % Favored : 98.46 % Rotamer: Outliers : 2.05 % Allowed : 18.87 % Favored : 79.08 % 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: 0.97 (0.08), residues: 10860 helix: 1.30 (0.06), residues: 6900 sheet: None (None), residues: 0 loop : -0.44 (0.09), residues: 3960 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP 5 309 HIS 0.002 0.000 HIS V 219 PHE 0.012 0.001 PHE h 241 TYR 0.015 0.001 TYR q 254 ARG 0.009 0.000 ARG j 161 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21720 Ramachandran restraints generated. 10860 Oldfield, 0 Emsley, 10860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21720 Ramachandran restraints generated. 10860 Oldfield, 0 Emsley, 10860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1519 residues out of total 9660 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 198 poor density : 1321 time to evaluate : 7.916 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 218 MET cc_start: 0.6588 (tpt) cc_final: 0.6050 (tpt) REVERT: 1 256 LYS cc_start: 0.8312 (ttpt) cc_final: 0.8014 (ttpt) REVERT: A 218 MET cc_start: 0.6400 (tpt) cc_final: 0.5874 (tpt) REVERT: B 182 GLU cc_start: 0.7640 (tp30) cc_final: 0.7294 (mp0) REVERT: B 216 ASP cc_start: 0.5381 (p0) cc_final: 0.4226 (t0) REVERT: B 225 ASN cc_start: 0.6360 (t0) cc_final: 0.6154 (t0) REVERT: B 263 GLU cc_start: 0.6892 (OUTLIER) cc_final: 0.6576 (tm-30) REVERT: C 161 ARG cc_start: 0.7397 (ttt-90) cc_final: 0.7050 (tmt-80) REVERT: D 218 MET cc_start: 0.6139 (tpt) cc_final: 0.5807 (tpt) REVERT: D 256 LYS cc_start: 0.8059 (ttpt) cc_final: 0.7847 (mmtm) REVERT: E 161 ARG cc_start: 0.6221 (ttp-170) cc_final: 0.5401 (tpp-160) REVERT: E 203 LYS cc_start: 0.8170 (OUTLIER) cc_final: 0.7673 (mppt) REVERT: E 328 MET cc_start: 0.7675 (mmt) cc_final: 0.7427 (tpt) REVERT: E 329 LYS cc_start: 0.7100 (ttpp) cc_final: 0.6841 (tttt) REVERT: F 218 MET cc_start: 0.6198 (tpt) cc_final: 0.5702 (tpt) REVERT: G 186 GLU cc_start: 0.7247 (mm-30) cc_final: 0.7025 (tt0) REVERT: G 191 ILE cc_start: 0.7874 (OUTLIER) cc_final: 0.7284 (mt) REVERT: G 256 LYS cc_start: 0.8197 (tptp) cc_final: 0.7876 (ttpt) REVERT: G 307 MET cc_start: 0.6123 (mmm) cc_final: 0.5783 (mmm) REVERT: H 218 MET cc_start: 0.6470 (tpt) cc_final: 0.5691 (tpt) REVERT: H 256 LYS cc_start: 0.8008 (tptp) cc_final: 0.7675 (ttpt) REVERT: I 161 ARG cc_start: 0.6085 (tmm-80) cc_final: 0.5750 (tmm-80) REVERT: I 218 MET cc_start: 0.6881 (tpt) cc_final: 0.6238 (tpt) REVERT: I 256 LYS cc_start: 0.8161 (tptp) cc_final: 0.7894 (ttmt) REVERT: J 218 MET cc_start: 0.6203 (tpt) cc_final: 0.5695 (tpt) REVERT: J 243 SER cc_start: 0.7051 (m) cc_final: 0.6801 (p) REVERT: J 308 LEU cc_start: 0.7387 (OUTLIER) cc_final: 0.6905 (tt) REVERT: K 182 GLU cc_start: 0.7769 (tp30) cc_final: 0.7542 (mp0) REVERT: K 216 ASP cc_start: 0.5229 (m-30) cc_final: 0.3610 (t0) REVERT: K 224 ASP cc_start: 0.7643 (m-30) cc_final: 0.7371 (m-30) REVERT: K 307 MET cc_start: 0.6116 (tpt) cc_final: 0.5868 (tpt) REVERT: K 327 LEU cc_start: 0.7764 (OUTLIER) cc_final: 0.7492 (mt) REVERT: L 256 LYS cc_start: 0.6873 (mmtt) cc_final: 0.6644 (mmtm) REVERT: L 327 LEU cc_start: 0.7742 (OUTLIER) cc_final: 0.7251 (mp) REVERT: M 194 GLU cc_start: 0.6140 (mp0) cc_final: 0.5698 (pm20) REVERT: M 256 LYS cc_start: 0.7934 (mtmt) cc_final: 0.7546 (tptt) REVERT: M 327 LEU cc_start: 0.7901 (OUTLIER) cc_final: 0.7442 (mp) REVERT: N 186 GLU cc_start: 0.6322 (mt-10) cc_final: 0.6042 (mt-10) REVERT: N 218 MET cc_start: 0.6449 (tpt) cc_final: 0.5973 (tpt) REVERT: N 227 SER cc_start: 0.6154 (m) cc_final: 0.5924 (t) REVERT: N 256 LYS cc_start: 0.8120 (tptp) cc_final: 0.7894 (ttpt) REVERT: N 305 ASN cc_start: 0.5180 (p0) cc_final: 0.4945 (p0) REVERT: O 327 LEU cc_start: 0.7767 (OUTLIER) cc_final: 0.7557 (mt) REVERT: P 191 ILE cc_start: 0.7844 (OUTLIER) cc_final: 0.7333 (mt) REVERT: P 225 ASN cc_start: 0.6626 (t0) cc_final: 0.6343 (m-40) REVERT: P 256 LYS cc_start: 0.8241 (tptp) cc_final: 0.7679 (ttpt) REVERT: Q 218 MET cc_start: 0.6605 (tpt) cc_final: 0.5910 (tpt) REVERT: Q 251 GLN cc_start: 0.7903 (tt0) cc_final: 0.7585 (mt0) REVERT: R 218 MET cc_start: 0.6493 (tpt) cc_final: 0.6261 (mmp) REVERT: R 256 LYS cc_start: 0.8006 (tptp) cc_final: 0.7640 (ttmt) REVERT: R 305 ASN cc_start: 0.5397 (t0) cc_final: 0.4419 (m-40) REVERT: S 186 GLU cc_start: 0.6744 (OUTLIER) cc_final: 0.6425 (mt-10) REVERT: T 218 MET cc_start: 0.6628 (tpt) cc_final: 0.5855 (tpt) REVERT: T 256 LYS cc_start: 0.8045 (tptp) cc_final: 0.7619 (ttmt) REVERT: T 308 LEU cc_start: 0.7454 (OUTLIER) cc_final: 0.6982 (tt) REVERT: T 329 LYS cc_start: 0.8029 (tptm) cc_final: 0.7811 (ttpp) REVERT: U 225 ASN cc_start: 0.6387 (t0) cc_final: 0.6113 (m-40) REVERT: U 256 LYS cc_start: 0.8087 (ttpt) cc_final: 0.7604 (mmtm) REVERT: V 329 LYS cc_start: 0.8179 (tttt) cc_final: 0.7860 (ttpp) REVERT: W 182 GLU cc_start: 0.7437 (mm-30) cc_final: 0.7174 (mp0) REVERT: W 186 GLU cc_start: 0.7235 (mm-30) cc_final: 0.6964 (tt0) REVERT: W 191 ILE cc_start: 0.7913 (OUTLIER) cc_final: 0.7329 (mt) REVERT: W 256 LYS cc_start: 0.8256 (tptp) cc_final: 0.7758 (ttpt) REVERT: W 307 MET cc_start: 0.6141 (mmm) cc_final: 0.5783 (mmm) REVERT: X 218 MET cc_start: 0.6791 (tpt) cc_final: 0.6364 (tpt) REVERT: X 256 LYS cc_start: 0.8173 (tptp) cc_final: 0.7760 (ttpt) REVERT: Y 191 ILE cc_start: 0.7819 (OUTLIER) cc_final: 0.7215 (mt) REVERT: Z 218 MET cc_start: 