Starting phenix.real_space_refine on Sun Sep 13 11:07:16 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, restraint, /net/cci-nas-00/data/ceres_data/6vlr_21232/09_2026/6vlr_21232.cif Found real_map, /net/cci-nas-00/data/ceres_data/6vlr_21232/09_2026/6vlr_21232.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.42 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-nas-00/data/ceres_data/6vlr_21232/09_2026/6vlr_21232.cif" } default_model = "/net/cci-nas-00/data/ceres_data/6vlr_21232/09_2026/6vlr_21232.cif" restraint_files = "/net/cci-nas-00/data/ceres_data/6vlr_21232/09_2026/6vlr_21232.cif" default_restraint = "/net/cci-nas-00/data/ceres_data/6vlr_21232/09_2026/6vlr_21232.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/6vlr_21232/09_2026/6vlr_21232.map" default_real_map = "/net/cci-nas-00/data/ceres_data/6vlr_21232/09_2026/6vlr_21232.map" } resolution = 4.42 write_initial_geo_file = False refinement { macro_cycles = 10 } 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= 0.006 sd= 0.139 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 125 5.16 5 C 13656 2.51 5 N 3630 2.21 5 O 4357 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 73 residue(s): 0.18s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-2.2.1-6174/lib/python3.11/site-packages/chem_data/mon_lib" Total number of atoms: 21768 Number of models: 1 Model: "" Number of chains: 37 Chain: "A" Number of atoms: 3393 Number of conformers: 1 Conformer: "" Number of residues, atoms: 430, 3393 Classifications: {'peptide': 430} Link IDs: {'PTRANS': 22, 'TRANS': 407} Chain breaks: 5 Chain: "B" Number of atoms: 1014 Number of conformers: 1 Conformer: "" Number of residues, atoms: 128, 1014 Classifications: {'peptide': 128} Link IDs: {'PTRANS': 1, 'TRANS': 126} Chain breaks: 1 Chain: "H" Number of atoms: 3393 Number of conformers: 1 Conformer: "" Number of residues, atoms: 430, 3393 Classifications: {'peptide': 430} Link IDs: {'PTRANS': 22, 'TRANS': 407} Chain breaks: 5 Chain: "J" Number of atoms: 971 Number of conformers: 1 Conformer: "" Number of residues, atoms: 122, 971 Classifications: {'peptide': 122} Link IDs: {'PTRANS': 1, 'TRANS': 120} Chain breaks: 1 Chain: "G" Number of atoms: 3393 Number of conformers: 1 Conformer: "" Number of residues, atoms: 430, 3393 Classifications: {'peptide': 430} Link IDs: {'PTRANS': 22, 'TRANS': 407} Chain breaks: 5 Chain: "I" Number of atoms: 971 Number of conformers: 1 Conformer: "" Number of residues, atoms: 122, 971 Classifications: {'peptide': 122} Link IDs: {'PTRANS': 1, 'TRANS': 120} Chain breaks: 1 Chain: "C" Number of atoms: 1047 Number of conformers: 1 Conformer: "" Number of residues, atoms: 132, 1047 Classifications: {'peptide': 132} Link IDs: {'PTRANS': 5, 'TRANS': 126} Chain: "L" Number of atoms: 811 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 811 Classifications: {'peptide': 106} Link IDs: {'PTRANS': 7, 'TRANS': 98} Chain: "D" Number of atoms: 1047 Number of conformers: 1 Conformer: "" Number of residues, atoms: 132, 1047 Classifications: {'peptide': 132} Link IDs: {'PTRANS': 5, 'TRANS': 126} Chain: "K" Number of atoms: 811 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 811 Classifications: {'peptide': 106} Link IDs: {'PTRANS': 7, 'TRANS': 98} Chain: "E" Number of atoms: 1047 Number of conformers: 1 Conformer: "" Number of residues, atoms: 132, 1047 Classifications: {'peptide': 132} Link IDs: {'PTRANS': 5, 'TRANS': 126} Chain: "M" Number of atoms: 811 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 811 Classifications: {'peptide': 106} Link IDs: {'PTRANS': 7, 'TRANS': 98} Chain: "F" Number of atoms: 978 Number of conformers: 1 Conformer: "" Number of residues, atoms: 123, 978 Classifications: {'peptide': 123} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 116} Chain: "N" Number of atoms: 871 Number of conformers: 1 Conformer: "" Number of residues, atoms: 112, 871 Classifications: {'peptide': 112} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 7, 'TRANS': 102} Chain: "O" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 2 Chain: "P" Number of atoms: 29 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 29 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "Q" Number of atoms: 61 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 61 Unusual residues: {'BMA': 1, 'MAN': 2, 'NAG': 2} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen chiralities: 5 Chain: "R" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 2 Chain: "S" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'BMA': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen chiralities: 3 Chain: "T" Number of atoms: 72 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 72 Unusual residues: {'BMA': 1, 'MAN': 3, 'NAG': 2} Classifications: {'undetermined': 6} Link IDs: {None: 5} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen chiralities: 6 Chain: "U" Number of atoms: 61 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 61 Unusual residues: {'BMA': 1, 'MAN': 2, 'NAG': 2} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen chiralities: 5 Chain: "V" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 2 Chain: "W" Number of atoms: 29 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 29 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "X" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 2 Chain: "Y" Number of atoms: 61 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 61 Unusual residues: {'BMA': 1, 'MAN': 2, 'NAG': 2} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen chiralities: 5 Chain: "Z" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'BMA': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen chiralities: 3 Chain: "a" Number of atoms: 72 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 72 Unusual residues: {'BMA': 1, 'MAN': 3, 'NAG': 2} Classifications: {'undetermined': 6} Link IDs: {None: 5} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen chiralities: 6 Chain: "b" Number of atoms: 50 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 50 Unusual residues: {'BMA': 1, 'MAN': 1, 'NAG': 2} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen chiralities: 4 Chain: "c" Number of atoms: 29 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 29 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "d" Number of atoms: 29 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 29 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "e" Number of atoms: 62 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 62 Unusual residues: {'BMA': 1, 'MAN': 2, 'NAG': 2} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen chiralities: 4 Chain: "f" Number of atoms: 72 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 72 Unusual residues: {'BMA': 1, 'MAN': 3, 'NAG': 2} Classifications: {'undetermined': 6} Link IDs: {None: 5} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen chiralities: 6 Chain: "g" Number of atoms: 50 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 50 Unusual residues: {'BMA': 1, 'MAN': 1, 'NAG': 2} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen chiralities: 4 Chain: "A" Number of atoms: 72 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 72 Unusual residues: {'NAG': 5} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen chiralities: 3 Chain: "H" Number of atoms: 115 Number of conformers: 1 Conformer: "" Number of residues, atoms: 8, 115 Unusual residues: {'NAG': 8} Classifications: {'undetermined': 8} Link IDs: {None: 7} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen chiralities: 5 Chain: "G" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 142 Unusual residues: {'NAG': 10} Classifications: {'undetermined': 10} Link IDs: {None: 9} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 16 Unresolved non-hydrogen chiralities: 8 Chain: "I" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Time building chain proxies: 5.50, per 1000 atoms: 0.25 Number of scatterers: 21768 At special positions: 0 Unit cell: (155.25, 156.4, 184, 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 125 16.00 O 4357 8.00 N 3630 7.00 C 13656 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=41, symmetry=0 Simple disulfide: pdb=" SG CYS A 54 " - pdb=" SG CYS A 74 " distance=2.06 Simple disulfide: pdb=" SG CYS A 119 " - pdb=" SG CYS A 205 " distance=2.11 Simple disulfide: pdb=" SG CYS A 126 " - pdb=" SG CYS A 196 " distance=2.04 Simple disulfide: pdb=" SG CYS A 131 " - pdb=" SG CYS A 157 " distance=2.05 Simple disulfide: pdb=" SG CYS A 218 " - pdb=" SG CYS A 247 " distance=2.03 Simple disulfide: pdb=" SG CYS A 228 " - pdb=" SG CYS A 239 " distance=2.04 Simple disulfide: pdb=" SG CYS A 296 " - pdb=" SG CYS A 331 " distance=2.02 Simple disulfide: pdb=" SG CYS A 378 " - pdb=" SG CYS A 445 " distance=2.02 Simple disulfide: pdb=" SG CYS A 385 " - pdb=" SG CYS A 418 " distance=2.03 Simple disulfide: pdb=" SG CYS A 501 " - pdb=" SG CYS B 605 " distance=2.04 Simple disulfide: pdb=" SG CYS B 598 " - pdb=" SG CYS B 604 " distance=2.03 Simple disulfide: pdb=" SG CYS H 54 " - pdb=" SG CYS H 74 " distance=2.10 Simple disulfide: pdb=" SG CYS H 119 " - pdb=" SG CYS H 205 " distance=2.07 Simple disulfide: pdb=" SG CYS H 126 " - pdb=" SG CYS H 196 " distance=2.08 Simple disulfide: pdb=" SG CYS H 131 " - pdb=" SG CYS H 157 " distance=2.05 Simple disulfide: pdb=" SG CYS H 218 " - pdb=" SG CYS H 247 " distance=2.03 Simple disulfide: pdb=" SG CYS H 228 " - pdb=" SG CYS H 239 " distance=2.04 Simple disulfide: pdb=" SG CYS H 296 " - pdb=" SG CYS H 331 " distance=2.03 Simple disulfide: pdb=" SG CYS H 378 " - pdb=" SG CYS H 445 " distance=2.02 Simple disulfide: pdb=" SG CYS H 385 " - pdb=" SG CYS H 418 " distance=2.04 Simple disulfide: pdb=" SG CYS H 501 " - pdb=" SG CYS J 605 " distance=2.05 Simple disulfide: pdb=" SG CYS J 598 " - pdb=" SG CYS J 604 " distance=2.03 Simple disulfide: pdb=" SG CYS G 54 " - pdb=" SG CYS G 74 " distance=2.06 Simple disulfide: pdb=" SG CYS G 119 " - pdb=" SG CYS G 205 " distance=2.08 Simple disulfide: pdb=" SG CYS G 126 " - pdb=" SG CYS G 196 " distance=2.04 Simple disulfide: pdb=" SG CYS G 131 " - pdb=" SG CYS G 157 " distance=2.04 Simple disulfide: pdb=" SG CYS G 218 " - pdb=" SG CYS G 247 " distance=2.03 Simple disulfide: pdb=" SG CYS G 228 " - pdb=" SG CYS G 239 " distance=2.07 Simple disulfide: pdb=" SG CYS G 296 " - pdb=" SG CYS G 331 " distance=2.05 Simple disulfide: pdb=" SG CYS G 378 " - pdb=" SG CYS G 445 " distance=2.09 Simple disulfide: pdb=" SG CYS G 385 " - pdb=" SG CYS G 418 " distance=2.02 Simple disulfide: pdb=" SG CYS G 501 " - pdb=" SG CYS I 605 " distance=2.04 Simple disulfide: pdb=" SG CYS I 598 " - pdb=" SG CYS I 604 " distance=2.03 Simple disulfide: pdb=" SG CYS C 22 " - pdb=" SG CYS C 92 " distance=2.03 Simple disulfide: pdb=" SG CYS L 23 " - pdb=" SG CYS L 88 " distance=2.03 Simple disulfide: pdb=" SG CYS D 22 " - pdb=" SG CYS D 92 " distance=2.04 Simple disulfide: pdb=" SG CYS K 23 " - pdb=" SG CYS K 88 " distance=2.03 Simple disulfide: pdb=" SG CYS E 22 " - pdb=" SG CYS E 92 " distance=2.03 Simple disulfide: pdb=" SG CYS M 23 " - pdb=" SG CYS M 88 " distance=2.02 Simple disulfide: pdb=" SG CYS F 22 " - pdb=" SG CYS F 92 " distance=2.02 Simple disulfide: pdb=" SG CYS N 23 " - pdb=" SG CYS N 88 " distance=2.04 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 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 Links applied ALPHA1-2 " MAN T 4 " - " MAN T 5 " " MAN U 4 " - " MAN U 5 " " MAN a 4 " - " MAN a 5 " " MAN f 4 " - " MAN f 5 " ALPHA1-3 " BMA Q 3 " - " MAN Q 4 " " BMA T 3 " - " MAN T 4 " " BMA U 3 " - " MAN U 4 " " BMA Y 3 " - " MAN Y 4 " " BMA a 3 " - " MAN a 4 " " BMA b 3 " - " MAN b 4 " " BMA e 3 " - " MAN e 4 " " BMA f 3 " - " MAN f 4 " " BMA g 3 " - " MAN g 4 " ALPHA1-6 " BMA Q 3 " - " MAN Q 5 " " BMA T 3 " - " MAN T 6 " " BMA Y 3 " - " MAN Y 5 " " BMA a 3 " - " MAN a 6 " " BMA e 3 " - " MAN e 5 " " BMA f 3 " - " MAN f 6 " BETA1-4 " NAG O 1 " - " NAG O 2 " " NAG P 1 " - " NAG P 2 " " NAG Q 1 " - " NAG Q 2 " " NAG Q 2 " - " BMA Q 3 " " NAG R 1 " - " NAG R 2 " " NAG S 1 " - " NAG S 2 " " NAG S 2 " - " BMA S 3 " " NAG T 1 " - " NAG T 2 " " NAG T 2 " - " BMA T 3 " " NAG U 1 " - " NAG U 2 " " NAG U 2 " - " BMA U 3 " " NAG V 1 " - " NAG V 2 " " NAG W 1 " - " NAG W 2 " " NAG X 1 " - " NAG X 2 " " NAG Y 1 " - " NAG Y 2 " " NAG Y 2 " - " BMA Y 3 " " NAG Z 1 " - " NAG Z 2 " " NAG Z 2 " - " BMA Z 3 " " NAG a 1 " - " NAG a 2 " " NAG a 2 " - " BMA a 3 " " NAG b 1 " - " NAG b 2 " " NAG b 2 " - " BMA b 3 " " NAG c 1 " - " NAG c 2 " " NAG d 1 " - " NAG d 2 " " NAG e 1 " - " NAG e 2 " " NAG e 2 " - " BMA e 3 " " NAG f 1 " - " NAG f 2 " " NAG f 2 " - " BMA f 3 " " NAG g 1 " - " NAG g 2 " " NAG g 2 " - " BMA g 3 " NAG-ASN " NAG A 603 " - " ASN A 448 " " NAG A 631 " - " ASN A 392 " " NAG A 632 " - " ASN A 133 " " NAG G 601 " - " ASN G 88 " " NAG G 602 " - " ASN G 448 " " NAG G 603 " - " ASN G 295 " " NAG G 609 " - " ASN G 234 " " NAG G 611 " - " ASN G 301 " " NAG G 623 " - " ASN G 197 " " NAG G 624 " - " ASN G 133 " " NAG G 625 " - " ASN G 156 " " NAG H 601 " - " ASN H 88 " " NAG H 602 " - " ASN H 448 " " NAG H 612 " - " ASN H 301 " " NAG H 629 " - " ASN H 392 " " NAG H 630 " - " ASN H 386 " " NAG I 701 " - " ASN I 637 " " NAG O 1 " - " ASN A 88 " " NAG Q 1 " - " ASN A 262 " " NAG R 1 " - " ASN A 301 " " NAG S 1 " - " ASN A 156 " " NAG T 1 " - " ASN A 332 " " NAG U 1 " - " ASN A 137 " " NAG V 1 " - " ASN A 386 " " NAG X 1 " - " ASN H 295 " " NAG Y 1 " - " ASN H 262 " " NAG Z 1 " - " ASN H 156 " " NAG a 1 " - " ASN H 332 " " NAG b 1 " - " ASN H 137 " " NAG f 1 " - " ASN G 332 " " NAG g 1 " - " ASN G 137 " Time building additional restraints: 3.80 Conformation dependent library (CDL) restraints added in 1.0 seconds 5094 Ramachandran restraints generated. 2547 Oldfield, 0 Emsley, 2547 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 4838 Finding SS restraints... Secondary structure from input PDB file: 56 helices and 201 sheets defined 19.5% alpha, 363.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 5.70 Creating SS restraints... Processing helix chain 'A' and resid 98 through 116 removed outlier: 3.656A pdb=" N GLU A 102 " --> pdb=" O ASN A 98 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N LEU A 116 " --> pdb=" O TRP A 112 " (cutoff:3.500A) Processing helix chain 'A' and resid 122 through 126 Processing helix chain 'A' and resid 335 through 350 Processing helix chain 'A' and resid 351 through 353 No H-bonds generated for 'chain 'A' and resid 351 through 353' Processing helix chain 'A' and resid 368 through 373 Processing helix chain 'A' and resid 387 through 391 Processing helix chain 'A' and resid 474 through 478 Processing helix chain 'A' and resid 479 through 484 Processing helix chain 'B' and resid 529 through 534 Processing helix chain 'B' and resid 536 through 542 Processing helix chain 'B' and resid 572 through 596 Processing helix chain 'B' and resid 618 through 626 removed outlier: 4.243A pdb=" N ASP B 624 " --> pdb=" O SER B 620 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N MET B 626 " --> pdb=" O ILE B 622 " (cutoff:3.500A) Processing helix chain 'B' and resid 627 through 635 Processing helix chain 'B' and resid 638 through 662 Processing helix chain 'H' and resid 98 through 117 removed outlier: 3.579A pdb=" N GLU H 102 " --> pdb=" O ASN H 98 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N LEU H 116 " --> pdb=" O TRP H 112 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N LYS H 117 " --> pdb=" O ASP H 113 " (cutoff:3.500A) Processing helix chain 'H' and resid 122 through 126 Processing helix chain 'H' and resid 335 through 350 Processing helix chain 'H' and resid 351 through 353 No H-bonds generated for 'chain 'H' and resid 351 through 353' Processing helix chain 'H' and resid 368 through 373 Processing helix chain 'H' and resid 387 through 391 Processing helix chain 'H' and resid 476 through 484 removed outlier: 4.034A pdb=" N SER H 481 " --> pdb=" O ASP H 477 " (cutoff:3.500A) removed outlier: 5.028A pdb=" N GLU H 482 " --> pdb=" O ASN H 478 " (cutoff:3.500A) Processing helix chain 'J' and resid 523 through 528 removed outlier: 4.465A pdb=" N GLY J 527 " --> pdb=" O GLY J 524 " (cutoff:3.500A) Processing helix chain 'J' and resid 529 through 534 Processing helix chain 'J' and resid 536 through 542 Processing helix chain 'J' and resid 572 through 596 removed outlier: 4.061A pdb=" N LEU J 576 " --> pdb=" O GLY J 572 " (cutoff:3.500A) Processing helix chain 'J' and resid 618 through 626 removed outlier: 3.715A pdb=" N MET J 626 " --> pdb=" O ILE J 622 " (cutoff:3.500A) Processing helix chain 'J' and resid 627 through 635 Processing helix chain 'J' and resid 638 through 662 Processing helix chain 'G' and resid 99 through 117 removed outlier: 3.602A pdb=" N LEU G 116 " --> pdb=" O TRP G 112 " (cutoff:3.500A) Processing helix chain 'G' and resid 122 through 126 Processing helix chain 'G' and resid 335 through 350 Processing helix chain 'G' and resid 351 through 353 No H-bonds generated for 'chain 'G' and resid 351 through 353' Processing helix chain 'G' and resid 368 through 373 Processing helix chain 'G' and resid 387 through 391 Processing helix chain 'G' and resid 474 through 478 Processing helix chain 'G' and resid 479 through 484 Processing helix chain 'I' and resid 523 through 528 removed outlier: 4.378A pdb=" N GLY I 527 " --> pdb=" O GLY I 524 " (cutoff:3.500A) Processing helix chain 'I' and resid 529 through 534 Processing helix chain 'I' and resid 536 through 542 Processing helix chain 'I' and resid 571 through 596 Processing helix chain 'I' and resid 618 through 626 removed outlier: 3.690A pdb=" N MET I 626 " --> pdb=" O ILE I 622 " (cutoff:3.500A) Processing helix chain 'I' and resid 627 through 635 Processing helix chain 'I' and resid 638 through 662 Processing helix chain 'C' and resid 28 through 32 Processing helix chain 'C' and resid 63 through 65 No H-bonds generated for 'chain 'C' and resid 63 through 65' Processing helix chain 'C' and resid 83 through 87 Processing helix chain 'L' and resid 79 through 83 Processing helix chain 'D' and resid 83 through 87 Processing helix chain 'K' and resid 79 through 83 Processing helix chain 'E' and resid 28 through 32 Processing helix chain 'E' and resid 63 through 65 No H-bonds generated for 'chain 'E' and resid 63 through 65' Processing helix chain 'E' and resid 83 through 87 Processing helix chain 'M' and resid 79 through 83 Processing helix chain 'F' and resid 72 through 75 Processing helix chain 'F' and resid 83 through 87 Processing helix chain 'N' and resid 79 through 83 Processing sheet with id=AA1, first strand: chain 'A' and resid 494 through 498 Processing sheet with id=AA2, first strand: chain 'A' and resid 45 through 47 Processing sheet with id=AA3, first strand: chain 'A' and resid 75 through 76 Processing sheet with id=AA4, first strand: chain 'A' and resid 91 through 94 Processing sheet with id=AA5, first strand: chain 'A' and resid 169 through 177 Processing sheet with id=AA6, first strand: chain 'A' and resid 200 through 203 removed outlier: 6.092A pdb=" N ALA A 200 " --> pdb=" O ALA A 433 " (cutoff:3.500A) removed outlier: 7.101A pdb=" N TYR A 435 " --> pdb=" O ALA A 200 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N THR A 202 " --> pdb=" O TYR A 435 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 259 through 260 removed outlier: 6.629A pdb=" N LEU A 260 " --> pdb=" O THR A 450 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N GLY A 441 " --> pdb=" O ASN A 300 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N ASN A 300 " --> pdb=" O GLY A 441 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N GLY A 451 " --> pdb=" O THR A 290 " (cutoff:3.500A) removed outlier: 10.446A pdb=" N THR A 290 " --> pdb=" O GLY A 451 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N ILE A 453 " --> pdb=" O PHE A 288 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N PHE A 288 " --> pdb=" O ILE A 453 " (cutoff:3.500A) removed outlier: 10.818A pdb=" N THR A 455 " --> pdb=" O VAL A 286 " (cutoff:3.500A) removed outlier: 10.728A pdb=" N VAL A 286 " --> pdb=" O THR A 455 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 259 through 260 removed outlier: 6.629A pdb=" N LEU A 260 " --> pdb=" O THR A 450 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N GLY A 441 " --> pdb=" O ASN A 300 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N ASN A 300 " --> pdb=" O GLY A 441 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N GLY A 451 " --> pdb=" O THR A 290 " (cutoff:3.500A) removed outlier: 10.446A pdb=" N THR A 290 " --> pdb=" O GLY A 451 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N ILE A 453 " --> pdb=" O PHE A 288 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N PHE A 288 " --> pdb=" O ILE A 453 " (cutoff:3.500A) removed outlier: 10.818A pdb=" N THR A 455 " --> pdb=" O VAL A 286 " (cutoff:3.500A) removed outlier: 10.728A pdb=" N VAL A 286 " --> pdb=" O THR A 455 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N ASN A 301 " --> pdb=" O ILE A 323 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N ILE A 323 " --> pdb=" O ASN A 301 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N THR A 303 " --> pdb=" O GLY A 321 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N GLN A 315 " --> pdb=" O ILE A 309 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 259 through 260 removed outlier: 6.629A pdb=" N LEU A 260 " --> pdb=" O THR A 450 " (cutoff:3.500A) removed outlier: 6.416A pdb=" N ILE A 358 " --> pdb=" O GLU A 466 " (cutoff:3.500A) removed outlier: 7.573A pdb=" N PHE A 468 " --> pdb=" O ILE A 358 " (cutoff:3.500A) removed outlier: 6.282A pdb=" N ARG A 360 " --> pdb=" O PHE A 468 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'A' and resid 259 through 260 removed outlier: 6.629A pdb=" N LEU A 260 " --> pdb=" O THR A 450 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N GLY A 441 " --> pdb=" O ASN A 300 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N ASN A 300 " --> pdb=" O GLY A 441 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N GLY A 451 " --> pdb=" O THR A 290 " (cutoff:3.500A) removed outlier: 10.446A pdb=" N THR A 290 " --> pdb=" O GLY A 451 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N ILE A 453 " --> pdb=" O PHE A 288 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N PHE A 288 " --> pdb=" O ILE A 453 " (cutoff:3.500A) removed outlier: 10.818A pdb=" N THR A 455 " --> pdb=" O VAL A 286 " (cutoff:3.500A) removed outlier: 10.728A pdb=" N VAL A 286 " --> pdb=" O THR A 455 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N GLN A 293 " --> pdb=" O SER A 334 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ALA A 329 " --> pdb=" O CYS A 418 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N PHE A 382 " --> pdb=" O LYS A 421 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'A' and resid 271 through 274 removed outlier: 10.728A pdb=" N VAL A 286 " --> pdb=" O THR A 455 " (cutoff:3.500A) removed outlier: 10.818A pdb=" N THR A 455 " --> pdb=" O VAL A 286 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N PHE A 288 " --> pdb=" O ILE A 453 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N ILE A 453 " --> pdb=" O PHE A 288 " (cutoff:3.500A) removed outlier: 10.446A pdb=" N THR A 290 " --> pdb=" O GLY A 451 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N GLY A 451 " --> pdb=" O THR A 290 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N ASN A 300 " --> pdb=" O GLY A 441 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N GLY A 441 " --> pdb=" O ASN A 300 " (cutoff:3.500A) removed outlier: 6.629A pdb=" N LEU A 260 " --> pdb=" O THR A 450 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'A' and resid 271 through 274 removed outlier: 6.399A pdb=" N GLN A 293 " --> pdb=" O SER A 334 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ALA A 329 " --> pdb=" O CYS A 418 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N PHE A 382 " --> pdb=" O LYS A 421 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'A' and resid 271 through 274 removed outlier: 10.728A pdb=" N VAL A 286 " --> pdb=" O THR A 455 " (cutoff:3.500A) removed outlier: 10.818A pdb=" N THR A 455 " --> pdb=" O VAL A 286 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N PHE A 288 " --> pdb=" O ILE A 453 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N ILE A 453 " --> pdb=" O PHE A 288 " (cutoff:3.500A) removed outlier: 10.446A pdb=" N THR A 290 " --> pdb=" O GLY A 451 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N GLY A 451 " --> pdb=" O THR A 290 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N ASN A 300 " --> pdb=" O GLY A 441 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N GLY A 441 " --> pdb=" O ASN A 300 " (cutoff:3.500A) removed outlier: 6.416A pdb=" N ILE A 358 " --> pdb=" O GLU A 466 " (cutoff:3.500A) removed outlier: 7.573A pdb=" N PHE A 468 " --> pdb=" O ILE A 358 " (cutoff:3.500A) removed outlier: 6.282A pdb=" N ARG A 360 " --> pdb=" O PHE A 468 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'A' and resid 315 through 323A removed outlier: 6.556A pdb=" N GLN A 315 " --> pdb=" O ILE A 309 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N THR A 303 " --> pdb=" O GLY A 321 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N ILE A 323 " --> pdb=" O ASN A 301 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N ASN A 301 " --> pdb=" O ILE A 323 " (cutoff:3.500A) removed outlier: 10.728A pdb=" N VAL A 286 " --> pdb=" O THR A 455 " (cutoff:3.500A) removed outlier: 10.818A pdb=" N THR A 455 " --> pdb=" O VAL A 286 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N PHE A 288 " --> pdb=" O ILE A 453 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N ILE A 453 " --> pdb=" O PHE A 288 " (cutoff:3.500A) removed outlier: 10.446A pdb=" N THR A 290 " --> pdb=" O GLY A 451 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N GLY A 451 " --> pdb=" O THR A 290 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N ASN A 300 " --> pdb=" O GLY A 441 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N GLY A 441 " --> pdb=" O ASN A 300 " (cutoff:3.500A) removed outlier: 6.629A pdb=" N LEU A 260 " --> pdb=" O THR A 450 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'A' and resid 315 through 323A removed outlier: 6.556A pdb=" N GLN A 315 " --> pdb=" O ILE A 309 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N THR A 303 " --> pdb=" O GLY A 321 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N ILE A 323 " --> pdb=" O ASN A 301 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N ASN A 301 " --> pdb=" O ILE A 323 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N GLN A 293 " --> pdb=" O SER A 334 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ALA A 329 " --> pdb=" O CYS A 418 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N PHE A 382 " --> pdb=" O LYS A 421 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'A' and resid 315 through 323A removed outlier: 6.556A pdb=" N GLN A 315 " --> pdb=" O ILE A 309 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N THR A 303 " --> pdb=" O GLY A 321 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N ILE A 323 " --> pdb=" O ASN A 301 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N ASN A 301 " --> pdb=" O ILE A 323 " (cutoff:3.500A) removed outlier: 10.728A pdb=" N VAL A 286 " --> pdb=" O THR A 455 " (cutoff:3.500A) removed outlier: 10.818A pdb=" N THR A 455 " --> pdb=" O VAL A 286 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N PHE A 288 " --> pdb=" O ILE A 453 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N ILE A 453 " --> pdb=" O PHE A 288 " (cutoff:3.500A) removed outlier: 10.446A pdb=" N THR A 290 " --> pdb=" O GLY A 451 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N GLY A 451 " --> pdb=" O THR A 290 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N ASN A 300 " --> pdb=" O GLY A 441 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N GLY A 441 " --> pdb=" O ASN A 300 " (cutoff:3.500A) removed outlier: 6.416A pdb=" N ILE A 358 " --> pdb=" O GLU A 466 " (cutoff:3.500A) removed outlier: 7.573A pdb=" N PHE A 468 " --> pdb=" O ILE A 358 " (cutoff:3.500A) removed outlier: 6.282A pdb=" N ARG A 360 " --> pdb=" O PHE A 468 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'A' and resid 374 through 378 removed outlier: 3.879A pdb=" N PHE A 382 " --> pdb=" O LYS A 421 