0.6265 (tpt) cc_final: 0.6052 (tpt) REVERT: Z 256 LYS cc_start: 0.8183 (tptp) cc_final: 0.7672 (ttpt) REVERT: Z 307 MET cc_start: 0.6038 (mmp) cc_final: 0.5822 (mmm) REVERT: 0 161 ARG cc_start: 0.5579 (ttp-170) cc_final: 0.5071 (tpp-160) REVERT: 0 218 MET cc_start: 0.6499 (mmt) cc_final: 0.6055 (tpt) REVERT: 0 256 LYS cc_start: 0.8176 (tptp) cc_final: 0.7727 (ttmt) REVERT: 0 308 LEU cc_start: 0.7539 (OUTLIER) cc_final: 0.7059 (tt) REVERT: 2 256 LYS cc_start: 0.8004 (tptp) cc_final: 0.7345 (mmtm) REVERT: 3 194 GLU cc_start: 0.6536 (OUTLIER) cc_final: 0.6131 (mp0) REVERT: 3 218 MET cc_start: 0.6556 (tpt) cc_final: 0.6160 (tpt) REVERT: 3 256 LYS cc_start: 0.8056 (tptp) cc_final: 0.7821 (mmtm) REVERT: 3 329 LYS cc_start: 0.8021 (tttt) cc_final: 0.7728 (ttpp) REVERT: 4 186 GLU cc_start: 0.6688 (mm-30) cc_final: 0.6340 (mt-10) REVERT: 4 224 ASP cc_start: 0.6837 (m-30) cc_final: 0.6500 (t0) REVERT: 4 256 LYS cc_start: 0.8304 (mtpt) cc_final: 0.7594 (mmtm) REVERT: 4 307 MET cc_start: 0.6443 (tpt) cc_final: 0.6094 (tpt) REVERT: 5 218 MET cc_start: 0.6755 (tpt) cc_final: 0.5938 (tpt) REVERT: 5 222 GLN cc_start: 0.6119 (tt0) cc_final: 0.5712 (tp-100) REVERT: 5 299 MET cc_start: 0.8488 (mtm) cc_final: 0.8267 (mtt) REVERT: 6 260 GLU cc_start: 0.6576 (OUTLIER) cc_final: 0.5677 (pt0) REVERT: 6 307 MET cc_start: 0.6161 (tpt) cc_final: 0.5723 (tpt) REVERT: 7 218 MET cc_start: 0.6303 (tpt) cc_final: 0.6020 (tpt) REVERT: 8 161 ARG cc_start: 0.7093 (tmt-80) cc_final: 0.6797 (tmt-80) REVERT: 8 216 ASP cc_start: 0.5505 (p0) cc_final: 0.4127 (t0) REVERT: 8 307 MET cc_start: 0.6370 (tpt) cc_final: 0.6092 (tpt) REVERT: 9 283 ARG cc_start: 0.6385 (mtt180) cc_final: 0.6179 (ttm-80) REVERT: a 161 ARG cc_start: 0.6820 (tmt-80) cc_final: 0.6561 (tmt-80) REVERT: a 218 MET cc_start: 0.7068 (tpp) cc_final: 0.6522 (tpt) REVERT: a 329 LYS cc_start: 0.7214 (ttmt) cc_final: 0.6944 (ttpp) REVERT: b 211 ARG cc_start: 0.6329 (OUTLIER) cc_final: 0.4585 (mmm160) REVERT: b 256 LYS cc_start: 0.8024 (mtmt) cc_final: 0.7522 (mttm) REVERT: b 307 MET cc_start: 0.6588 (tpt) cc_final: 0.6178 (tpt) REVERT: c 218 MET cc_start: 0.6689 (tpt) cc_final: 0.6027 (tpt) REVERT: c 251 GLN cc_start: 0.7899 (tt0) cc_final: 0.7594 (mt0) REVERT: c 256 LYS cc_start: 0.8037 (ttpt) cc_final: 0.7774 (tptp) REVERT: c 287 ARG cc_start: 0.6284 (ttm-80) cc_final: 0.5990 (ttt180) REVERT: d 218 MET cc_start: 0.6473 (tpt) cc_final: 0.5908 (tpt) REVERT: d 256 LYS cc_start: 0.8249 (tptp) cc_final: 0.7727 (ttpt) REVERT: e 161 ARG cc_start: 0.6927 (tmt-80) cc_final: 0.6482 (tmt-80) REVERT: e 203 LYS cc_start: 0.7971 (OUTLIER) cc_final: 0.7688 (mptt) REVERT: e 218 MET cc_start: 0.5897 (tpt) cc_final: 0.5573 (tpt) REVERT: f 186 GLU cc_start: 0.6546 (mm-30) cc_final: 0.6281 (mt-10) REVERT: f 190 GLU cc_start: 0.7547 (tt0) cc_final: 0.7338 (tt0) REVERT: f 211 ARG cc_start: 0.6510 (OUTLIER) cc_final: 0.6032 (ptt180) REVERT: f 218 MET cc_start: 0.6189 (tpt) cc_final: 0.5765 (tpt) REVERT: f 256 LYS cc_start: 0.7955 (mtmt) cc_final: 0.7573 (tptt) REVERT: g 179 GLU cc_start: 0.7093 (OUTLIER) cc_final: 0.6865 (pt0) REVERT: g 218 MET cc_start: 0.6517 (tpt) cc_final: 0.6035 (tpt) REVERT: g 251 GLN cc_start: 0.7936 (mt0) cc_final: 0.7670 (mt0) REVERT: g 256 LYS cc_start: 0.8145 (ttpt) cc_final: 0.7887 (tptt) REVERT: h 160 MET cc_start: 0.6918 (tpp) cc_final: 0.6569 (tpp) REVERT: i 182 GLU cc_start: 0.7986 (tp30) cc_final: 0.7753 (mp0) REVERT: i 256 LYS cc_start: 0.6393 (mmtm) cc_final: 0.6079 (mmtm) REVERT: j 163 ARG cc_start: 0.6825 (OUTLIER) cc_final: 0.6554 (mtm180) REVERT: j 218 MET cc_start: 0.6524 (tpt) cc_final: 0.6114 (tpp) REVERT: k 218 MET cc_start: 0.6427 (tpt) cc_final: 0.5745 (tpt) REVERT: k 256 LYS cc_start: 0.8083 (ttpt) cc_final: 0.7879 (ttpt) REVERT: k 307 MET cc_start: 0.6310 (tpt) cc_final: 0.6072 (tpt) REVERT: m 224 ASP cc_start: 0.6906 (m-30) cc_final: 0.6336 (t0) REVERT: m 256 LYS cc_start: 0.7988 (ptmm) cc_final: 0.7734 (tptt) REVERT: n 186 GLU cc_start: 0.6533 (tt0) cc_final: 0.6246 (mt-10) REVERT: n 218 MET cc_start: 0.7097 (tpp) cc_final: 0.6522 (ttm) REVERT: o 256 LYS cc_start: 0.8068 (tptp) cc_final: 0.7575 (ttpt) REVERT: o 323 SER cc_start: 0.7039 (OUTLIER) cc_final: 0.6599 (m) REVERT: o 329 LYS cc_start: 0.7742 (tptt) cc_final: 0.7341 (pttt) REVERT: q 218 MET cc_start: 0.6381 (mmm) cc_final: 0.6011 (tpt) REVERT: r 218 MET cc_start: 0.5564 (OUTLIER) cc_final: 0.5256 (tpt) REVERT: r 256 LYS cc_start: 0.7891 (tptp) cc_final: 0.7520 (ttpt) REVERT: r 329 LYS cc_start: 0.7961 (tptm) cc_final: 0.7313 (pttt) REVERT: s 182 GLU cc_start: 0.7287 (mp0) cc_final: 0.6981 (mp0) REVERT: s 218 MET cc_start: 0.6454 (mmm) cc_final: 0.6019 (tpt) REVERT: s 222 GLN cc_start: 0.6045 (mt0) cc_final: 0.5773 (mt0) REVERT: s 329 LYS cc_start: 0.7965 (tptm) cc_final: 0.7505 (pttt) REVERT: t 218 MET cc_start: 0.6748 (tpt) cc_final: 0.6063 (tpt) REVERT: t 256 LYS cc_start: 0.8158 (tptp) cc_final: 0.7559 (ttpt) REVERT: u 161 ARG cc_start: 0.5695 (ttp-170) cc_final: 0.5320 (tpp-160) REVERT: u 186 GLU cc_start: 0.7166 (pp20) cc_final: 0.6954 (tt0) REVERT: u 218 MET cc_start: 0.6201 (tpt) cc_final: 0.5642 (tpt) REVERT: u 251 GLN cc_start: 0.8148 (tt0) cc_final: 0.7937 (mt0) REVERT: u 256 LYS cc_start: 0.8102 (tptp) cc_final: 0.7779 (ttmt) REVERT: u 305 ASN cc_start: 0.5255 (t0) cc_final: 0.4859 (t0) REVERT: u 308 LEU cc_start: 