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ALA A 329 " --> pdb=" O CYS A 418 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N GLN A 293 " --> pdb=" O SER A 334 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'A' and resid 374 through 378 removed outlier: 3.879A pdb=" N PHE A 382 " --> pdb=" O LYS A 421 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ALA A 329 " --> pdb=" O CYS A 418 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N GLN A 293 " --> pdb=" O SER A 334 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N ASN A 301 " --> pdb=" O ILE A 323 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N ILE A 323 " --> pdb=" O ASN A 301 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N THR A 303 " --> pdb=" O GLY A 321 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N GLN A 315 " --> pdb=" O ILE A 309 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'A' and resid 374 through 378 removed outlier: 3.879A pdb=" N PHE A 382 " --> pdb=" O LYS A 421 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ALA A 329 " --> pdb=" O CYS A 418 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N GLN A 293 " --> pdb=" O SER A 334 " (cutoff:3.500A) removed outlier: 10.728A pdb=" N VAL A 286 " --> pdb=" O THR A 455 " (cutoff:3.500A) removed outlier: 10.818A pdb=" N THR A 455 " --> pdb=" O VAL A 286 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N PHE A 288 " --> pdb=" O ILE A 453 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N ILE A 453 " --> pdb=" O PHE A 288 " (cutoff:3.500A) removed outlier: 10.446A pdb=" N THR A 290 " --> pdb=" O GLY A 451 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N GLY A 451 " --> pdb=" O THR A 290 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N ASN A 300 " --> pdb=" O GLY A 441 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N GLY A 441 " --> pdb=" O ASN A 300 " (cutoff:3.500A) removed outlier: 6.629A pdb=" N LEU A 260 " --> pdb=" O THR A 450 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'A' and resid 374 through 378 removed outlier: 3.879A pdb=" N PHE A 382 " --> pdb=" O LYS A 421 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ALA A 329 " --> pdb=" O CYS A 418 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N GLN A 293 " --> pdb=" O SER A 334 " (cutoff:3.500A) removed outlier: 10.728A pdb=" N VAL A 286 " --> pdb=" O THR A 455 " (cutoff:3.500A) removed outlier: 10.818A pdb=" N THR A 455 " --> pdb=" O VAL A 286 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N PHE A 288 " --> pdb=" O ILE A 453 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N ILE A 453 " --> pdb=" O PHE A 288 " (cutoff:3.500A) removed outlier: 10.446A pdb=" N THR A 290 " --> pdb=" O GLY A 451 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N GLY A 451 " --> pdb=" O THR A 290 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N ASN A 300 " --> pdb=" O GLY A 441 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N GLY A 441 " --> pdb=" O ASN A 300 " (cutoff:3.500A) removed outlier: 6.416A pdb=" N ILE A 358 " --> pdb=" O GLU A 466 " (cutoff:3.500A) removed outlier: 7.573A pdb=" N PHE A 468 " --> pdb=" O ILE A 358 " (cutoff:3.500A) removed outlier: 6.282A pdb=" N ARG A 360 " --> pdb=" O PHE A 468 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'A' and resid 393 through 395 removed outlier: 6.416A pdb=" N ILE A 358 " --> pdb=" O GLU A 466 " (cutoff:3.500A) removed outlier: 7.573A pdb=" N PHE A 468 " --> pdb=" O ILE A 358 " (cutoff:3.500A) removed outlier: 6.282A pdb=" N ARG A 360 " --> pdb=" O PHE A 468 " (cutoff:3.500A) removed outlier: 6.629A pdb=" N LEU A 260 " --> pdb=" O THR A 450 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'A' and resid 393 through 395 removed outlier: 6.416A pdb=" N ILE A 358 " --> pdb=" O GLU A 466 " (cutoff:3.500A) removed outlier: 7.573A pdb=" N PHE A 468 " --> pdb=" O ILE A 358 " (cutoff:3.500A) removed outlier: 6.282A pdb=" N ARG A 360 " --> pdb=" O PHE A 468 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N GLY A 441 " --> pdb=" O ASN A 300 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N ASN A 300 " --> pdb=" O GLY A 441 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N GLY A 451 " --> pdb=" O THR A 290 " (cutoff:3.500A) removed outlier: 10.446A pdb=" N THR A 290 " --> pdb=" O GLY A 451 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N ILE A 453 " --> pdb=" O PHE A 288 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N PHE A 288 " --> pdb=" O ILE A 453 " (cutoff:3.500A) removed outlier: 10.818A pdb=" N THR A 455 " --> pdb=" O VAL A 286 " (cutoff:3.500A) removed outlier: 10.728A pdb=" N VAL A 286 " --> pdb=" O THR A 455 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'A' and resid 393 through 395 removed outlier: 6.416A pdb=" N ILE A 358 " --> pdb=" O GLU A 466 " (cutoff:3.500A) removed outlier: 7.573A pdb=" N PHE A 468 " --> pdb=" O ILE A 358 " (cutoff:3.500A) removed outlier: 6.282A pdb=" N ARG A 360 " --> pdb=" O PHE A 468 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N GLY A 441 " --> pdb=" O ASN A 300 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N ASN A 300 " --> pdb=" O GLY A 441 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N GLY A 451 " --> pdb=" O THR A 290 " (cutoff:3.500A) removed outlier: 10.446A pdb=" N THR A 290 " --> pdb=" O GLY A 451 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N ILE A 453 " --> pdb=" O PHE A 288 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N PHE A 288 " --> pdb=" O ILE A 453 " (cutoff:3.500A) removed outlier: 10.818A pdb=" N THR A 455 " --> pdb=" O VAL A 286 " (cutoff:3.500A) removed outlier: 10.728A pdb=" N VAL A 286 " --> pdb=" O THR A 455 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N ASN A 301 " --> pdb=" O ILE A 323 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N ILE A 323 " --> pdb=" O ASN A 301 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N THR A 303 " --> pdb=" O GLY A 321 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N GLN A 315 " --> pdb=" O ILE A 309 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'A' and resid 393 through 395 removed outlier: 6.416A pdb=" N ILE A 358 " --> pdb=" O GLU A 466 " (cutoff:3.500A) removed outlier: 7.573A pdb=" N PHE A 468 " --> pdb=" O ILE A 358 " (cutoff:3.500A) removed outlier: 6.282A pdb=" N ARG A 360 " --> pdb=" O PHE A 468 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N GLY A 441 " --> pdb=" O ASN A 300 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N ASN A 300 " --> pdb=" O GLY A 441 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N GLY A 451 " --> pdb=" O THR A 290 " (cutoff:3.500A) removed outlier: 10.446A pdb=" N THR A 290 " --> pdb=" O GLY A 451 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N ILE A 453 " --> pdb=" O PHE A 288 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N PHE A 288 " --> pdb=" O ILE A 453 " (cutoff:3.500A) removed outlier: 10.818A pdb=" N THR A 455 " --> pdb=" O VAL A 286 " (cutoff:3.500A) removed outlier: 10.728A pdb=" N VAL A 286 " --> pdb=" O THR A 455 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N GLN A 293 " --> pdb=" O SER A 334 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ALA A 329 " --> pdb=" O CYS A 418 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N PHE A 382 " --> pdb=" O LYS A 421 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'A' and resid 259 through 260 removed outlier: 6.629A pdb=" N LEU A 260 " --> pdb=" O THR A 450 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N GLY A 441 " --> pdb=" O ASN A 300 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N ASN A 300 " --> pdb=" O GLY A 441 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N GLY A 451 " --> pdb=" O THR A 290 " (cutoff:3.500A) removed outlier: 10.446A pdb=" N THR A 290 " --> pdb=" O GLY A 451 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N ILE A 453 " --> pdb=" O PHE A 288 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N PHE A 288 " --> pdb=" O ILE A 453 " (cutoff:3.500A) removed outlier: 10.818A pdb=" N THR A 455 " --> pdb=" O VAL A 286 " (cutoff:3.500A) removed outlier: 10.728A pdb=" N VAL A 286 " --> pdb=" O THR A 455 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'A' and resid 259 through 260 removed outlier: 6.629A pdb=" N LEU A 260 " --> pdb=" O THR A 450 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N GLY A 441 " --> pdb=" O ASN A 300 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N ASN A 300 " --> pdb=" O GLY A 441 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N GLY A 451 " --> pdb=" O THR A 290 " (cutoff:3.500A) removed outlier: 10.446A pdb=" N THR A 290 " --> pdb=" O GLY A 451 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N ILE A 453 " --> pdb=" O PHE A 288 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N PHE A 288 " --> pdb=" O ILE A 453 " (cutoff:3.500A) removed outlier: 10.818A pdb=" N THR A 455 " --> pdb=" O VAL A 286 " (cutoff:3.500A) removed outlier: 10.728A pdb=" N VAL A 286 " --> pdb=" O THR A 455 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N ASN A 301 " --> pdb=" O ILE A 323 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N ILE A 323 " --> pdb=" O ASN A 301 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N THR A 303 " --> pdb=" O GLY A 321 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N GLN A 315 " --> pdb=" O ILE A 309 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'A' and resid 259 through 260 removed outlier: 6.629A pdb=" N LEU A 260 " --> pdb=" O THR A 450 " (cutoff:3.500A) removed outlier: 6.416A pdb=" N ILE A 358 " --> pdb=" O GLU A 466 " (cutoff:3.500A) removed outlier: 7.573A pdb=" N PHE A 468 " --> pdb=" O ILE A 358 " (cutoff:3.500A) removed outlier: 6.282A pdb=" N ARG A 360 " --> pdb=" O PHE A 468 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'A' and resid 259 through 260 removed outlier: 6.629A pdb=" N LEU A 260 " --> pdb=" O THR A 450 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N GLY A 441 " --> pdb=" O ASN A 300 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N ASN A 300 " --> pdb=" O GLY A 441 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N GLY A 451 " --> pdb=" O THR A 290 " (cutoff:3.500A) removed outlier: 10.446A pdb=" N THR A 290 " --> pdb=" O GLY A 451 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N ILE A 453 " --> pdb=" O PHE A 288 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N PHE A 288 " --> pdb=" O ILE A 453 " (cutoff:3.500A) removed outlier: 10.818A pdb=" N THR A 455 " --> pdb=" O VAL A 286 " (cutoff:3.500A) removed outlier: 10.728A pdb=" N VAL A 286 " --> pdb=" O THR A 455 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N GLN A 293 " --> pdb=" O SER A 334 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ALA A 329 " --> pdb=" O CYS A 418 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N PHE A 382 " --> pdb=" O LYS A 421 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'A' and resid 271 through 274 removed outlier: 10.728A pdb=" N VAL A 286 " --> pdb=" O THR A 455 " (cutoff:3.500A) removed outlier: 10.818A pdb=" N THR A 455 " --> pdb=" O VAL A 286 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N PHE A 288 " --> pdb=" O ILE A 453 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N ILE A 453 " --> pdb=" O PHE A 288 " (cutoff:3.500A) removed outlier: 10.446A pdb=" N THR A 290 " --> pdb=" O GLY A 451 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N GLY A 451 " --> pdb=" O THR A 290 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N ASN A 300 " --> pdb=" O GLY A 441 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N GLY A 441 " --> pdb=" O ASN A 300 " (cutoff:3.500A) removed outlier: 6.629A pdb=" N LEU A 260 " --> pdb=" O THR A 450 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'A' and resid 271 through 274 removed outlier: 6.399A pdb=" N GLN A 293 " --> pdb=" O SER A 334 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ALA A 329 " --> pdb=" O CYS A 418 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N PHE A 382 " --> pdb=" O LYS A 421 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'A' and resid 271 through 274 removed outlier: 10.728A pdb=" N VAL A 286 " --> pdb=" O THR A 455 " (cutoff:3.500A) removed outlier: 10.818A pdb=" N THR A 455 " --> pdb=" O VAL A 286 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N PHE A 288 " --> pdb=" O ILE A 453 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N ILE A 453 " --> pdb=" O PHE A 288 " (cutoff:3.500A) removed outlier: 10.446A pdb=" N THR A 290 " --> pdb=" O GLY A 451 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N GLY A 451 " --> pdb=" O THR A 290 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N ASN A 300 " --> pdb=" O GLY A 441 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N GLY A 441 " --> pdb=" O ASN A 300 " (cutoff:3.500A) removed outlier: 6.416A pdb=" N ILE A 358 " --> pdb=" O GLU A 466 " (cutoff:3.500A) removed outlier: 7.573A pdb=" N PHE A 468 " --> pdb=" O ILE A 358 " (cutoff:3.500A) removed outlier: 6.282A pdb=" N ARG A 360 " --> pdb=" O PHE A 468 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'A' and resid 315 through 323A removed outlier: 6.556A pdb=" N GLN A 315 " --> pdb=" O ILE A 309 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N THR A 303 " --> pdb=" O GLY A 321 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N ILE A 323 " --> pdb=" O ASN A 301 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N ASN A 301 " --> pdb=" O ILE A 323 " (cutoff:3.500A) removed outlier: 10.728A pdb=" N VAL A 286 " --> pdb=" O THR A 455 " (cutoff:3.500A) removed outlier: 10.818A pdb=" N THR A 455 " --> pdb=" O VAL A 286 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N PHE A 288 " --> pdb=" O ILE A 453 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N ILE A 453 " --> pdb=" O PHE A 288 " (cutoff:3.500A) removed outlier: 10.446A pdb=" N THR A 290 " --> pdb=" O GLY A 451 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N GLY A 451 " --> pdb=" O THR A 290 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N ASN A 300 " --> pdb=" O GLY A 441 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N GLY A 441 " --> pdb=" O ASN A 300 " (cutoff:3.500A) removed outlier: 6.629A pdb=" N LEU A 260 " --> pdb=" O THR A 450 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'A' and resid 315 through 323A removed outlier: 6.556A pdb=" N GLN A 315 " --> pdb=" O ILE A 309 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N THR A 303 " --> pdb=" O GLY A 321 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N ILE A 323 " --> pdb=" O ASN A 301 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N ASN A 301 " --> pdb=" O ILE A 323 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N GLN A 293 " --> pdb=" O SER A 334 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ALA A 329 " --> pdb=" O CYS A 418 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N PHE A 382 " --> pdb=" O LYS A 421 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'A' and resid 315 through 323A removed outlier: 6.556A pdb=" N GLN A 315 " --> pdb=" O ILE A 309 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N THR A 303 " --> pdb=" O GLY A 321 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N ILE A 323 " --> pdb=" O ASN A 301 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N ASN A 301 " --> pdb=" O ILE A 323 " (cutoff:3.500A) removed outlier: 10.728A pdb=" N VAL A 286 " --> pdb=" O THR A 455 " (cutoff:3.500A) removed outlier: 10.818A pdb=" N THR A 455 " --> pdb=" O VAL A 286 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N PHE A 288 " --> pdb=" O ILE A 453 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N ILE A 453 " --> pdb=" O PHE A 288 " (cutoff:3.500A) removed outlier: 10.446A pdb=" N THR A 290 " --> pdb=" O GLY A 451 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N GLY A 451 " --> pdb=" O THR A 290 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N ASN A 300 " --> pdb=" O GLY A 441 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N GLY A 441 " --> pdb=" O ASN A 300 " (cutoff:3.500A) removed outlier: 6.416A pdb=" N ILE A 358 " --> pdb=" O GLU A 466 " (cutoff:3.500A) removed outlier: 7.573A pdb=" N PHE A 468 " --> pdb=" O ILE A 358 " (cutoff:3.500A) removed outlier: 6.282A pdb=" N ARG A 360 " --> pdb=" O PHE A 468 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'A' and resid 374 through 378 removed outlier: 3.879A pdb=" N PHE A 382 " --> pdb=" O LYS A 421 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ALA A 329 " --> pdb=" O CYS A 418 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N GLN A 293 " --> pdb=" O SER A 334 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'A' and resid 374 through 378 removed outlier: 3.879A pdb=" N PHE A 382 " --> pdb=" O LYS A 421 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ALA A 329 " --> pdb=" O CYS A 418 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N GLN A 293 " --> pdb=" O SER A 334 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N ASN A 301 " --> pdb=" O ILE A 323 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N ILE A 323 " --> pdb=" O ASN A 301 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N THR A 303 " --> pdb=" O GLY A 321 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N GLN A 315 " --> pdb=" O ILE A 309 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'A' and resid 374 through 378 removed outlier: 3.879A pdb=" N PHE A 382 " --> pdb=" O LYS A 421 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ALA A 329 " --> pdb=" O CYS A 418 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N GLN A 293 " --> pdb=" O SER A 334 " (cutoff:3.500A) removed outlier: 10.728A pdb=" N VAL A 286 " --> pdb=" O THR A 455 " (cutoff:3.500A) removed outlier: 10.818A pdb=" N THR A 455 " --> pdb=" O VAL A 286 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N PHE A 288 " --> pdb=" O ILE A 453 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N ILE A 453 " --> pdb=" O PHE A 288 " (cutoff:3.500A) removed outlier: 10.446A pdb=" N THR A 290 " --> pdb=" O GLY A 451 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N GLY A 451 " --> pdb=" O THR A 290 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N ASN A 300 " --> pdb=" O GLY A 441 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N GLY A 441 " --> pdb=" O ASN A 300 " (cutoff:3.500A) removed outlier: 6.629A pdb=" N LEU A 260 " --> pdb=" O THR A 450 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'A' and resid 374 through 378 removed outlier: 3.879A pdb=" N PHE A 382 " --> pdb=" O LYS A 421 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ALA A 329 " --> pdb=" O CYS A 418 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N GLN A 293 " --> pdb=" O SER A 334 " (cutoff:3.500A) removed outlier: 10.728A pdb=" N VAL A 286 " --> pdb=" O THR A 455 " (cutoff:3.500A) removed outlier: 10.818A pdb=" N THR A 455 " --> pdb=" O VAL A 286 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N PHE A 288 " --> pdb=" O ILE A 453 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N ILE A 453 " --> pdb=" O PHE A 288 " (cutoff:3.500A) removed outlier: 10.446A pdb=" N THR A 290 " --> pdb=" O GLY A 451 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N GLY A 451 " --> pdb=" O THR A 290 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N ASN A 300 " --> pdb=" O GLY A 441 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N GLY A 441 " --> pdb=" O ASN A 300 " (cutoff:3.500A) removed outlier: 6.416A pdb=" N ILE A 358 " --> pdb=" O GLU A 466 " (cutoff:3.500A) removed outlier: 7.573A pdb=" N PHE A 468 " --> pdb=" O ILE A 358 " (cutoff:3.500A) removed outlier: 6.282A pdb=" N ARG A 360 " --> pdb=" O PHE A 468 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'A' and resid 393 through 395 removed outlier: 6.416A pdb=" N ILE A 358 " --> pdb=" O GLU A 466 " (cutoff:3.500A) removed outlier: 7.573A pdb=" N PHE A 468 " --> pdb=" O ILE A 358 " (cutoff:3.500A) removed outlier: 6.282A pdb=" N ARG A 360 " --> pdb=" O PHE A 468 " (cutoff:3.500A) removed outlier: 6.629A pdb=" N LEU A 260 " --> pdb=" O THR A 450 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'A' and resid 393 through 395 removed outlier: 6.416A pdb=" N ILE A 358 " --> pdb=" O GLU A 466 " (cutoff:3.500A) removed outlier: 7.573A pdb=" N PHE A 468 " --> pdb=" O ILE A 358 " (cutoff:3.500A) removed outlier: 6.282A pdb=" N ARG A 360 " --> pdb=" O PHE A 468 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N GLY A 441 " --> pdb=" O ASN A 300 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N ASN A 300 " --> pdb=" O GLY A 441 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N GLY A 451 " --> pdb=" O THR A 290 " (cutoff:3.500A) removed outlier: 10.446A pdb=" N THR A 290 " --> pdb=" O GLY A 451 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N ILE A 453 " --> pdb=" O PHE A 288 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N PHE A 288 " --> pdb=" O ILE A 453 " (cutoff:3.500A) removed outlier: 10.818A pdb=" N THR A 455 " --> pdb=" O VAL A 286 " (cutoff:3.500A) removed outlier: 10.728A pdb=" N VAL A 286 " --> pdb=" O THR A 455 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'A' and resid 393 through 395 removed outlier: 6.416A pdb=" N ILE A 358 " --> pdb=" O GLU A 466 " (cutoff:3.500A) removed outlier: 7.573A pdb=" N PHE A 468 " --> pdb=" O ILE A 358 " (cutoff:3.500A) removed outlier: 6.282A pdb=" N ARG A 360 " --> pdb=" O PHE A 468 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N GLY A 441 " --> pdb=" O ASN A 300 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N ASN A 300 " --> pdb=" O GLY A 441 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N GLY A 451 " --> pdb=" O THR A 290 " (cutoff:3.500A) removed outlier: 10.446A pdb=" N THR A 290 " --> pdb=" O GLY A 451 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N ILE A 453 " --> pdb=" O PHE A 288 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N PHE A 288 " --> pdb=" O ILE A 453 " (cutoff:3.500A) removed outlier: 10.818A pdb=" N THR A 455 " --> pdb=" O VAL A 286 " (cutoff:3.500A) removed outlier: 10.728A pdb=" N VAL A 286 " --> pdb=" O THR A 455 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N ASN A 301 " --> pdb=" O ILE A 323 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N ILE A 323 " --> pdb=" O ASN A 301 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N THR A 303 " --> pdb=" O GLY A 321 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N GLN A 315 " --> pdb=" O ILE A 309 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'A' and resid 393 through 395 removed outlier: 6.416A pdb=" N ILE A 358 " --> pdb=" O GLU A 466 " (cutoff:3.500A) removed outlier: 7.573A pdb=" N PHE A 468 " --> pdb=" O ILE A 358 " (cutoff:3.500A) removed outlier: 6.282A pdb=" N ARG A 360 " --> pdb=" O PHE A 468 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N GLY A 441 " --> pdb=" O ASN A 300 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N ASN A 300 " --> pdb=" O GLY A 441 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N GLY A 451 " --> pdb=" O THR A 290 " (cutoff:3.500A) removed outlier: 10.446A pdb=" N THR A 290 " --> pdb=" O GLY A 451 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N ILE A 453 " --> pdb=" O PHE A 288 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N PHE A 288 " --> pdb=" O ILE A 453 " (cutoff:3.500A) removed outlier: 10.818A pdb=" N THR A 455 " --> pdb=" O VAL A 286 " (cutoff:3.500A) removed outlier: 10.728A pdb=" N VAL A 286 " --> pdb=" O THR A 455 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N GLN A 293 " --> pdb=" O SER A 334 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ALA A 329 " --> pdb=" O CYS A 418 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N PHE A 382 " --> pdb=" O LYS A 421 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'A' and resid 259 through 260 removed outlier: 6.629A pdb=" N LEU A 260 " --> pdb=" O THR A 450 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N GLY A 441 " --> pdb=" O ASN A 300 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N ASN A 300 " --> pdb=" O GLY A 441 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N GLY A 451 " --> pdb=" O THR A 290 " (cutoff:3.500A) removed outlier: 10.446A pdb=" N THR A 290 " --> pdb=" O GLY A 451 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N ILE A 453 " --> pdb=" O PHE A 288 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N PHE A 288 " --> pdb=" O ILE A 453 " (cutoff:3.500A) removed outlier: 10.818A pdb=" N THR A 455 " --> pdb=" O VAL A 286 " (cutoff:3.500A) removed outlier: 10.728A pdb=" N VAL A 286 " --> pdb=" O THR A 455 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'A' and resid 259 through 260 removed outlier: 6.629A pdb=" N LEU A 260 " --> pdb=" O THR A 450 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N GLY A 441 " --> pdb=" O ASN A 300 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N ASN A 300 " --> pdb=" O GLY A 441 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N GLY A 451 " --> pdb=" O THR A 290 " (cutoff:3.500A) removed outlier: 10.446A pdb=" N THR A 290 " --> pdb=" O GLY A 451 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N ILE A 453 " --> pdb=" O PHE A 288 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N PHE A 288 " --> pdb=" O ILE A 453 " (cutoff:3.500A) removed outlier: 10.818A pdb=" N THR A 455 " --> pdb=" O VAL A 286 " (cutoff:3.500A) removed outlier: 10.728A pdb=" N VAL A 286 " --> pdb=" O THR A 455 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N ASN A 301 " --> pdb=" O ILE A 323 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N ILE A 323 " --> pdb=" O ASN A 301 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N THR A 303 " --> pdb=" O GLY A 321 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N GLN A 315 " --> pdb=" O ILE A 309 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'A' and resid 259 through 260 removed outlier: 6.629A pdb=" N LEU A 260 " --> pdb=" O THR A 450 " (cutoff:3.500A) removed outlier: 6.416A pdb=" N ILE A 358 " --> pdb=" O GLU A 466 " (cutoff:3.500A) removed outlier: 7.573A pdb=" N PHE A 468 " --> pdb=" O ILE A 358 " (cutoff:3.500A) removed outlier: 6.282A pdb=" N ARG A 360 " --> pdb=" O PHE A 468 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'A' and resid 259 through 260 removed outlier: 6.629A pdb=" N LEU A 260 " --> pdb=" O THR A 450 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N GLY A 441 " --> pdb=" O ASN A 300 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N ASN A 300 " --> pdb=" O GLY A 441 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N GLY A 451 " --> pdb=" O THR A 290 " (cutoff:3.500A) removed outlier: 10.446A pdb=" N THR A 290 " --> pdb=" O GLY A 451 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N ILE A 453 " --> pdb=" O PHE A 288 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N PHE A 288 " --> pdb=" O ILE A 453 " (cutoff:3.500A) removed outlier: 10.818A pdb=" N THR A 455 " --> pdb=" O VAL A 286 " (cutoff:3.500A) removed outlier: 10.728A pdb=" N VAL A 286 " --> pdb=" O THR A 455 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N GLN A 293 " --> pdb=" O SER A 334 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ALA A 329 " --> pdb=" O CYS A 418 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N PHE A 382 " --> pdb=" O LYS A 421 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'A' and resid 271 through 274 removed outlier: 10.728A pdb=" N VAL A 286 " --> pdb=" O THR A 455 " (cutoff:3.500A) removed outlier: 10.818A pdb=" N THR A 455 " --> pdb=" O VAL A 286 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N PHE A 288 " --> pdb=" O ILE A 453 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N ILE A 453 " --> pdb=" O PHE A 288 " (cutoff:3.500A) removed outlier: 10.446A pdb=" N THR A 290 " --> pdb=" O GLY A 451 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N GLY A 451 " --> pdb=" O THR A 290 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N ASN A 300 " --> pdb=" O GLY A 441 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N GLY A 441 " --> pdb=" O ASN A 300 " (cutoff:3.500A) removed outlier: 6.629A pdb=" N LEU A 260 " --> pdb=" O THR A 450 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'A' and resid 271 through 274 removed outlier: 6.399A pdb=" N GLN A 293 " --> pdb=" O SER A 334 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ALA A 329 " --> pdb=" O CYS A 418 