0.7423 (OUTLIER) cc_final: 0.6892 (tt) REVERT: u 335 GLU cc_start: 0.5802 (OUTLIER) cc_final: 0.5397 (mt-10) REVERT: v 203 LYS cc_start: 0.8160 (OUTLIER) cc_final: 0.7568 (mppt) REVERT: v 256 LYS cc_start: 0.7851 (ttpt) cc_final: 0.7627 (tptp) REVERT: v 335 GLU cc_start: 0.5840 (OUTLIER) cc_final: 0.5520 (mt-10) REVERT: w 239 GLN cc_start: 0.7788 (tt0) cc_final: 0.7562 (mt0) REVERT: w 256 LYS cc_start: 0.7860 (mtmt) cc_final: 0.7495 (mmtm) REVERT: w 329 LYS cc_start: 0.8172 (tttt) cc_final: 0.7643 (pttt) outliers start: 198 outliers final: 133 residues processed: 1448 average time/residue: 0.8537 time to fit residues: 2062.6408 Evaluate side-chains 1394 residues out of total 9660 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 160 poor density : 1234 time to evaluate : 7.832 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 198 THR Chi-restraints excluded: chain B residue 180 SER Chi-restraints excluded: chain B residue 237 PHE Chi-restraints excluded: chain B residue 263 GLU Chi-restraints excluded: chain B residue 327 LEU Chi-restraints excluded: chain C residue 167 VAL Chi-restraints excluded: chain C residue 230 VAL Chi-restraints excluded: chain C residue 257 THR Chi-restraints excluded: chain C residue 266 SER Chi-restraints excluded: chain C residue 327 LEU Chi-restraints excluded: chain D residue 230 VAL Chi-restraints excluded: chain D residue 257 THR Chi-restraints excluded: chain E residue 198 THR Chi-restraints excluded: chain E residue 203 LYS Chi-restraints excluded: chain F residue 257 THR Chi-restraints excluded: chain G residue 160 MET Chi-restraints excluded: chain G residue 191 ILE Chi-restraints excluded: chain G residue 317 ASP Chi-restraints excluded: chain H residue 180 SER Chi-restraints excluded: chain H residue 328 MET Chi-restraints excluded: chain I residue 198 THR Chi-restraints excluded: chain I residue 216 ASP Chi-restraints excluded: chain I residue 225 ASN Chi-restraints excluded: chain J residue 163 ARG Chi-restraints excluded: chain J residue 198 THR Chi-restraints excluded: chain J residue 216 ASP Chi-restraints excluded: chain J residue 308 LEU Chi-restraints excluded: chain J residue 327 LEU Chi-restraints excluded: chain K residue 180 SER Chi-restraints excluded: chain K residue 327 LEU Chi-restraints excluded: chain L residue 257 THR Chi-restraints excluded: chain L residue 327 LEU Chi-restraints excluded: chain M residue 230 VAL Chi-restraints excluded: chain M residue 257 THR Chi-restraints excluded: chain M residue 327 LEU Chi-restraints excluded: chain O residue 216 ASP Chi-restraints excluded: chain O residue 257 THR Chi-restraints excluded: chain O residue 291 ASP Chi-restraints excluded: chain O residue 317 ASP Chi-restraints excluded: chain O residue 327 LEU Chi-restraints excluded: chain P residue 191 ILE Chi-restraints excluded: chain P residue 230 VAL Chi-restraints excluded: chain P residue 317 ASP Chi-restraints excluded: chain Q residue 180 SER Chi-restraints excluded: chain Q residue 317 ASP Chi-restraints excluded: chain R residue 180 SER Chi-restraints excluded: chain R residue 216 ASP Chi-restraints excluded: chain R residue 225 ASN Chi-restraints excluded: chain S residue 186 GLU Chi-restraints excluded: chain T residue 180 SER Chi-restraints excluded: chain T residue 308 LEU Chi-restraints excluded: chain U residue 198 THR Chi-restraints excluded: chain V residue 230 VAL Chi-restraints excluded: chain V residue 257 THR Chi-restraints excluded: chain V residue 317 ASP Chi-restraints excluded: chain W residue 191 ILE Chi-restraints excluded: chain W residue 317 ASP Chi-restraints excluded: chain X residue 180 SER Chi-restraints excluded: chain X residue 237 PHE Chi-restraints excluded: chain X residue 328 MET Chi-restraints excluded: chain Y residue 191 ILE Chi-restraints excluded: chain Z residue 180 SER Chi-restraints excluded: chain Z residue 246 SER Chi-restraints excluded: chain Z residue 317 ASP Chi-restraints excluded: chain Z residue 328 MET Chi-restraints excluded: chain 0 residue 198 THR Chi-restraints excluded: chain 0 residue 216 ASP Chi-restraints excluded: chain 0 residue 308 LEU Chi-restraints excluded: chain 2 residue 180 SER Chi-restraints excluded: chain 2 residue 198 THR Chi-restraints excluded: chain 2 residue 225 ASN Chi-restraints excluded: chain 2 residue 227 SER Chi-restraints excluded: chain 3 residue 194 GLU Chi-restraints excluded: chain 3 residue 257 THR Chi-restraints excluded: chain 3 residue 291 ASP Chi-restraints excluded: chain 3 residue 304 LEU Chi-restraints excluded: chain 4 residue 257 THR Chi-restraints excluded: chain 4 residue 266 SER Chi-restraints excluded: chain 5 residue 198 THR Chi-restraints excluded: chain 5 residue 216 ASP Chi-restraints excluded: chain 5 residue 229 SER Chi-restraints excluded: chain 6 residue 260 GLU Chi-restraints excluded: chain 7 residue 180 SER Chi-restraints excluded: chain 7 residue 198 THR Chi-restraints excluded: chain 7 residue 327 LEU Chi-restraints excluded: chain 8 residue 230 VAL Chi-restraints excluded: chain 8 residue 266 SER Chi-restraints excluded: chain 8 residue 340 SER Chi-restraints excluded: chain 9 residue 180 SER Chi-restraints excluded: chain 9 residue 237 PHE Chi-restraints excluded: chain 9 residue 257 THR Chi-restraints excluded: chain 9 residue 317 ASP Chi-restraints excluded: chain 9 residue 327 LEU Chi-restraints excluded: chain a residue 198 THR Chi-restraints excluded: chain a residue 219 HIS Chi-restraints excluded: chain a residue 257 THR Chi-restraints excluded: chain b residue 211 ARG Chi-restraints excluded: chain b residue 216 ASP Chi-restraints excluded: chain b residue 257 THR Chi-restraints excluded: chain c residue 230 VAL Chi-restraints excluded: chain d residue 216 ASP Chi-restraints excluded: chain d residue 327 LEU Chi-restraints excluded: chain e residue 198 THR Chi-restraints excluded: chain e residue 203 LYS Chi-restraints excluded: chain f residue 211 ARG Chi-restraints excluded: chain f residue 230 VAL Chi-restraints excluded: chain f residue 257 THR Chi-restraints excluded: chain f residue 336 GLU Chi-restraints excluded: chain g residue 179 GLU Chi-restraints excluded: chain g residue 198 THR Chi-restraints excluded: chain g residue 216 ASP Chi-restraints excluded: chain g residue 317 ASP Chi-restraints excluded: chain h residue 198 THR Chi-restraints excluded: chain h residue 216 ASP Chi-restraints excluded: chain i residue 180 SER Chi-restraints excluded: chain i residue 183 VAL Chi-restraints excluded: chain j residue 163 ARG Chi-restraints excluded: chain j residue 180 SER Chi-restraints excluded: chain j residue 198 THR Chi-restraints excluded: chain j residue 216 ASP Chi-restraints excluded: chain j residue 237 PHE Chi-restraints excluded: chain j residue 303 THR Chi-restraints excluded: chain k residue 180 SER Chi-restraints excluded: chain k residue 198 THR Chi-restraints excluded: chain k residue 230 VAL Chi-restraints excluded: chain k residue 237 PHE Chi-restraints excluded: chain l residue 198 THR Chi-restraints excluded: chain l residue 216 ASP Chi-restraints excluded: chain l residue 230 VAL Chi-restraints excluded: chain m residue 198 THR Chi-restraints excluded: chain m residue 231 GLU Chi-restraints excluded: chain m residue 237 PHE Chi-restraints excluded: chain m residue 327 LEU Chi-restraints excluded: chain n residue 198 THR Chi-restraints excluded: chain n residue 224 ASP Chi-restraints excluded: chain n residue 237 PHE Chi-restraints excluded: chain n residue 303 THR Chi-restraints excluded: chain o residue 317 ASP Chi-restraints excluded: chain o residue 323 SER Chi-restraints excluded: chain p residue 216 ASP Chi-restraints excluded: chain r residue 218 MET Chi-restraints excluded: chain r residue 328 MET Chi-restraints excluded: chain t residue 180 SER Chi-restraints excluded: chain t residue 243 SER Chi-restraints excluded: chain t residue 246 SER Chi-restraints excluded: chain u residue 180 SER Chi-restraints excluded: chain u residue 216 ASP Chi-restraints excluded: chain u residue 308 LEU Chi-restraints excluded: chain u residue 335 GLU Chi-restraints excluded: chain v residue 203 LYS Chi-restraints excluded: chain v residue 291 ASP Chi-restraints excluded: chain v residue 335 GLU Chi-restraints excluded: chain w residue 230 VAL Chi-restraints excluded: chain w residue 257 THR Chi-restraints excluded: chain w residue 304 LEU Chi-restraints excluded: chain x residue 216 ASP Chi-restraints excluded: chain x residue 229 SER Chi-restraints excluded: chain x residue 230 VAL Chi-restraints excluded: chain x residue 281 GLU Chi-restraints excluded: chain x residue 317 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1080 random chunks: chunk 966 optimal weight: 5.9990 chunk 636 optimal weight: 3.9990 chunk 1025 optimal weight: 3.9990 chunk 626 optimal weight: 10.0000 chunk 486 optimal weight: 9.9990 chunk 713 optimal weight: 0.9990 chunk 1075 optimal weight: 10.0000 chunk 990 optimal weight: 20.0000 chunk 856 optimal weight: 7.9990 chunk 88 optimal weight: 0.8980 chunk 661 optimal weight: 10.0000 overall best weight: 3.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 318 GLN Y 222 GLN 6 318 GLN d 292 GLN d 318 GLN ** e 259 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 251 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 251 GLN ** q 251 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 251 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7314 moved from start: 1.0195 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.067 91200 Z= 0.236 Angle : 0.611 9.278 123060 Z= 0.310 Chirality : 0.037 0.255 13500 Planarity : 0.005 0.076 16020 Dihedral : 4.298 17.734 12240 Min Nonbonded Distance : 2.161 Molprobity Statistics. All-atom Clashscore : 6.91 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.71 % Favored : 98.29 % Rotamer: Outliers : 2.19 % Allowed : 18.70 % Favored : 79.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.66 (0.08), residues: 10860 helix: 1.03 (0.06), residues: 6960 sheet: None (None), residues: 0 loop : -0.53 (0.09), residues: 3900 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP x 184 HIS 0.003 0.001 HIS 8 219 PHE 0.019 0.002 PHE h 241 TYR 0.017 0.002 TYR Z 268 ARG 0.008 0.001 ARG I 211 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21720 Ramachandran restraints generated. 10860 Oldfield, 0 Emsley, 10860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21720 Ramachandran restraints generated. 