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N PHE A 382 " --> pdb=" O LYS A 421 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'A' and resid 271 through 274 removed outlier: 10.728A pdb=" N VAL A 286 " --> pdb=" O THR A 455 " (cutoff:3.500A) removed outlier: 10.818A pdb=" N THR A 455 " --> pdb=" O VAL A 286 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N PHE A 288 " --> pdb=" O ILE A 453 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N ILE A 453 " --> pdb=" O PHE A 288 " (cutoff:3.500A) removed outlier: 10.446A pdb=" N THR A 290 " --> pdb=" O GLY A 451 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N GLY A 451 " --> pdb=" O THR A 290 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N ASN A 300 " --> pdb=" O GLY A 441 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N GLY A 441 " --> pdb=" O ASN A 300 " (cutoff:3.500A) removed outlier: 6.416A pdb=" N ILE A 358 " --> pdb=" O GLU A 466 " (cutoff:3.500A) removed outlier: 7.573A pdb=" N PHE A 468 " --> pdb=" O ILE A 358 " (cutoff:3.500A) removed outlier: 6.282A pdb=" N ARG A 360 " --> pdb=" O PHE A 468 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'A' and resid 315 through 323A removed outlier: 6.556A pdb=" N GLN A 315 " --> pdb=" O ILE A 309 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N THR A 303 " --> pdb=" O GLY A 321 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N ILE A 323 " --> pdb=" O ASN A 301 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N ASN A 301 " --> pdb=" O ILE A 323 " (cutoff:3.500A) removed outlier: 10.728A pdb=" N VAL A 286 " --> pdb=" O THR A 455 " (cutoff:3.500A) removed outlier: 10.818A pdb=" N THR A 455 " --> pdb=" O VAL A 286 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N PHE A 288 " --> pdb=" O ILE A 453 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N ILE A 453 " --> pdb=" O PHE A 288 " (cutoff:3.500A) removed outlier: 10.446A pdb=" N THR A 290 " --> pdb=" O GLY A 451 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N GLY A 451 " --> pdb=" O THR A 290 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N ASN A 300 " --> pdb=" O GLY A 441 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N GLY A 441 " --> pdb=" O ASN A 300 " (cutoff:3.500A) removed outlier: 6.629A pdb=" N LEU A 260 " --> pdb=" O THR A 450 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'A' and resid 315 through 323A removed outlier: 6.556A pdb=" N GLN A 315 " --> pdb=" O ILE A 309 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N THR A 303 " --> pdb=" O GLY A 321 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N ILE A 323 " --> pdb=" O ASN A 301 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N ASN A 301 " --> pdb=" O ILE A 323 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N GLN A 293 " --> pdb=" O SER A 334 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ALA A 329 " --> pdb=" O CYS A 418 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N PHE A 382 " --> pdb=" O LYS A 421 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'A' and resid 315 through 323A removed outlier: 6.556A pdb=" N GLN A 315 " --> pdb=" O ILE A 309 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N THR A 303 " --> pdb=" O GLY A 321 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N ILE A 323 " --> pdb=" O ASN A 301 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N ASN A 301 " --> pdb=" O ILE A 323 " (cutoff:3.500A) removed outlier: 10.728A pdb=" N VAL A 286 " --> pdb=" O THR A 455 " (cutoff:3.500A) removed outlier: 10.818A pdb=" N THR A 455 " --> pdb=" O VAL A 286 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N PHE A 288 " --> pdb=" O ILE A 453 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N ILE A 453 " --> pdb=" O PHE A 288 " (cutoff:3.500A) removed outlier: 10.446A pdb=" N THR A 290 " --> pdb=" O GLY A 451 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N GLY A 451 " --> pdb=" O THR A 290 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N ASN A 300 " --> pdb=" O GLY A 441 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N GLY A 441 " --> pdb=" O ASN A 300 " (cutoff:3.500A) removed outlier: 6.416A pdb=" N ILE A 358 " --> pdb=" O GLU A 466 " (cutoff:3.500A) removed outlier: 7.573A pdb=" N PHE A 468 " --> pdb=" O ILE A 358 " (cutoff:3.500A) removed outlier: 6.282A pdb=" N ARG A 360 " --> pdb=" O PHE A 468 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'A' and resid 374 through 378 removed outlier: 3.879A pdb=" N PHE A 382 " --> pdb=" O LYS A 421 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ALA A 329 " --> pdb=" O CYS A 418 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N GLN A 293 " --> pdb=" O SER A 334 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'A' and resid 374 through 378 removed outlier: 3.879A pdb=" N PHE A 382 " --> pdb=" O LYS A 421 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ALA A 329 " --> pdb=" O CYS A 418 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N GLN A 293 " --> pdb=" O SER A 334 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N ASN A 301 " --> pdb=" O ILE A 323 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N ILE A 323 " --> pdb=" O ASN A 301 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N THR A 303 " --> pdb=" O GLY A 321 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N GLN A 315 " --> pdb=" O ILE A 309 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'A' and resid 374 through 378 removed outlier: 3.879A pdb=" N PHE A 382 " --> pdb=" O LYS A 421 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ALA A 329 " --> pdb=" O CYS A 418 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N GLN A 293 " --> pdb=" O SER A 334 " (cutoff:3.500A) removed outlier: 10.728A pdb=" N VAL A 286 " --> pdb=" O THR A 455 " (cutoff:3.500A) removed outlier: 10.818A pdb=" N THR A 455 " --> pdb=" O VAL A 286 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N PHE A 288 " --> pdb=" O ILE A 453 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N ILE A 453 " --> pdb=" O PHE A 288 " (cutoff:3.500A) removed outlier: 10.446A pdb=" N THR A 290 " --> pdb=" O GLY A 451 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N GLY A 451 " --> pdb=" O THR A 290 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N ASN A 300 " --> pdb=" O GLY A 441 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N GLY A 441 " --> pdb=" O ASN A 300 " (cutoff:3.500A) removed outlier: 6.629A pdb=" N LEU A 260 " --> pdb=" O THR A 450 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'A' and resid 374 through 378 removed outlier: 3.879A pdb=" N PHE A 382 " --> pdb=" O LYS A 421 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ALA A 329 " --> pdb=" O CYS A 418 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N GLN A 293 " --> pdb=" O SER A 334 " (cutoff:3.500A) removed outlier: 10.728A pdb=" N VAL A 286 " --> pdb=" O THR A 455 " (cutoff:3.500A) removed outlier: 10.818A pdb=" N THR A 455 " --> pdb=" O VAL A 286 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N PHE A 288 " --> pdb=" O ILE A 453 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N ILE A 453 " --> pdb=" O PHE A 288 " (cutoff:3.500A) removed outlier: 10.446A pdb=" N THR A 290 " --> pdb=" O GLY A 451 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N GLY A 451 " --> pdb=" O THR A 290 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N ASN A 300 " --> pdb=" O GLY A 441 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N GLY A 441 " --> pdb=" O ASN A 300 " (cutoff:3.500A) removed outlier: 6.416A pdb=" N ILE A 358 " --> pdb=" O GLU A 466 " (cutoff:3.500A) removed outlier: 7.573A pdb=" N PHE A 468 " --> pdb=" O ILE A 358 " (cutoff:3.500A) removed outlier: 6.282A pdb=" N ARG A 360 " --> pdb=" O PHE A 468 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'A' and resid 393 through 395 removed outlier: 6.416A pdb=" N ILE A 358 " --> pdb=" O GLU A 466 " (cutoff:3.500A) removed outlier: 7.573A pdb=" N PHE A 468 " --> pdb=" O ILE A 358 " (cutoff:3.500A) removed outlier: 6.282A pdb=" N ARG A 360 " --> pdb=" O PHE A 468 " (cutoff:3.500A) removed outlier: 6.629A pdb=" N LEU A 260 " --> pdb=" O THR A 450 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'A' and resid 393 through 395 removed outlier: 6.416A pdb=" N ILE A 358 " --> pdb=" O GLU A 466 " (cutoff:3.500A) removed outlier: 7.573A pdb=" N PHE A 468 " --> pdb=" O ILE A 358 " (cutoff:3.500A) removed outlier: 6.282A pdb=" N ARG A 360 " --> pdb=" O PHE A 468 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N GLY A 441 " --> pdb=" O ASN A 300 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N ASN A 300 " --> pdb=" O GLY A 441 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N GLY A 451 " --> pdb=" O THR A 290 " (cutoff:3.500A) removed outlier: 10.446A pdb=" N THR A 290 " --> pdb=" O GLY A 451 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N ILE A 453 " --> pdb=" O PHE A 288 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N PHE A 288 " --> pdb=" O ILE A 453 " (cutoff:3.500A) removed outlier: 10.818A pdb=" N THR A 455 " --> pdb=" O VAL A 286 " (cutoff:3.500A) removed outlier: 10.728A pdb=" N VAL A 286 " --> pdb=" O THR A 455 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'A' and resid 393 through 395 removed outlier: 6.416A pdb=" N ILE A 358 " --> pdb=" O GLU A 466 " (cutoff:3.500A) removed outlier: 7.573A pdb=" N PHE A 468 " --> pdb=" O ILE A 358 " (cutoff:3.500A) removed outlier: 6.282A pdb=" N ARG A 360 " --> pdb=" O PHE A 468 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N GLY A 441 " --> pdb=" O ASN A 300 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N ASN A 300 " --> pdb=" O GLY A 441 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N GLY A 451 " --> pdb=" O THR A 290 " (cutoff:3.500A) removed outlier: 10.446A pdb=" N THR A 290 " --> pdb=" O GLY A 451 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N ILE A 453 " --> pdb=" O PHE A 288 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N PHE A 288 " --> pdb=" O ILE A 453 " (cutoff:3.500A) removed outlier: 10.818A pdb=" N THR A 455 " --> pdb=" O VAL A 286 " (cutoff:3.500A) removed outlier: 10.728A pdb=" N VAL A 286 " --> pdb=" O THR A 455 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N ASN A 301 " --> pdb=" O ILE A 323 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N ILE A 323 " --> pdb=" O ASN A 301 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N THR A 303 " --> pdb=" O GLY A 321 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N GLN A 315 " --> pdb=" O ILE A 309 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'A' and resid 393 through 395 removed outlier: 6.416A pdb=" N ILE A 358 " --> pdb=" O GLU A 466 " (cutoff:3.500A) removed outlier: 7.573A pdb=" N PHE A 468 " --> pdb=" O ILE A 358 " (cutoff:3.500A) removed outlier: 6.282A pdb=" N ARG A 360 " --> pdb=" O PHE A 468 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N GLY A 441 " --> pdb=" O ASN A 300 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N ASN A 300 " --> pdb=" O GLY A 441 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N GLY A 451 " --> pdb=" O THR A 290 " (cutoff:3.500A) removed outlier: 10.446A pdb=" N THR A 290 " --> pdb=" O GLY A 451 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N ILE A 453 " --> pdb=" O PHE A 288 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N PHE A 288 " --> pdb=" O ILE A 453 " (cutoff:3.500A) removed outlier: 10.818A pdb=" N THR A 455 " --> pdb=" O VAL A 286 " (cutoff:3.500A) removed outlier: 10.728A pdb=" N VAL A 286 " --> pdb=" O THR A 455 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N GLN A 293 " --> pdb=" O SER A 334 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ALA A 329 " --> pdb=" O CYS A 418 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N PHE A 382 " --> pdb=" O LYS A 421 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'H' and resid 494 through 498 Processing sheet with id=AG8, first strand: chain 'H' and resid 45 through 47 Processing sheet with id=AG9, first strand: chain 'H' and resid 75 through 76 Processing sheet with id=AH1, first strand: chain 'H' and resid 91 through 94 Processing sheet with id=AH2, first strand: chain 'H' and resid 169 through 177 Processing sheet with id=AH3, first strand: chain 'H' and resid 200 through 203 removed outlier: 6.218A pdb=" N ALA H 200 " --> pdb=" O ALA H 433 " (cutoff:3.500A) removed outlier: 7.202A pdb=" N TYR H 435 " --> pdb=" O ALA H 200 " (cutoff:3.500A) removed outlier: 6.583A pdb=" N THR H 202 " --> pdb=" O TYR H 435 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'H' and resid 259 through 260 removed outlier: 6.743A pdb=" N LEU H 260 " --> pdb=" O THR H 450 " (cutoff:3.500A) removed outlier: 5.274A pdb=" N GLY H 441 " --> pdb=" O ASN H 300 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N ASN H 300 " --> pdb=" O GLY H 441 " (cutoff:3.500A) removed outlier: 6.534A pdb=" N GLY H 451 " --> pdb=" O THR H 290 " (cutoff:3.500A) removed outlier: 10.605A pdb=" N THR H 290 " --> pdb=" O GLY H 451 " (cutoff:3.500A) removed outlier: 11.909A pdb=" N ILE H 453 " --> pdb=" O PHE H 288 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N PHE H 288 " --> pdb=" O ILE H 453 " (cutoff:3.500A) removed outlier: 10.874A pdb=" N THR H 455 " --> pdb=" O VAL H 286 " (cutoff:3.500A) removed outlier: 10.778A pdb=" N VAL H 286 " --> pdb=" O THR H 455 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'H' and resid 259 through 260 removed outlier: 6.743A pdb=" N LEU H 260 " --> pdb=" O THR H 450 " (cutoff:3.500A) removed outlier: 5.274A pdb=" N GLY H 441 " --> pdb=" O ASN H 300 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N ASN H 300 " --> pdb=" O GLY H 441 " (cutoff:3.500A) removed outlier: 6.534A pdb=" N GLY H 451 " --> pdb=" O THR H 290 " (cutoff:3.500A) removed outlier: 10.605A pdb=" N THR H 290 " --> pdb=" O GLY H 451 " (cutoff:3.500A) removed outlier: 11.909A pdb=" N ILE H 453 " --> pdb=" O PHE H 288 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N PHE H 288 " --> pdb=" O ILE H 453 " (cutoff:3.500A) removed outlier: 10.874A pdb=" N THR H 455 " --> pdb=" O VAL H 286 " (cutoff:3.500A) removed outlier: 10.778A pdb=" N VAL H 286 " --> pdb=" O THR H 455 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N ASN H 301 " --> pdb=" O ILE H 323A" (cutoff:3.500A) removed outlier: 4.054A pdb=" N ASP H 322 " --> pdb=" O THR H 303 " (cutoff:3.500A) removed outlier: 5.683A pdb=" N LYS H 305 " --> pdb=" O THR H 320 " (cutoff:3.500A) removed outlier: 5.336A pdb=" N THR H 320 " --> pdb=" O LYS H 305 " (cutoff:3.500A) removed outlier: 6.967A pdb=" N ILE H 307 " --> pdb=" O TYR H 318 " (cutoff:3.500A) removed outlier: 5.624A pdb=" N TYR H 318 " --> pdb=" O ILE H 307 " (cutoff:3.500A) removed outlier: 6.555A pdb=" N ILE H 309 " --> pdb=" O TRP H 316 " (cutoff:3.500A) removed outlier: 7.219A pdb=" N TRP H 316 " --> pdb=" O ILE H 309 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'H' and resid 259 through 260 removed outlier: 6.743A pdb=" N LEU H 260 " --> pdb=" O THR H 450 " (cutoff:3.500A) removed outlier: 6.417A pdb=" N ILE H 358 " --> pdb=" O GLU H 466 " (cutoff:3.500A) removed outlier: 7.546A pdb=" N PHE H 468 " --> pdb=" O ILE H 358 " (cutoff:3.500A) removed outlier: 6.250A pdb=" N ARG H 360 " --> pdb=" O PHE H 468 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'H' and resid 259 through 260 removed outlier: 6.743A pdb=" N LEU H 260 " --> pdb=" O THR H 450 " (cutoff:3.500A) removed outlier: 5.274A pdb=" N GLY H 441 " --> pdb=" O ASN H 300 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N ASN H 300 " --> pdb=" O GLY H 441 " (cutoff:3.500A) removed outlier: 6.534A pdb=" N GLY H 451 " --> pdb=" O THR H 290 " (cutoff:3.500A) removed outlier: 10.605A pdb=" N THR H 290 " --> pdb=" O GLY H 451 " (cutoff:3.500A) removed outlier: 11.909A pdb=" N ILE H 453 " --> pdb=" O PHE H 288 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N PHE H 288 " --> pdb=" O ILE H 453 " (cutoff:3.500A) removed outlier: 10.874A pdb=" N THR H 455 " --> pdb=" O VAL H 286 " (cutoff:3.500A) removed outlier: 10.778A pdb=" N VAL H 286 " --> pdb=" O THR H 455 " (cutoff:3.500A) removed outlier: 6.505A pdb=" N GLN H 293 " --> pdb=" O SER H 334 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N ALA H 329 " --> pdb=" O CYS H 418 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N PHE H 382 " --> pdb=" O LYS H 421 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'H' and resid 271 through 274 removed outlier: 10.778A pdb=" N VAL H 286 " --> pdb=" O THR H 455 " (cutoff:3.500A) removed outlier: 10.874A pdb=" N THR H 455 " --> pdb=" O VAL H 286 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N PHE H 288 " --> pdb=" O ILE H 453 " (cutoff:3.500A) removed outlier: 11.909A pdb=" N ILE H 453 " --> pdb=" O PHE H 288 " (cutoff:3.500A) removed outlier: 10.605A pdb=" N THR H 290 " --> pdb=" O GLY H 451 " (cutoff:3.500A) removed outlier: 6.534A pdb=" N GLY H 451 " --> pdb=" O THR H 290 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N ASN H 300 " --> pdb=" O GLY H 441 " (cutoff:3.500A) removed outlier: 5.274A pdb=" N GLY H 441 " --> pdb=" O ASN H 300 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU H 260 " --> pdb=" O THR H 450 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'H' and resid 271 through 274 removed outlier: 6.505A pdb=" N GLN H 293 " --> pdb=" O SER H 334 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N ALA H 329 " --> pdb=" O CYS H 418 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N PHE H 382 " --> pdb=" O LYS H 421 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'H' and resid 271 through 274 removed outlier: 10.778A pdb=" N VAL H 286 " --> pdb=" O THR H 455 " (cutoff:3.500A) removed outlier: 10.874A pdb=" N THR H 455 " --> pdb=" O VAL H 286 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N PHE H 288 " --> pdb=" O ILE H 453 " (cutoff:3.500A) removed outlier: 11.909A pdb=" N ILE H 453 " --> pdb=" O PHE H 288 " (cutoff:3.500A) removed outlier: 10.605A pdb=" N THR H 290 " --> pdb=" O GLY H 451 " (cutoff:3.500A) removed outlier: 6.534A pdb=" N GLY H 451 " --> pdb=" O THR H 290 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N ASN H 300 " --> pdb=" O GLY H 441 " (cutoff:3.500A) removed outlier: 5.274A pdb=" N GLY H 441 " --> pdb=" O ASN H 300 " (cutoff:3.500A) removed outlier: 6.417A pdb=" N ILE H 358 " --> pdb=" O GLU H 466 " (cutoff:3.500A) removed outlier: 7.546A pdb=" N PHE H 468 " --> pdb=" O ILE H 358 " (cutoff:3.500A) removed outlier: 6.250A pdb=" N ARG H 360 " --> pdb=" O PHE H 468 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'H' and resid 315 through 323A removed outlier: 7.219A pdb=" N TRP H 316 " --> pdb=" O ILE H 309 " (cutoff:3.500A) removed outlier: 6.555A pdb=" N ILE H 309 " --> pdb=" O TRP H 316 " (cutoff:3.500A) removed outlier: 5.624A pdb=" N TYR H 318 " --> pdb=" O ILE H 307 " (cutoff:3.500A) removed outlier: 6.967A pdb=" N ILE H 307 " --> pdb=" O TYR H 318 " (cutoff:3.500A) removed outlier: 5.336A pdb=" N THR H 320 " --> pdb=" O LYS H 305 " (cutoff:3.500A) removed outlier: 5.683A pdb=" N LYS H 305 " --> pdb=" O THR H 320 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N ASP H 322 " --> pdb=" O THR H 303 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N ASN H 301 " --> pdb=" O ILE H 323A" (cutoff:3.500A) removed outlier: 10.778A pdb=" N VAL H 286 " --> pdb=" O THR H 455 " (cutoff:3.500A) removed outlier: 10.874A pdb=" N THR H 455 " --> pdb=" O VAL H 286 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N PHE H 288 " --> pdb=" O ILE H 453 " (cutoff:3.500A) removed outlier: 11.909A pdb=" N ILE H 453 " --> pdb=" O PHE H 288 " (cutoff:3.500A) removed outlier: 10.605A pdb=" N THR H 290 " --> pdb=" O GLY H 451 " (cutoff:3.500A) removed outlier: 6.534A pdb=" N GLY H 451 " --> pdb=" O THR H 290 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N ASN H 300 " --> pdb=" O GLY H 441 " (cutoff:3.500A) removed outlier: 5.274A pdb=" N GLY H 441 " --> pdb=" O ASN H 300 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU H 260 " --> pdb=" O THR H 450 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'H' and resid 315 through 323A removed outlier: 7.219A pdb=" N TRP H 316 " --> pdb=" O ILE H 309 " (cutoff:3.500A) removed outlier: 6.555A pdb=" N ILE H 309 " --> pdb=" O TRP H 316 " (cutoff:3.500A) removed outlier: 5.624A pdb=" N TYR H 318 " --> pdb=" O ILE H 307 " (cutoff:3.500A) removed outlier: 6.967A pdb=" N ILE H 307 " --> pdb=" O TYR H 318 " (cutoff:3.500A) removed outlier: 5.336A pdb=" N THR H 320 " --> pdb=" O LYS H 305 " (cutoff:3.500A) removed outlier: 5.683A pdb=" N LYS H 305 " --> pdb=" O THR H 320 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N ASP H 322 " --> pdb=" O THR H 303 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N ASN H 301 " --> pdb=" O ILE H 323A" (cutoff:3.500A) removed outlier: 6.505A pdb=" N GLN H 293 " --> pdb=" O SER H 334 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N ALA H 329 " --> pdb=" O CYS H 418 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N PHE H 382 " --> pdb=" O LYS H 421 " (cutoff:3.500A) Processing sheet with id=AI4, first strand: chain 'H' and resid 315 through 323A removed outlier: 7.219A pdb=" N TRP H 316 " --> pdb=" O ILE H 309 " (cutoff:3.500A) removed outlier: 6.555A pdb=" N ILE H 309 " --> pdb=" O TRP H 316 " (cutoff:3.500A) removed outlier: 5.624A pdb=" N TYR H 318 " --> pdb=" O ILE H 307 " (cutoff:3.500A) removed outlier: 6.967A pdb=" N ILE H 307 " --> pdb=" O TYR H 318 " (cutoff:3.500A) removed outlier: 5.336A pdb=" N THR H 320 " --> pdb=" O LYS H 305 " (cutoff:3.500A) removed outlier: 5.683A pdb=" N LYS H 305 " --> pdb=" O THR H 320 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N ASP H 322 " --> pdb=" O THR H 303 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N ASN H 301 " --> pdb=" O ILE H 323A" (cutoff:3.500A) removed outlier: 10.778A pdb=" N VAL H 286 " --> pdb=" O THR H 455 " (cutoff:3.500A) removed outlier: 10.874A pdb=" N THR H 455 " --> pdb=" O VAL H 286 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N PHE H 288 " --> pdb=" O ILE H 453 " (cutoff:3.500A) removed outlier: 11.909A pdb=" N ILE H 453 " --> pdb=" O PHE H 288 " (cutoff:3.500A) removed outlier: 10.605A pdb=" N THR H 290 " --> pdb=" O GLY H 451 " (cutoff:3.500A) removed outlier: 6.534A pdb=" N GLY H 451 " --> pdb=" O THR H 290 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N ASN H 300 " --> pdb=" O GLY H 441 " (cutoff:3.500A) removed outlier: 5.274A pdb=" N GLY H 441 " --> pdb=" O ASN H 300 " (cutoff:3.500A) removed outlier: 6.417A pdb=" N ILE H 358 " --> pdb=" O GLU H 466 " (cutoff:3.500A) removed outlier: 7.546A pdb=" N PHE H 468 " --> pdb=" O ILE H 358 " (cutoff:3.500A) removed outlier: 6.250A pdb=" N ARG H 360 " --> pdb=" O PHE H 468 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'H' and resid 374 through 378 removed outlier: 4.098A pdb=" N PHE H 382 " --> pdb=" O LYS H 421 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N ALA H 329 " --> pdb=" O CYS H 418 " (cutoff:3.500A) removed outlier: 6.505A pdb=" N GLN H 293 " --> pdb=" O SER H 334 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'H' and resid 374 through 378 removed outlier: 4.098A pdb=" N PHE H 382 " --> pdb=" O LYS H 421 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N ALA H 329 " --> pdb=" O CYS H 418 " (cutoff:3.500A) removed outlier: 6.505A pdb=" N GLN H 293 " --> pdb=" O SER H 334 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N ASN H 301 " --> pdb=" O ILE H 323A" (cutoff:3.500A) removed outlier: 4.054A pdb=" N ASP H 322 " --> pdb=" O THR H 303 " (cutoff:3.500A) removed outlier: 5.683A pdb=" N LYS H 305 " --> pdb=" O THR H 320 " (cutoff:3.500A) removed outlier: 5.336A pdb=" N THR H 320 " --> pdb=" O LYS H 305 " (cutoff:3.500A) removed outlier: 6.967A pdb=" N ILE H 307 " --> pdb=" O TYR H 318 " (cutoff:3.500A) removed outlier: 5.624A pdb=" N TYR H 318 " --> pdb=" O ILE H 307 " (cutoff:3.500A) removed outlier: 6.555A pdb=" N ILE H 309 " --> pdb=" O TRP H 316 " (cutoff:3.500A) removed outlier: 7.219A pdb=" N TRP H 316 " --> pdb=" O ILE H 309 " (cutoff:3.500A) Processing sheet with id=AI7, first strand: chain 'H' and resid 374 through 378 removed outlier: 4.098A pdb=" N PHE H 382 " --> pdb=" O LYS H 421 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N ALA H 329 " --> pdb=" O CYS H 418 " (cutoff:3.500A) removed outlier: 6.505A pdb=" N GLN H 293 " --> pdb=" O SER H 334 " (cutoff:3.500A) removed outlier: 10.778A pdb=" N VAL H 286 " --> pdb=" O THR H 455 " (cutoff:3.500A) removed outlier: 10.874A pdb=" N THR H 455 " --> pdb=" O VAL H 286 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N PHE H 288 " --> pdb=" O ILE H 453 " (cutoff:3.500A) removed outlier: 11.909A pdb=" N ILE H 453 " --> pdb=" O PHE H 288 " (cutoff:3.500A) removed outlier: 10.605A pdb=" N THR H 290 " --> pdb=" O GLY H 451 " (cutoff:3.500A) removed outlier: 6.534A pdb=" N GLY H 451 " --> pdb=" O THR H 290 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N ASN H 300 " --> pdb=" O GLY H 441 " (cutoff:3.500A) removed outlier: 5.274A pdb=" N GLY H 441 " --> pdb=" O ASN H 300 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU H 260 " --> pdb=" O THR H 450 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'H' and resid 374 through 378 removed outlier: 4.098A pdb=" N PHE H 382 " --> pdb=" O LYS H 421 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N ALA H 329 " --> pdb=" O CYS H 418 " (cutoff:3.500A) removed outlier: 6.505A pdb=" N GLN H 293 " --> pdb=" O SER H 334 " (cutoff:3.500A) removed outlier: 10.778A pdb=" N VAL H 286 " --> pdb=" O THR H 455 " (cutoff:3.500A) removed outlier: 10.874A pdb=" N THR H 455 " --> pdb=" O VAL H 286 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N PHE H 288 " --> pdb=" O ILE H 453 " (cutoff:3.500A) removed outlier: 11.909A pdb=" N ILE H 453 " --> pdb=" O PHE H 288 " (cutoff:3.500A) removed outlier: 10.605A pdb=" N THR H 290 " --> pdb=" O GLY H 451 " (cutoff:3.500A) removed outlier: 6.534A pdb=" N GLY H 451 " --> pdb=" O THR H 290 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N ASN H 300 " --> pdb=" O GLY H 441 " (cutoff:3.500A) removed outlier: 5.274A pdb=" N GLY H 441 " --> pdb=" O ASN H 300 " (cutoff:3.500A) removed outlier: 6.417A pdb=" N ILE H 358 " --> pdb=" O GLU H 466 " (cutoff:3.500A) removed outlier: 7.546A pdb=" N PHE H 468 " --> pdb=" O ILE H 358 " (cutoff:3.500A) removed outlier: 6.250A pdb=" N ARG H 360 " --> pdb=" O PHE H 468 " (cutoff:3.500A) Processing sheet with id=AI9, first strand: chain 'H' and resid 393 through 395 removed outlier: 6.417A pdb=" N ILE H 358 " --> pdb=" O GLU H 466 " (cutoff:3.500A) removed outlier: 7.546A pdb=" N PHE H 468 " --> pdb=" O ILE H 358 " (cutoff:3.500A) removed outlier: 6.250A pdb=" N ARG H 360 " --> pdb=" O PHE H 468 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU H 260 " --> pdb=" O THR H 450 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'H' and resid 393 through 395 removed outlier: 6.417A pdb=" N ILE H 358 " --> pdb=" O GLU H 466 " (cutoff:3.500A) removed outlier: 7.546A pdb=" N PHE H 468 " --> pdb=" O ILE H 358 " (cutoff:3.500A) removed outlier: 6.250A pdb=" N ARG H 360 " --> pdb=" O PHE H 468 " (cutoff:3.500A) removed outlier: 5.274A pdb=" N GLY H 441 " --> pdb=" O ASN H 300 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N ASN H 300 " --> pdb=" O GLY H 441 " (cutoff:3.500A) removed outlier: 6.534A pdb=" N GLY H 451 " --> pdb=" O THR H 290 " (cutoff:3.500A) removed outlier: 10.605A pdb=" N THR H 290 " --> pdb=" O GLY H 451 " (cutoff:3.500A) removed outlier: 11.909A pdb=" N ILE H 453 " --> pdb=" O PHE H 288 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N PHE H 288 " --> pdb=" O ILE H 453 " (cutoff:3.500A) removed outlier: 10.874A pdb=" N THR H 455 " --> pdb=" O VAL H 286 " (cutoff:3.500A) removed outlier: 10.778A pdb=" N VAL H 286 " --> pdb=" O THR H 455 " (cutoff:3.500A) Processing sheet with id=AJ2, first strand: chain 'H' and resid 393 through 395 removed outlier: 6.417A pdb=" N ILE H 358 " --> pdb=" O GLU H 466 " (cutoff:3.500A) removed outlier: 7.546A pdb=" N PHE H 468 " --> pdb=" O ILE H 358 " (cutoff:3.500A) removed outlier: 6.250A pdb=" N ARG H 360 " --> pdb=" O PHE H 468 " (cutoff:3.500A) removed outlier: 5.274A pdb=" N GLY H 441 " --> pdb=" O ASN H 300 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N ASN H 300 " --> pdb=" O GLY H 441 " (cutoff:3.500A) removed outlier: 6.534A pdb=" N