10860 Oldfield, 0 Emsley, 10860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1509 residues out of total 9660 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 212 poor density : 1297 time to evaluate : 7.959 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 218 MET cc_start: 0.6599 (tpt) cc_final: 0.5864 (tpt) REVERT: A 218 MET cc_start: 0.6497 (tpt) cc_final: 0.5951 (tpt) REVERT: B 182 GLU cc_start: 0.7803 (tp30) cc_final: 0.7503 (mp0) REVERT: B 225 ASN cc_start: 0.6621 (t0) cc_final: 0.6335 (t0) REVERT: B 263 GLU cc_start: 0.7046 (OUTLIER) cc_final: 0.6276 (tt0) REVERT: C 161 ARG cc_start: 0.7421 (ttt-90) cc_final: 0.7073 (tmt-80) REVERT: D 218 MET cc_start: 0.6208 (tpt) cc_final: 0.5952 (tpt) REVERT: D 256 LYS cc_start: 0.8210 (ttpt) cc_final: 0.7855 (mmtm) REVERT: E 161 ARG cc_start: 0.6357 (ttp-170) cc_final: 0.5505 (tpp-160) REVERT: E 203 LYS cc_start: 0.8111 (OUTLIER) cc_final: 0.7577 (mppt) REVERT: E 329 LYS cc_start: 0.7095 (ttpp) cc_final: 0.6872 (tttt) REVERT: G 186 GLU cc_start: 0.7186 (mm-30) cc_final: 0.6944 (tp30) REVERT: G 191 ILE cc_start: 0.7796 (OUTLIER) cc_final: 0.7315 (mt) REVERT: G 218 MET cc_start: 0.6333 (tpt) cc_final: 0.6105 (tpt) REVERT: G 256 LYS cc_start: 0.8284 (tptp) cc_final: 0.7987 (ttpt) REVERT: G 307 MET cc_start: 0.6196 (mmm) cc_final: 0.5807 (mmm) REVERT: H 218 MET cc_start: 0.6740 (tpt) cc_final: 0.5791 (tpt) REVERT: H 256 LYS cc_start: 0.8191 (tptp) cc_final: 0.7883 (ttpt) REVERT: I 218 MET cc_start: 0.6947 (tpt) cc_final: 0.6263 (tpt) REVERT: I 256 LYS cc_start: 0.8305 (tptp) cc_final: 0.8019 (ttmt) REVERT: I 308 LEU cc_start: 0.7620 (OUTLIER) cc_final: 0.6988 (tt) REVERT: J 218 MET cc_start: 0.6285 (tpt) cc_final: 0.5764 (tpt) REVERT: J 243 SER cc_start: 0.7019 (m) cc_final: 0.6761 (p) REVERT: J 308 LEU cc_start: 0.7424 (OUTLIER) cc_final: 0.6926 (tt) REVERT: K 182 GLU cc_start: 0.7834 (tp30) cc_final: 0.7605 (mp0) REVERT: K 224 ASP cc_start: 0.7613 (m-30) cc_final: 0.7337 (m-30) REVERT: K 307 MET cc_start: 0.6238 (tpt) cc_final: 0.5889 (tpt) REVERT: K 308 LEU cc_start: 0.7643 (OUTLIER) cc_final: 0.7389 (tt) REVERT: K 327 LEU cc_start: 0.7819 (OUTLIER) cc_final: 0.7526 (mt) REVERT: L 256 LYS cc_start: 0.7093 (mmtt) cc_final: 0.6842 (mmtm) REVERT: L 327 LEU cc_start: 0.7809 (OUTLIER) cc_final: 0.7256 (mp) REVERT: M 256 LYS cc_start: 0.8022 (mtmt) cc_final: 0.7698 (tptt) REVERT: M 327 LEU cc_start: 0.7918 (OUTLIER) cc_final: 0.7369 (mp) REVERT: N 186 GLU cc_start: 0.6340 (mt-10) cc_final: 0.6056 (mt-10) REVERT: N 218 MET cc_start: 0.6498 (tpt) cc_final: 0.5987 (tpt) REVERT: N 227 SER cc_start: 0.6227 (m) cc_final: 0.6006 (t) REVERT: N 256 LYS cc_start: 0.8206 (tptp) cc_final: 0.7971 (ttpt) REVERT: N 305 ASN cc_start: 0.5651 (p0) cc_final: 0.5448 (p0) REVERT: O 327 LEU cc_start: 0.7814 (OUTLIER) cc_final: 0.7598 (mt) REVERT: P 191 ILE cc_start: 0.7631 (OUTLIER) cc_final: 0.7342 (mt) REVERT: P 225 ASN cc_start: 0.6667 (t0) cc_final: 0.6329 (m-40) REVERT: P 307 MET cc_start: 0.6711 (mmm) cc_final: 0.6079 (mmm) REVERT: Q 218 MET cc_start: 0.6614 (tpt) cc_final: 0.5872 (tpt) REVERT: R 218 MET cc_start: 0.6509 (tpt) cc_final: 0.6308 (tpt) REVERT: R 256 LYS cc_start: 0.8173 (tptp) cc_final: 0.7845 (ttmt) REVERT: R 305 ASN cc_start: 0.5312 (t0) cc_final: 0.4344 (m-40) REVERT: S 186 GLU cc_start: 0.6753 (OUTLIER) cc_final: 0.6417 (mt-10) REVERT: T 218 MET cc_start: 0.6576 (tpt) cc_final: 0.5839 (tpt) REVERT: T 256 LYS cc_start: 0.8076 (tptp) cc_final: 0.7720 (ttmt) REVERT: T 308 LEU cc_start: 0.7514 (OUTLIER) cc_final: 0.6953 (tt) REVERT: T 329 LYS cc_start: 0.7801 (tptm) cc_final: 0.7575 (ttpp) REVERT: U 218 MET cc_start: 0.6263 (mmp) cc_final: 0.5602 (tpt) REVERT: V 256 LYS cc_start: 0.8080 (ttpt) cc_final: 0.7602 (ttpt) REVERT: V 329 LYS cc_start: 0.8163 (tttt) cc_final: 0.7858 (ttpp) REVERT: W 182 GLU cc_start: 0.7332 (mm-30) cc_final: 0.7095 (mp0) REVERT: W 186 GLU cc_start: 0.7277 (mm-30) cc_final: 0.7013 (tt0) REVERT: W 191 ILE cc_start: 0.8010 (OUTLIER) cc_final: 0.7392 (mt) REVERT: X 218 MET cc_start: 0.6767 (tpt) cc_final: 0.6342 (tpt) REVERT: X 256 LYS cc_start: 0.8431 (tptp) cc_final: 0.7910 (ttpt) REVERT: Y 191 ILE cc_start: 0.7786 (OUTLIER) cc_final: 0.7295 (mt) REVERT: Z 218 MET cc_start: 0.6338 (tpt) cc_final: 0.5909 (tpt) REVERT: Z 256 LYS cc_start: 0.8331 (tptp) cc_final: 0.7843 (ttpt) REVERT: 0 161 ARG cc_start: 0.5699 (ttp-170) cc_final: 0.5118 (tpp-160) REVERT: 0 218 MET cc_start: 0.6584 (mmt) cc_final: 0.6134 (tpt) REVERT: 0 232 GLU cc_start: 0.7638 (mp0) cc_final: 0.7416 (mp0) REVERT: 0 256 LYS cc_start: 0.8229 (tptp) cc_final: 0.7832 (ttmt) REVERT: 0 305 ASN cc_start: 0.5089 (t0) cc_final: 0.4394 (t0) REVERT: 0 308 LEU cc_start: 0.7574 (OUTLIER) cc_final: 0.7015 (tt) REVERT: 2 256 LYS cc_start: 0.8106 (tptp) cc_final: 0.7387 (mmtm) REVERT: 3 194 GLU cc_start: 0.6452 (OUTLIER) cc_final: 0.6116 (mp0) REVERT: 3 218 MET cc_start: 0.6550 (tpt) cc_final: 0.6177 (tpt) REVERT: 3 256 LYS cc_start: 0.8145 (tptp) cc_final: 0.7834 (mmtm) REVERT: 3 329 LYS cc_start: 0.7988 (tttt) cc_final: 0.7735 (ttpp) REVERT: 4 224 ASP cc_start: 0.6969 (m-30) cc_final: 0.6628 (t0) REVERT: 4 256 LYS cc_start: 0.8402 (mtpt) cc_final: 0.7673 (mmtm) REVERT: 4 307 MET cc_start: 0.6509 (tpt) cc_final: 0.6090 (tpt) REVERT: 5 218 MET cc_start: 0.6806 (tpt) cc_final: 0.6238 (tpt) REVERT: 5 222 GLN cc_start: 0.6188 (tt0) cc_final: 0.5758 (tp-100) REVERT: 6 260 GLU cc_start: 0.6482 (OUTLIER) cc_final: 0.5556 (pt0) REVERT: 6 307 MET cc_start: 0.6187 (tpt) cc_final: 0.5719 (tpt) REVERT: 