GLY H 451 " --> pdb=" O THR H 290 " (cutoff:3.500A) removed outlier: 10.605A pdb=" N THR H 290 " --> pdb=" O GLY H 451 " (cutoff:3.500A) removed outlier: 11.909A pdb=" N ILE H 453 " --> pdb=" O PHE H 288 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N PHE H 288 " --> pdb=" O ILE H 453 " (cutoff:3.500A) removed outlier: 10.874A pdb=" N THR H 455 " --> pdb=" O VAL H 286 " (cutoff:3.500A) removed outlier: 10.778A pdb=" N VAL H 286 " --> pdb=" O THR H 455 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N ASN H 301 " --> pdb=" O ILE H 323A" (cutoff:3.500A) removed outlier: 4.054A pdb=" N ASP H 322 " --> pdb=" O THR H 303 " (cutoff:3.500A) removed outlier: 5.683A pdb=" N LYS H 305 " --> pdb=" O THR H 320 " (cutoff:3.500A) removed outlier: 5.336A pdb=" N THR H 320 " --> pdb=" O LYS H 305 " (cutoff:3.500A) removed outlier: 6.967A pdb=" N ILE H 307 " --> pdb=" O TYR H 318 " (cutoff:3.500A) removed outlier: 5.624A pdb=" N TYR H 318 " --> pdb=" O ILE H 307 " (cutoff:3.500A) removed outlier: 6.555A pdb=" N ILE H 309 " --> pdb=" O TRP H 316 " (cutoff:3.500A) removed outlier: 7.219A pdb=" N TRP H 316 " --> pdb=" O ILE H 309 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'H' and resid 393 through 395 removed outlier: 6.417A pdb=" N ILE H 358 " --> pdb=" O GLU H 466 " (cutoff:3.500A) removed outlier: 7.546A pdb=" N PHE H 468 " --> pdb=" O ILE H 358 " (cutoff:3.500A) removed outlier: 6.250A pdb=" N ARG H 360 " --> pdb=" O PHE H 468 " (cutoff:3.500A) removed outlier: 5.274A pdb=" N GLY H 441 " --> pdb=" O ASN H 300 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N ASN H 300 " --> pdb=" O GLY H 441 " (cutoff:3.500A) removed outlier: 6.534A pdb=" N GLY H 451 " --> pdb=" O THR H 290 " (cutoff:3.500A) removed outlier: 10.605A pdb=" N THR H 290 " --> pdb=" O GLY H 451 " (cutoff:3.500A) removed outlier: 11.909A pdb=" N ILE H 453 " --> pdb=" O PHE H 288 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N PHE H 288 " --> pdb=" O ILE H 453 " (cutoff:3.500A) removed outlier: 10.874A pdb=" N THR H 455 " --> pdb=" O VAL H 286 " (cutoff:3.500A) removed outlier: 10.778A pdb=" N VAL H 286 " --> pdb=" O THR H 455 " (cutoff:3.500A) removed outlier: 6.505A pdb=" N GLN H 293 " --> pdb=" O SER H 334 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N ALA H 329 " --> pdb=" O CYS H 418 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N PHE H 382 " --> pdb=" O LYS H 421 " (cutoff:3.500A) Processing sheet with id=AJ4, first strand: chain 'H' and resid 259 through 260 removed outlier: 6.743A pdb=" N LEU H 260 " --> pdb=" O THR H 450 " (cutoff:3.500A) removed outlier: 5.274A pdb=" N GLY H 441 " --> pdb=" O ASN H 300 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N ASN H 300 " --> pdb=" O GLY H 441 " (cutoff:3.500A) removed outlier: 6.534A pdb=" N GLY H 451 " --> pdb=" O THR H 290 " (cutoff:3.500A) removed outlier: 10.605A pdb=" N THR H 290 " --> pdb=" O GLY H 451 " (cutoff:3.500A) removed outlier: 11.909A pdb=" N ILE H 453 " --> pdb=" O PHE H 288 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N PHE H 288 " --> pdb=" O ILE H 453 " (cutoff:3.500A) removed outlier: 10.874A pdb=" N THR H 455 " --> pdb=" O VAL H 286 " (cutoff:3.500A) removed outlier: 10.778A pdb=" N VAL H 286 " --> pdb=" O THR H 455 " (cutoff:3.500A) Processing sheet with id=AJ5, first strand: chain 'H' and resid 259 through 260 removed outlier: 6.743A pdb=" N LEU H 260 " --> pdb=" O THR H 450 " (cutoff:3.500A) removed outlier: 5.274A pdb=" N GLY H 441 " --> pdb=" O ASN H 300 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N ASN H 300 " --> pdb=" O GLY H 441 " (cutoff:3.500A) removed outlier: 6.534A pdb=" N GLY H 451 " --> pdb=" O THR H 290 " (cutoff:3.500A) removed outlier: 10.605A pdb=" N THR H 290 " --> pdb=" O GLY H 451 " (cutoff:3.500A) removed outlier: 11.909A pdb=" N ILE H 453 " --> pdb=" O PHE H 288 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N PHE H 288 " --> pdb=" O ILE H 453 " (cutoff:3.500A) removed outlier: 10.874A pdb=" N THR H 455 " --> pdb=" O VAL H 286 " (cutoff:3.500A) removed outlier: 10.778A pdb=" N VAL H 286 " --> pdb=" O THR H 455 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N ASN H 301 " --> pdb=" O ILE H 323A" (cutoff:3.500A) removed outlier: 4.054A pdb=" N ASP H 322 " --> pdb=" O THR H 303 " (cutoff:3.500A) removed outlier: 5.683A pdb=" N LYS H 305 " --> pdb=" O THR H 320 " (cutoff:3.500A) removed outlier: 5.336A pdb=" N THR H 320 " --> pdb=" O LYS H 305 " (cutoff:3.500A) removed outlier: 6.967A pdb=" N ILE H 307 " --> pdb=" O TYR H 318 " (cutoff:3.500A) removed outlier: 5.624A pdb=" N TYR H 318 " --> pdb=" O ILE H 307 " (cutoff:3.500A) removed outlier: 6.555A pdb=" N ILE H 309 " --> pdb=" O TRP H 316 " (cutoff:3.500A) removed outlier: 7.219A pdb=" N TRP H 316 " --> pdb=" O ILE H 309 " (cutoff:3.500A) Processing sheet with id=AJ6, first strand: chain 'H' and resid 259 through 260 removed outlier: 6.743A pdb=" N LEU H 260 " --> pdb=" O THR H 450 " (cutoff:3.500A) removed outlier: 6.417A pdb=" N ILE H 358 " --> pdb=" O GLU H 466 " (cutoff:3.500A) removed outlier: 7.546A pdb=" N PHE H 468 " --> pdb=" O ILE H 358 " (cutoff:3.500A) removed outlier: 6.250A pdb=" N ARG H 360 " --> pdb=" O PHE H 468 " (cutoff:3.500A) Processing sheet with id=AJ7, first strand: chain 'H' and resid 259 through 260 removed outlier: 6.743A pdb=" N LEU H 260 " --> pdb=" O THR H 450 " (cutoff:3.500A) removed outlier: 5.274A pdb=" N GLY H 441 " --> pdb=" O ASN H 300 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N ASN H 300 " --> pdb=" O GLY H 441 " (cutoff:3.500A) removed outlier: 6.534A pdb=" N GLY H 451 " --> pdb=" O THR H 290 " (cutoff:3.500A) removed outlier: 10.605A pdb=" N THR H 290 " --> pdb=" O GLY H 451 " (cutoff:3.500A) removed outlier: 11.909A pdb=" N ILE H 453 " --> pdb=" O PHE H 288 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N PHE H 288 " --> pdb=" O ILE H 453 " (cutoff:3.500A) removed outlier: 10.874A pdb=" N THR H 455 " --> pdb=" O VAL H 286 " (cutoff:3.500A) removed outlier: 10.778A pdb=" N VAL H 286 " --> pdb=" O THR H 455 " (cutoff:3.500A) removed outlier: 6.505A pdb=" N GLN H 293 " --> pdb=" O SER H 334 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N ALA H 329 " --> pdb=" O CYS H 418 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N PHE H 382 " --> pdb=" O LYS H 421 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 'H' and resid 271 through 274 removed outlier: 10.778A pdb=" N VAL H 286 " --> pdb=" O THR H 455 " (cutoff:3.500A) removed outlier: 10.874A pdb=" N THR H 455 " --> pdb=" O VAL H 286 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N PHE H 288 " --> pdb=" O ILE H 453 " (cutoff:3.500A) removed outlier: 11.909A pdb=" N ILE H 453 " --> pdb=" O PHE H 288 " (cutoff:3.500A) removed outlier: 10.605A pdb=" N THR H 290 " --> pdb=" O GLY H 451 " (cutoff:3.500A) removed outlier: 6.534A pdb=" N GLY H 451 " --> pdb=" O THR H 290 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N ASN H 300 " --> pdb=" O GLY H 441 " (cutoff:3.500A) removed outlier: 5.274A pdb=" N GLY H 441 " --> pdb=" O ASN H 300 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU H 260 " --> pdb=" O THR H 450 " (cutoff:3.500A) Processing sheet with id=AJ9, first strand: chain 'H' and resid 271 through 274 removed outlier: 6.505A pdb=" N GLN H 293 " --> pdb=" O SER H 334 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N ALA H 329 " --> pdb=" O CYS H 418 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N PHE H 382 " --> pdb=" O LYS H 421 " (cutoff:3.500A) Processing sheet with id=AK1, first strand: chain 'H' and resid 271 through 274 removed outlier: 10.778A pdb=" N VAL H 286 " --> pdb=" O THR H 455 " (cutoff:3.500A) removed outlier: 10.874A pdb=" N THR H 455 " --> pdb=" O VAL H 286 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N PHE H 288 " --> pdb=" O ILE H 453 " (cutoff:3.500A) removed outlier: 11.909A pdb=" N ILE H 453 " --> pdb=" O PHE H 288 " (cutoff:3.500A) removed outlier: 10.605A pdb=" N THR H 290 " --> pdb=" O GLY H 451 " (cutoff:3.500A) removed outlier: 6.534A pdb=" N GLY H 451 " --> pdb=" O THR H 290 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N ASN H 300 " --> pdb=" O GLY H 441 " (cutoff:3.500A) removed outlier: 5.274A pdb=" N GLY H 441 " --> pdb=" O ASN H 300 " (cutoff:3.500A) removed outlier: 6.417A pdb=" N ILE H 358 " --> pdb=" O GLU H 466 " (cutoff:3.500A) removed outlier: 7.546A pdb=" N PHE H 468 " --> pdb=" O ILE H 358 " (cutoff:3.500A) removed outlier: 6.250A pdb=" N ARG H 360 " --> pdb=" O PHE H 468 " (cutoff:3.500A) Processing sheet with id=AK2, first strand: chain 'H' and resid 315 through 323A removed outlier: 7.219A pdb=" N TRP H 316 " --> pdb=" O ILE H 309 " (cutoff:3.500A) removed outlier: 6.555A pdb=" N ILE H 309 " --> pdb=" O TRP H 316 " (cutoff:3.500A) removed outlier: 5.624A pdb=" N TYR H 318 " --> pdb=" O ILE H 307 " (cutoff:3.500A) removed outlier: 6.967A pdb=" N ILE H 307 " --> pdb=" O TYR H 318 " (cutoff:3.500A) removed outlier: 5.336A pdb=" N THR H 320 " --> pdb=" O LYS H 305 " (cutoff:3.500A) removed outlier: 5.683A pdb=" N LYS H 305 " --> pdb=" O THR H 320 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N ASP H 322 " --> pdb=" O THR H 303 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N ASN H 301 " --> pdb=" O ILE H 323A" (cutoff:3.500A) removed outlier: 10.778A pdb=" N VAL H 286 " --> pdb=" O THR H 455 " (cutoff:3.500A) removed outlier: 10.874A pdb=" N THR H 455 " --> pdb=" O VAL H 286 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N PHE H 288 " --> pdb=" O ILE H 453 " (cutoff:3.500A) removed outlier: 11.909A pdb=" N ILE H 453 " --> pdb=" O PHE H 288 " (cutoff:3.500A) removed outlier: 10.605A pdb=" N THR H 290 " --> pdb=" O GLY H 451 " (cutoff:3.500A) removed outlier: 6.534A pdb=" N GLY H 451 " --> pdb=" O THR H 290 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N ASN H 300 " --> pdb=" O GLY H 441 " (cutoff:3.500A) removed outlier: 5.274A pdb=" N GLY H 441 " --> pdb=" O ASN H 300 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU H 260 " --> pdb=" O THR H 450 " (cutoff:3.500A) Processing sheet with id=AK3, first strand: chain 'H' and resid 315 through 323A removed outlier: 7.219A pdb=" N TRP H 316 " --> pdb=" O ILE H 309 " (cutoff:3.500A) removed outlier: 6.555A pdb=" N ILE H 309 " --> pdb=" O TRP H 316 " (cutoff:3.500A) removed outlier: 5.624A pdb=" N TYR H 318 " --> pdb=" O ILE H 307 " (cutoff:3.500A) removed outlier: 6.967A pdb=" N ILE H 307 " --> pdb=" O TYR H 318 " (cutoff:3.500A) removed outlier: 5.336A pdb=" N THR H 320 " --> pdb=" O LYS H 305 " (cutoff:3.500A) removed outlier: 5.683A pdb=" N LYS H 305 " --> pdb=" O THR H 320 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N ASP H 322 " --> pdb=" O THR H 303 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N ASN H 301 " --> pdb=" O ILE H 323A" (cutoff:3.500A) removed outlier: 6.505A pdb=" N GLN H 293 " --> pdb=" O SER H 334 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N ALA H 329 " --> pdb=" O CYS H 418 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N PHE H 382 " --> pdb=" O LYS H 421 " (cutoff:3.500A) Processing sheet with id=AK4, first strand: chain 'H' and resid 315 through 323A removed outlier: 7.219A pdb=" N TRP H 316 " --> pdb=" O ILE H 309 " (cutoff:3.500A) removed outlier: 6.555A pdb=" N ILE H 309 " --> pdb=" O TRP H 316 " (cutoff:3.500A) removed outlier: 5.624A pdb=" N TYR H 318 " --> pdb=" O ILE H 307 " (cutoff:3.500A) removed outlier: 6.967A pdb=" N ILE H 307 " --> pdb=" O TYR H 318 " (cutoff:3.500A) removed outlier: 5.336A pdb=" N THR H 320 " --> pdb=" O LYS H 305 " (cutoff:3.500A) removed outlier: 5.683A pdb=" N LYS H 305 " --> pdb=" O THR H 320 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N ASP H 322 " --> pdb=" O THR H 303 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N ASN H 301 " --> pdb=" O ILE H 323A" (cutoff:3.500A) removed outlier: 10.778A pdb=" N VAL H 286 " --> pdb=" O THR H 455 " (cutoff:3.500A) removed outlier: 10.874A pdb=" N THR H 455 " --> pdb=" O VAL H 286 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N PHE H 288 " --> pdb=" O ILE H 453 " (cutoff:3.500A) removed outlier: 11.909A pdb=" N ILE H 453 " --> pdb=" O PHE H 288 " (cutoff:3.500A) removed outlier: 10.605A pdb=" N THR H 290 " --> pdb=" O GLY H 451 " (cutoff:3.500A) removed outlier: 6.534A pdb=" N GLY H 451 " --> pdb=" O THR H 290 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N ASN H 300 " --> pdb=" O GLY H 441 " (cutoff:3.500A) removed outlier: 5.274A pdb=" N GLY H 441 " --> pdb=" O ASN H 300 " (cutoff:3.500A) removed outlier: 6.417A pdb=" N ILE H 358 " --> pdb=" O GLU H 466 " (cutoff:3.500A) removed outlier: 7.546A pdb=" N PHE H 468 " --> pdb=" O ILE H 358 " (cutoff:3.500A) removed outlier: 6.250A pdb=" N ARG H 360 " --> pdb=" O PHE H 468 " (cutoff:3.500A) Processing sheet with id=AK5, first strand: chain 'H' and resid 374 through 378 removed outlier: 4.098A pdb=" N PHE H 382 " --> pdb=" O LYS H 421 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N ALA H 329 " --> pdb=" O CYS H 418 " (cutoff:3.500A) removed outlier: 6.505A pdb=" N GLN H 293 " --> pdb=" O SER H 334 " (cutoff:3.500A) Processing sheet with id=AK6, first strand: chain 'H' and resid 374 through 378 removed outlier: 4.098A pdb=" N PHE H 382 " --> pdb=" O LYS H 421 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N ALA H 329 " --> pdb=" O CYS H 418 " (cutoff:3.500A) removed outlier: 6.505A pdb=" N GLN H 293 " --> pdb=" O SER H 334 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N ASN H 301 " --> pdb=" O ILE H 323A" (cutoff:3.500A) removed outlier: 4.054A pdb=" N ASP H 322 " --> pdb=" O THR H 303 " (cutoff:3.500A) removed outlier: 5.683A pdb=" N LYS H 305 " --> pdb=" O THR H 320 " (cutoff:3.500A) removed outlier: 5.336A pdb=" N THR H 320 " --> pdb=" O LYS H 305 " (cutoff:3.500A) removed outlier: 6.967A pdb=" N ILE H 307 " --> pdb=" O TYR H 318 " (cutoff:3.500A) removed outlier: 5.624A pdb=" N TYR H 318 " --> pdb=" O ILE H 307 " (cutoff:3.500A) removed outlier: 6.555A pdb=" N ILE H 309 " --> pdb=" O TRP H 316 " (cutoff:3.500A) removed outlier: 7.219A pdb=" N TRP H 316 " --> pdb=" O ILE H 309 " (cutoff:3.500A) Processing sheet with id=AK7, first strand: chain 'H' and resid 374 through 378 