7 218 MET cc_start: 0.6489 (tpt) cc_final: 0.6219 (tpt) REVERT: 8 161 ARG cc_start: 0.7051 (tmt-80) cc_final: 0.6743 (tmt-80) REVERT: 8 307 MET cc_start: 0.6316 (tpt) cc_final: 0.6013 (tpt) REVERT: 9 283 ARG cc_start: 0.6572 (mtt180) cc_final: 0.6260 (ttm-80) REVERT: a 161 ARG cc_start: 0.6908 (tmt-80) cc_final: 0.6629 (tmt-80) REVERT: a 329 LYS cc_start: 0.7303 (ttmt) cc_final: 0.7050 (ttpp) REVERT: b 211 ARG cc_start: 0.6430 (OUTLIER) cc_final: 0.5948 (ptp-170) REVERT: b 256 LYS cc_start: 0.8226 (mtmt) cc_final: 0.7656 (mttm) REVERT: c 218 MET cc_start: 0.6730 (tpt) cc_final: 0.6060 (tpt) REVERT: c 251 GLN cc_start: 0.7971 (tt0) cc_final: 0.7628 (mt0) REVERT: c 287 ARG cc_start: 0.6582 (ttm-80) cc_final: 0.6279 (ttt180) REVERT: d 218 MET cc_start: 0.6545 (tpt) cc_final: 0.5993 (tpt) REVERT: d 256 LYS cc_start: 0.8355 (tptp) cc_final: 0.7884 (ttpt) REVERT: e 161 ARG cc_start: 0.7001 (tmt-80) cc_final: 0.6499 (tmt-80) REVERT: e 203 LYS cc_start: 0.8018 (OUTLIER) cc_final: 0.7703 (mptt) REVERT: f 190 GLU cc_start: 0.7553 (tt0) cc_final: 0.7310 (tt0) REVERT: f 211 ARG cc_start: 0.6584 (OUTLIER) cc_final: 0.6086 (ptt180) REVERT: f 218 MET cc_start: 0.6142 (tpt) cc_final: 0.5703 (tpt) REVERT: f 256 LYS cc_start: 0.8119 (mtmt) cc_final: 0.7770 (tptt) REVERT: g 179 GLU cc_start: 0.7162 (OUTLIER) cc_final: 0.6817 (pt0) REVERT: g 218 MET cc_start: 0.6571 (tpt) cc_final: 0.5842 (tpt) REVERT: g 251 GLN cc_start: 0.7977 (mt0) cc_final: 0.7744 (mt0) REVERT: g 256 LYS cc_start: 0.8214 (ttpt) cc_final: 0.7872 (tptt) REVERT: h 160 MET cc_start: 0.7050 (OUTLIER) cc_final: 0.6707 (tpp) REVERT: h 163 ARG cc_start: 0.6792 (OUTLIER) cc_final: 0.6533 (ptt-90) REVERT: i 182 GLU cc_start: 0.8030 (tp30) cc_final: 0.7768 (mp0) REVERT: i 256 LYS cc_start: 0.6383 (mmtm) cc_final: 0.6046 (mmtm) REVERT: j 163 ARG cc_start: 0.6914 (OUTLIER) cc_final: 0.6560 (mtm180) REVERT: j 218 MET cc_start: 0.6565 (tpt) cc_final: 0.5980 (tpt) REVERT: k 218 MET cc_start: 0.6488 (tpt) cc_final: 0.5780 (tpt) REVERT: k 224 ASP cc_start: 0.6610 (m-30) cc_final: 0.6044 (t0) REVERT: k 307 MET cc_start: 0.6358 (tpt) cc_final: 0.6133 (tpt) REVERT: m 161 ARG cc_start: 0.6841 (tmt-80) cc_final: 0.6601 (tmt-80) REVERT: m 224 ASP cc_start: 0.6999 (m-30) cc_final: 0.6435 (t0) REVERT: m 256 LYS cc_start: 0.8032 (ptmm) cc_final: 0.7752 (tptt) REVERT: n 218 MET cc_start: 0.7265 (tpp) cc_final: 0.6868 (ttm) REVERT: o 323 SER cc_start: 0.7085 (OUTLIER) cc_final: 0.6604 (m) REVERT: o 329 LYS cc_start: 0.7782 (tptt) cc_final: 0.7313 (pttt) REVERT: q 218 MET cc_start: 0.6436 (mmm) cc_final: 0.6048 (tpt) REVERT: r 218 MET cc_start: 0.5615 (tpt) cc_final: 0.5284 (tpt) REVERT: r 256 LYS cc_start: 0.8202 (tptp) cc_final: 0.7726 (ttpt) REVERT: r 287 ARG cc_start: 0.6966 (ttm170) cc_final: 0.6765 (ttm170) REVERT: r 329 LYS cc_start: 0.7989 (tptm) cc_final: 0.7319 (pttt) REVERT: s 182 GLU cc_start: 0.7344 (mp0) cc_final: 0.7051 (mp0) REVERT: s 218 MET cc_start: 0.6508 (mmm) cc_final: 0.6131 (tpt) REVERT: s 222 GLN cc_start: 0.6112 (mt0) cc_final: 0.5867 (mt0) REVERT: t 218 MET cc_start: 0.6711 (tpt) cc_final: 0.6145 (tpt) REVERT: t 251 GLN cc_start: 0.7651 (mt0) cc_final: 0.7429 (mt0) REVERT: t 256 LYS cc_start: 0.8343 (tptp) cc_final: 0.7733 (ttpt) REVERT: u 161 ARG cc_start: 0.5731 (ttp-170) cc_final: 0.5314 (tpp-160) REVERT: u 186 GLU cc_start: 0.7241 (pp20) cc_final: 0.7024 (tt0) REVERT: u 218 MET cc_start: 0.6392 (tpt) cc_final: 0.5759 (tpt) REVERT: u 256 LYS cc_start: 0.8295 (tptp) cc_final: 0.7995 (ttmt) REVERT: u 305 ASN cc_start: 0.5508 (t0) cc_final: 0.4837 (t0) REVERT: u 308 LEU cc_start: 0.7550 (OUTLIER) cc_final: 0.6955 (tt) REVERT: u 335 GLU cc_start: 0.5645 (OUTLIER) cc_final: 0.5282 (mt-10) REVERT: v 203 LYS cc_start: 0.8230 (OUTLIER) cc_final: 0.7619 (mppt) REVERT: v 256 LYS cc_start: 0.8024 (ttpt) cc_final: 0.7749 (ttpt) REVERT: w 256 LYS cc_start: 0.7966 (mtmt) cc_final: 0.7435 (mmtm) REVERT: w 287 ARG cc_start: 0.7042 (ttp80) cc_final: 0.6661 (ttm170) REVERT: w 329 LYS cc_start: 0.8013 (tttt) cc_final: 0.7790 (ttpp) outliers start: 212 outliers final: 164 residues processed: 1430 average time/residue: 0.8866 time to fit residues: 2106.9321 Evaluate side-chains 1419 residues out of total 9660 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 193 poor density : 1226 time to evaluate : 8.235 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 266 SER Chi-restraints excluded: chain A residue 198 THR Chi-restraints excluded: chain B residue 180 SER Chi-restraints excluded: chain B residue 183 VAL Chi-restraints excluded: chain B residue 263 GLU Chi-restraints excluded: chain B residue 327 LEU Chi-restraints excluded: chain C residue 167 VAL Chi-restraints excluded: chain C residue 230 VAL Chi-restraints excluded: chain C residue 257 THR Chi-restraints excluded: chain C residue 266 SER Chi-restraints excluded: chain C residue 327 LEU Chi-restraints excluded: chain D residue 230 VAL Chi-restraints excluded: chain E residue 198 THR Chi-restraints excluded: chain E residue 203 LYS Chi-restraints excluded: chain F residue 257 THR Chi-restraints excluded: chain F residue 317 ASP Chi-restraints excluded: chain F residue 327 LEU Chi-restraints excluded: chain G residue 191 ILE Chi-restraints excluded: chain G residue 317 ASP Chi-restraints excluded: chain H residue 180 SER Chi-restraints excluded: chain H residue 328 MET Chi-restraints excluded: chain I residue 198 THR Chi-restraints excluded: chain I residue 215 LEU Chi-restraints excluded: chain I residue 216 ASP Chi-restraints excluded: chain I residue 225 ASN Chi-restraints excluded: chain I residue 308 LEU Chi-restraints excluded: chain J residue 163 ARG Chi-restraints excluded: chain J residue 198 THR Chi-restraints excluded: chain J residue 308 LEU Chi-restraints excluded: chain J residue 327 LEU Chi-restraints excluded: chain K residue 180 SER Chi-restraints excluded: chain K residue 266 SER Chi-restraints excluded: chain K residue 308 LEU Chi-restraints excluded: chain K residue 327 LEU Chi-restraints excluded: chain L residue 257 THR Chi-restraints excluded: chain L residue 327 LEU Chi-restraints excluded: chain L residue 340 SER Chi-restraints excluded: chain M residue 230 VAL Chi-restraints excluded: chain M residue 257 THR Chi-restraints excluded: chain M residue 327 LEU Chi-restraints excluded: chain N residue 216 ASP Chi-restraints excluded: chain O residue 216 ASP Chi-restraints excluded: chain O residue 257 THR Chi-restraints excluded: chain O residue 291 ASP Chi-restraints excluded: chain O residue 317 ASP Chi-restraints excluded: chain O residue 327 LEU Chi-restraints excluded: chain P residue 191 ILE Chi-restraints excluded: chain P residue 230 VAL Chi-restraints excluded: chain P residue 266 SER Chi-restraints excluded: chain P residue 317 ASP Chi-restraints excluded: chain Q residue 180 SER Chi-restraints excluded: chain Q residue 216 ASP Chi-restraints excluded: chain Q residue 237 PHE Chi-restraints excluded: chain Q residue 317 ASP Chi-restraints excluded: chain R residue 180 SER Chi-restraints excluded: chain R residue 216 ASP Chi-restraints excluded: chain R residue 225 ASN Chi-restraints excluded: chain S residue 186 GLU Chi-restraints excluded: chain T residue 180 SER Chi-restraints excluded: chain T residue 308 LEU Chi-restraints excluded: chain T residue 317 ASP Chi-restraints excluded: chain U residue 198 THR Chi-restraints excluded: chain U residue 317 ASP Chi-restraints excluded: chain V residue 230 VAL Chi-restraints excluded: chain V residue 257 THR Chi-restraints excluded: chain V residue 317 ASP Chi-restraints excluded: chain V residue 328 MET Chi-restraints excluded: chain W residue 191 ILE Chi-restraints excluded: chain W residue 227 SER Chi-restraints excluded: chain W residue 317 ASP Chi-restraints excluded: chain X residue 180 SER Chi-restraints excluded: chain X residue 237 PHE Chi-restraints excluded: chain Y residue 191 ILE Chi-restraints excluded: chain Y residue 198 THR Chi-restraints excluded: chain Z residue 180 SER Chi-restraints excluded: chain Z residue 194 GLU Chi-restraints excluded: chain Z residue 246 SER Chi-restraints excluded: chain Z residue 317 ASP Chi-restraints excluded: chain Z residue 328 MET Chi-restraints excluded: chain 0 residue 198 THR Chi-restraints excluded: chain 0 residue 216 ASP Chi-restraints excluded: chain 0 residue 308 LEU Chi-restraints excluded: chain 2 residue 180 SER Chi-restraints excluded: chain 2 residue 198 THR Chi-restraints excluded: chain 2 residue 225 ASN Chi-restraints excluded: chain 2 residue 227 SER Chi-restraints excluded: chain 3 residue 194 GLU Chi-restraints excluded: chain 3 residue 257 THR Chi-restraints excluded: chain 3 residue 291 ASP Chi-restraints excluded: chain 3 residue 304 LEU Chi-restraints excluded: chain 3 residue 317 ASP Chi-restraints excluded: chain 4 residue 257 THR Chi-restraints excluded: chain 4 residue 266 SER Chi-restraints excluded: chain 4 residue 327 LEU Chi-restraints excluded: chain 5 residue 198 THR Chi-restraints excluded: chain 5 residue 216 ASP Chi-restraints excluded: chain 5 residue 229 SER Chi-restraints excluded: chain 6 residue 260 GLU Chi-restraints excluded: chain 7 residue 198 THR Chi-restraints excluded: chain 7 residue 327 LEU Chi-restraints excluded: chain 8 residue 230 VAL Chi-restraints excluded: chain 8 residue 266 SER Chi-restraints excluded: chain 8 residue 340 SER Chi-restraints excluded: chain 9 residue 180 SER Chi-restraints excluded: chain 9 residue 237 PHE Chi-restraints excluded: chain 9 residue 257 THR Chi-restraints excluded: chain 9 residue 317 ASP Chi-restraints excluded: chain 9 residue 327 LEU Chi-restraints excluded: chain a residue 198 THR Chi-restraints excluded: chain a residue 216 ASP Chi-restraints excluded: chain a residue 219 HIS Chi-restraints excluded: chain a residue 257 THR Chi-restraints excluded: chain a residue 317 ASP Chi-restraints excluded: chain b residue 211 ARG Chi-restraints excluded: chain b residue 216 ASP Chi-restraints excluded: chain b residue 257 THR Chi-restraints excluded: chain b residue 266 SER Chi-restraints excluded: chain c residue 216 ASP Chi-restraints excluded: chain c residue 230 VAL Chi-restraints excluded: chain d residue 216 ASP Chi-restraints excluded: chain d residue 327 LEU Chi-restraints excluded: chain e residue 198 THR Chi-restraints excluded: chain e residue 203 LYS Chi-restraints excluded: chain e residue 219 HIS Chi-restraints excluded: chain f residue 211 ARG Chi-restraints excluded: chain f residue 230 VAL Chi-restraints excluded: chain f residue 257 THR Chi-restraints excluded: chain f residue 327 LEU Chi-restraints excluded: chain f residue 336 GLU Chi-restraints excluded: chain g residue 179 GLU Chi-restraints excluded: chain g residue 198 THR Chi-restraints excluded: chain g residue 216 ASP Chi-restraints excluded: chain g residue 266 SER Chi-restraints excluded: chain g residue 317 ASP Chi-restraints excluded: chain h residue 160 MET Chi-restraints excluded: chain h residue 163 ARG Chi-restraints excluded: chain h residue 198 THR Chi-restraints excluded: chain h residue 216 ASP Chi-restraints excluded: chain i residue 180 SER Chi-restraints excluded: chain i residue 183 VAL Chi-restraints excluded: chain i residue 198 THR Chi-restraints excluded: chain j residue 163 ARG Chi-restraints excluded: chain j residue 180 SER Chi-restraints excluded: chain j residue 198 THR Chi-restraints excluded: chain j residue 216 ASP Chi-restraints excluded: chain j residue 237 PHE Chi-restraints excluded: chain j residue 303 THR Chi-restraints excluded: chain k residue 180 SER Chi-restraints excluded: chain k residue 198 THR Chi-restraints excluded: chain k residue 230 VAL Chi-restraints excluded: chain k residue 237 PHE Chi-restraints excluded: chain l residue 180 SER Chi-restraints excluded: chain l residue 216 ASP Chi-restraints excluded: chain l residue 224 ASP Chi-restraints excluded: chain l residue 230 VAL Chi-restraints excluded: chain m residue 160 MET Chi-restraints excluded: chain m residue 198 THR Chi-restraints excluded: chain m residue 231 GLU Chi-restraints excluded: chain m residue 237 PHE Chi-restraints excluded: chain m residue 327 LEU Chi-restraints excluded: chain n residue 180 SER Chi-restraints excluded: chain n residue 198 THR Chi-restraints excluded: chain n residue 216 ASP Chi-restraints excluded: chain n residue 224 ASP Chi-restraints excluded: chain n residue 237 PHE Chi-restraints excluded: chain n residue 303 THR Chi-restraints excluded: chain o residue 317 ASP Chi-restraints excluded: chain o residue 323 SER Chi-restraints excluded: chain p residue 216 ASP Chi-restraints excluded: chain r residue 317 ASP Chi-restraints excluded: chain r residue 328 MET Chi-restraints excluded: chain s residue 239 GLN Chi-restraints excluded: chain s residue 266 SER Chi-restraints excluded: chain t residue 180 SER Chi-restraints excluded: chain t residue 243 SER Chi-restraints excluded: chain t residue 246 SER Chi-restraints excluded: chain u residue 180 SER Chi-restraints excluded: chain u residue 216 ASP Chi-restraints excluded: chain u residue 308 LEU Chi-restraints excluded: chain u residue 335 GLU Chi-restraints excluded: chain v residue 203 LYS Chi-restraints excluded: chain v residue 291 ASP Chi-restraints excluded: chain v residue 316 LYS Chi-restraints excluded: chain w residue 216 ASP Chi-restraints excluded: chain w residue 230 VAL Chi-restraints excluded: chain w residue 257 THR Chi-restraints excluded: chain w residue 304 LEU Chi-restraints excluded: chain w residue 317 ASP Chi-restraints excluded: chain x residue 216 ASP Chi-restraints excluded: chain x residue 229 SER Chi-restraints excluded: chain x residue 230 VAL Chi-restraints excluded: chain x residue 281 GLU Chi-restraints excluded: chain x residue 317 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1080 random chunks: chunk 525 optimal weight: 6.9990 chunk 680 optimal weight: 8.9990 chunk 912 optimal weight: 0.0770 chunk 262 optimal weight: 20.0000 chunk 790 optimal weight: 0.8980 chunk 126 optimal weight: 10.0000 chunk 238 optimal weight: 9.9990 chunk 858 optimal weight: 5.9990 chunk 359 optimal weight: 3.9990 chunk 881 optimal weight: 8.9990 chunk 108 optimal weight: 0.8980 overall best weight: 2.3742 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 318 GLN 2 292 GLN d 292 GLN ** e 259 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 251 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 251 GLN ** q 251 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 251 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 251 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4027 r_free = 0.4027 target = 0.160346 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3789 r_free = 0.3789 target = 0.140790 restraints weight = 161242.611| |-----------------------------------------------------------------------------| r_work (start): 0.3786 rms_B_bonded: 2.17 r_work: 0.3659 rms_B_bonded: 3.33 restraints_weight: 0.5000 r_work (final): 0.3659 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7374 moved from start: 1.0360 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 91200 Z= 0.191 Angle : 0.561 9.930 123060 Z= 0.288 Chirality : 0.036 0.189 13500 Planarity : 0.004 0.066 16020 Dihedral : 4.238 17.670 12240 Min Nonbonded Distance : 2.138 Molprobity Statistics. All-atom Clashscore : 6.95 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.70 % Favored : 98.30 % Rotamer: Outliers : 2.19 % Allowed : 18.87 % Favored : 78.93 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.75 (0.08), residues: 10860 helix: 1.11 (0.06), residues: 6960 sheet: None (None), residues: 0 loop : -0.53 (0.09), residues: 3900 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP F 184 HIS 0.002 0.000 HIS F 219 PHE 0.017 0.002 PHE h 241 TYR 0.015 0.001 TYR Q 254 ARG 0.007 0.000 ARG I 211 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 34041.27 seconds wall clock time: 586 minutes 15.75 seconds (35175.75 seconds total)