removed outlier: 4.098A pdb=" N PHE H 382 " --> pdb=" O LYS H 421 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N ALA H 329 " --> pdb=" O CYS H 418 " (cutoff:3.500A) removed outlier: 6.505A pdb=" N GLN H 293 " --> pdb=" O SER H 334 " (cutoff:3.500A) removed outlier: 10.778A pdb=" N VAL H 286 " --> pdb=" O THR H 455 " (cutoff:3.500A) removed outlier: 10.874A pdb=" N THR H 455 " --> pdb=" O VAL H 286 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N PHE H 288 " --> pdb=" O ILE H 453 " (cutoff:3.500A) removed outlier: 11.909A pdb=" N ILE H 453 " --> pdb=" O PHE H 288 " (cutoff:3.500A) removed outlier: 10.605A pdb=" N THR H 290 " --> pdb=" O GLY H 451 " (cutoff:3.500A) removed outlier: 6.534A pdb=" N GLY H 451 " --> pdb=" O THR H 290 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N ASN H 300 " --> pdb=" O GLY H 441 " (cutoff:3.500A) removed outlier: 5.274A pdb=" N GLY H 441 " --> pdb=" O ASN H 300 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU H 260 " --> pdb=" O THR H 450 " (cutoff:3.500A) Processing sheet with id=AK8, first strand: chain 'H' and resid 374 through 378 removed outlier: 4.098A pdb=" N PHE H 382 " --> pdb=" O LYS H 421 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N ALA H 329 " --> pdb=" O CYS H 418 " (cutoff:3.500A) removed outlier: 6.505A pdb=" N GLN H 293 " --> pdb=" O SER H 334 " (cutoff:3.500A) removed outlier: 10.778A pdb=" N VAL H 286 " --> pdb=" O THR H 455 " (cutoff:3.500A) removed outlier: 10.874A pdb=" N THR H 455 " --> pdb=" O VAL H 286 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N PHE H 288 " --> pdb=" O ILE H 453 " (cutoff:3.500A) removed outlier: 11.909A pdb=" N ILE H 453 " --> pdb=" O PHE H 288 " (cutoff:3.500A) removed outlier: 10.605A pdb=" N THR H 290 " --> pdb=" O GLY H 451 " (cutoff:3.500A) removed outlier: 6.534A pdb=" N GLY H 451 " --> pdb=" O THR H 290 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N ASN H 300 " --> pdb=" O GLY H 441 " (cutoff:3.500A) removed outlier: 5.274A pdb=" N GLY H 441 " --> pdb=" O ASN H 300 " (cutoff:3.500A) removed outlier: 6.417A pdb=" N ILE H 358 " --> pdb=" O GLU H 466 " (cutoff:3.500A) removed outlier: 7.546A pdb=" N PHE H 468 " --> pdb=" O ILE H 358 " (cutoff:3.500A) removed outlier: 6.250A pdb=" N ARG H 360 " --> pdb=" O PHE H 468 " (cutoff:3.500A) Processing sheet with id=AK9, first strand: chain 'H' and resid 393 through 395 removed outlier: 6.417A pdb=" N ILE H 358 " --> pdb=" O GLU H 466 " (cutoff:3.500A) removed outlier: 7.546A pdb=" N PHE H 468 " --> pdb=" O ILE H 358 " (cutoff:3.500A) removed outlier: 6.250A pdb=" N ARG H 360 " --> pdb=" O PHE H 468 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU H 260 " --> pdb=" O THR H 450 " (cutoff:3.500A) Processing sheet with id=AL1, first strand: chain 'H' and resid 393 through 395 removed outlier: 6.417A pdb=" N ILE H 358 " --> pdb=" O GLU H 466 " (cutoff:3.500A) removed outlier: 7.546A pdb=" N PHE H 468 " --> pdb=" O ILE H 358 " (cutoff:3.500A) removed outlier: 6.250A pdb=" N ARG H 360 " --> pdb=" O PHE H 468 " (cutoff:3.500A) removed outlier: 5.274A pdb=" N GLY H 441 " --> pdb=" O ASN H 300 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N ASN H 300 " --> pdb=" O GLY H 441 " (cutoff:3.500A) removed outlier: 6.534A pdb=" N GLY H 451 " --> pdb=" O THR H 290 " (cutoff:3.500A) removed outlier: 10.605A pdb=" N THR H 290 " --> pdb=" O GLY H 451 " (cutoff:3.500A) removed outlier: 11.909A pdb=" N ILE H 453 " --> pdb=" O PHE H 288 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N PHE H 288 " --> pdb=" O ILE H 453 " (cutoff:3.500A) removed outlier: 10.874A pdb=" N THR H 455 " --> pdb=" O VAL H 286 " (cutoff:3.500A) removed outlier: 10.778A pdb=" N VAL H 286 " --> pdb=" O THR H 455 " (cutoff:3.500A) Processing sheet with id=AL2, first strand: chain 'H' and resid 393 through 395 removed outlier: 6.417A pdb=" N ILE H 358 " --> pdb=" O GLU H 466 " (cutoff:3.500A) removed outlier: 7.546A pdb=" N PHE H 468 " --> pdb=" O ILE H 358 " (cutoff:3.500A) removed outlier: 6.250A pdb=" N ARG H 360 " --> pdb=" O PHE H 468 " (cutoff:3.500A) removed outlier: 5.274A pdb=" N GLY H 441 " --> pdb=" O ASN H 300 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N ASN H 300 " --> pdb=" O GLY H 441 " (cutoff:3.500A) removed outlier: 6.534A pdb=" N GLY H 451 " --> pdb=" O THR H 290 " (cutoff:3.500A) removed outlier: 10.605A pdb=" N THR H 290 " --> pdb=" O GLY H 451 " (cutoff:3.500A) removed outlier: 11.909A pdb=" N ILE H 453 " --> pdb=" O PHE H 288 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N PHE H 288 " --> pdb=" O ILE H 453 " (cutoff:3.500A) removed outlier: 10.874A pdb=" N THR H 455 " --> pdb=" O VAL H 286 " (cutoff:3.500A) removed outlier: 10.778A pdb=" N VAL H 286 " --> pdb=" O THR H 455 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N ASN H 301 " --> pdb=" O ILE H 323A" (cutoff:3.500A) removed outlier: 4.054A pdb=" N ASP H 322 " --> pdb=" O THR H 303 " (cutoff:3.500A) removed outlier: 5.683A pdb=" N LYS H 305 " --> pdb=" O THR H 320 " (cutoff:3.500A) removed outlier: 5.336A pdb=" N THR H 320 " --> pdb=" O LYS H 305 " (cutoff:3.500A) removed outlier: 6.967A pdb=" N ILE H 307 " --> pdb=" O TYR H 318 " (cutoff:3.500A) removed outlier: 5.624A pdb=" N TYR H 318 " --> pdb=" O ILE H 307 " (cutoff:3.500A) removed outlier: 6.555A pdb=" N ILE H 309 " --> pdb=" O TRP H 316 " (cutoff:3.500A) removed outlier: 7.219A pdb=" N TRP H 316 " --> pdb=" O ILE H 309 " (cutoff:3.500A) Processing sheet with id=AL3, first strand: chain 'H' and resid 393 through 395 removed outlier: 6.417A pdb=" N ILE H 358 " --> pdb=" O GLU H 466 " (cutoff:3.500A) removed outlier: 7.546A pdb=" N PHE H 468 " --> pdb=" O ILE H 358 " (cutoff:3.500A) removed outlier: 6.250A pdb=" N ARG H 360 " --> pdb=" O PHE H 468 " (cutoff:3.500A) removed outlier: 5.274A pdb=" N GLY H 441 " --> pdb=" O ASN H 300 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N ASN H 300 " --> pdb=" O GLY H 441 " (cutoff:3.500A) removed outlier: 6.534A pdb=" N GLY H 451 " --> pdb=" O THR H 290 " (cutoff:3.500A) removed outlier: 10.605A pdb=" N THR H 290 " --> pdb=" O GLY H 451 " (cutoff:3.500A) removed outlier: 11.909A pdb=" N ILE H 453 " --> pdb=" O PHE H 288 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N PHE H 288 " --> pdb=" O ILE H 453 " (cutoff:3.500A) removed outlier: 10.874A pdb=" N THR H 455 " --> pdb=" O VAL H 286 " (cutoff:3.500A) removed outlier: 10.778A pdb=" N VAL H 286 " --> pdb=" O THR H 455 " (cutoff:3.500A) removed outlier: 6.505A pdb=" N GLN H 293 " --> pdb=" O SER H 334 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N ALA H 329 " --> pdb=" O CYS H 418 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N PHE H 382 " --> pdb=" O LYS H 421 " (cutoff:3.500A) Processing sheet with id=AL4, first strand: chain 'H' and resid 259 through 260 removed outlier: 6.743A pdb=" N LEU H 260 " --> pdb=" O THR H 450 " (cutoff:3.500A) removed outlier: 5.274A pdb=" N GLY H 441 " --> pdb=" O ASN H 300 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N ASN H 300 " --> pdb=" O GLY H 441 " (cutoff:3.500A) removed outlier: 6.534A pdb=" N GLY H 451 " --> pdb=" O THR H 290 " (cutoff:3.500A) removed outlier: 10.605A pdb=" N THR H 290 " --> pdb=" O GLY H 451 " (cutoff:3.500A) removed outlier: 11.909A pdb=" N ILE H 453 " --> pdb=" O PHE H 288 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N PHE H 288 " --> pdb=" O ILE H 453 " (cutoff:3.500A) removed outlier: 10.874A pdb=" N THR H 455 " --> pdb=" O VAL H 286 " (cutoff:3.500A) removed outlier: 10.778A pdb=" N VAL H 286 " --> pdb=" O THR H 455 " (cutoff:3.500A) Processing sheet with id=AL5, first strand: chain 'H' and resid 259 through 260 removed outlier: 6.743A pdb=" N LEU H 260 " --> pdb=" O THR H 450 " (cutoff:3.500A) removed outlier: 5.274A pdb=" N GLY H 441 " --> pdb=" O ASN H 300 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N ASN H 300 " --> pdb=" O GLY H 441 " (cutoff:3.500A) removed outlier: 6.534A pdb=" N GLY H 451 " --> pdb=" O THR H 290 " (cutoff:3.500A) removed outlier: 10.605A pdb=" N THR H 290 " --> pdb=" O GLY H 451 " (cutoff:3.500A) removed outlier: 11.909A pdb=" N ILE H 453 " --> pdb=" O PHE H 288 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N PHE H 288 " --> pdb=" O ILE H 453 " (cutoff:3.500A) removed outlier: 10.874A pdb=" N THR H 455 " --> pdb=" O VAL H 286 " (cutoff:3.500A) removed outlier: 10.778A pdb=" N VAL H 286 " --> pdb=" O THR H 455 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N ASN H 301 " --> pdb=" O ILE H 323A" (cutoff:3.500A) removed outlier: 4.054A pdb=" N ASP H 322 " --> pdb=" O THR H 303 " (cutoff:3.500A) removed outlier: 5.683A pdb=" N LYS H 305 " --> pdb=" O THR H 320 " (cutoff:3.500A) removed outlier: 5.336A pdb=" N THR H 320 " --> pdb=" O LYS H 305 " (cutoff:3.500A) removed outlier: 6.967A pdb=" N ILE H 307 " --> pdb=" O TYR H 318 " (cutoff:3.500A) removed outlier: 5.624A pdb=" N TYR H 318 " --> pdb=" O ILE H 307 " (cutoff:3.500A) removed outlier: 6.555A pdb=" N ILE H 309 " --> pdb=" O TRP H 316 " (cutoff:3.500A) removed outlier: 7.219A pdb=" N TRP H 316 " --> pdb=" O ILE H 309 " (cutoff:3.500A) Processing sheet with id=AL6, first strand: chain 'H' and resid 259 through 260 removed outlier: 6.743A pdb=" N LEU H 260 " --> pdb=" O THR H 450 " (cutoff:3.500A) removed outlier: 6.417A pdb=" N ILE H 358 " --> pdb=" O GLU H 466 " (cutoff:3.500A) removed outlier: 7.546A pdb=" N PHE H 468 " --> pdb=" O ILE H 358 " (cutoff:3.500A) removed outlier: 6.250A pdb=" N ARG H 360 " --> pdb=" O PHE H 468 " (cutoff:3.500A) Processing sheet with id=AL7, first strand: chain 'H' and resid 259 through 260 removed outlier: 6.743A pdb=" N LEU H 260 " --> pdb=" O THR H 450 " (cutoff:3.500A) removed outlier: 5.274A pdb=" N GLY H 441 " --> pdb=" O ASN H 300 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N ASN H 300 " --> pdb=" O GLY H 441 " (cutoff:3.500A) removed outlier: 6.534A pdb=" N GLY H 451 " --> pdb=" O THR H 290 " (cutoff:3.500A) removed outlier: 10.605A pdb=" N THR H 290 " --> pdb=" O GLY H 451 " (cutoff:3.500A) removed outlier: 11.909A pdb=" N ILE H 453 " --> pdb=" O PHE H 288 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N PHE H 288 " --> pdb=" O ILE H 453 " (cutoff:3.500A) removed outlier: 10.874A pdb=" N THR H 455 " --> pdb=" O VAL H 286 " (cutoff:3.500A) removed outlier: 10.778A pdb=" N VAL H 286 " --> pdb=" O THR H 455 " (cutoff:3.500A) removed outlier: 6.505A pdb=" N GLN H 293 " --> pdb=" O SER H 334 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N ALA H 329 " --> pdb=" O CYS H 418 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N PHE H 382 " --> pdb=" O LYS H 421 " (cutoff:3.500A) Processing sheet with id=AL8, first strand: chain 'H' and resid 271 through 274 removed outlier: 10.778A pdb=" N VAL H 286 " --> pdb=" O THR H 455 " (cutoff:3.500A) removed outlier: 10.874A pdb=" N THR H 455 " --> pdb=" O VAL H 286 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N PHE H 288 " --> pdb=" O ILE H 453 " (cutoff:3.500A) removed outlier: 11.909A pdb=" N ILE H 453 " --> pdb=" O PHE H 288 " (cutoff:3.500A) removed outlier: 10.605A pdb=" N THR H 290 " --> pdb=" O GLY H 451 " (cutoff:3.500A) removed outlier: 6.534A pdb=" N GLY H 451 " --> pdb=" O THR H 290 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N ASN H 300 " --> pdb=" O GLY H 441 " (cutoff:3.500A) removed outlier: 5.274A pdb=" N GLY H 441 " --> pdb=" O ASN H 300 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU H 260 " --> pdb=" O THR H 450 " (cutoff:3.500A) Processing sheet with id=AL9, first strand: chain 'H' and resid 271 through 274 removed outlier: 6.505A pdb=" N GLN H 293 " --> pdb=" O SER H 334 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N ALA H 329 " --> pdb=" O CYS H 418 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N PHE H 382 " --> pdb=" O LYS H 421 " (cutoff:3.500A) Processing sheet with id=AM1, first strand: chain 'H' and resid 271 through 274 removed outlier: 10.778A pdb=" N VAL H 286 " --> pdb=" O THR H 455 " (cutoff:3.500A) removed outlier: 10.874A pdb=" N THR H 455 " --> pdb=" O VAL H 286 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N PHE H 288 " --> pdb=" O ILE H 453 " (cutoff:3.500A) removed outlier: 11.909A pdb=" N ILE H 453 " --> pdb=" O PHE H 288 " (cutoff:3.500A) removed outlier: 10.605A pdb=" N THR H 290 " --> pdb=" O GLY H 451 " (cutoff:3.500A) removed outlier: 6.534A pdb=" N GLY H 451 " --> pdb=" O THR H 290 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N ASN H 300 " --> pdb=" O GLY H 441 " (cutoff:3.500A) removed outlier: 5.274A pdb=" N GLY H 441 " --> pdb=" O ASN H 300 " (cutoff:3.500A) removed outlier: 6.417A pdb=" N ILE H 358 " --> pdb=" O GLU H 466 " (cutoff:3.500A) removed outlier: 7.546A pdb=" N PHE H 468 " --> pdb=" O ILE H 358 " (cutoff:3.500A) removed outlier: 6.250A pdb=" N ARG H 360 " --> pdb=" O PHE H 468 " (cutoff:3.500A) Processing sheet with id=AM2, first strand: chain 'H' and resid 315 through 323A removed outlier: 7.219A pdb=" N TRP H 316 " --> pdb=" O ILE H 309 " (cutoff:3.500A) removed outlier: 6.555A pdb=" N ILE H 309 " --> pdb=" O TRP H 316 " (cutoff:3.500A) removed outlier: 5.624A pdb=" N TYR H 318 " --> pdb=" O ILE H 307 " (cutoff:3.500A) removed outlier: 6.967A pdb=" N ILE H 307 " --> pdb=" O TYR H 318 " (cutoff:3.500A) removed outlier: 5.336A pdb=" N THR H 320 " --> pdb=" O LYS H 305 " (cutoff:3.500A) removed outlier: 5.683A pdb=" N LYS H 305 " --> pdb=" O THR H 320 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N ASP H 322 " --> pdb=" O THR H 303 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N ASN H 301 " --> pdb=" O ILE H 323A" (cutoff:3.500A) removed outlier: 10.778A pdb=" N VAL H 286 " --> pdb=" O THR H 455 " (cutoff:3.500A) removed outlier: 10.874A pdb=" N THR H 455 " --> pdb=" O VAL H 286 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N PHE H 288 " --> pdb=" O ILE H 453 " (cutoff:3.500A) removed outlier: 11.909A pdb=" N ILE H 453 " --> pdb=" O PHE H 288 " (cutoff:3.500A) removed outlier: 10.605A pdb=" N THR H 290 " --> pdb=" O GLY H 451 " (cutoff:3.500A) removed outlier: 6.534A pdb=" N GLY H 451 " --> pdb=" O THR H 290 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N ASN H 300 " --> pdb=" O GLY H 441 " (cutoff:3.500A) removed outlier: 5.274A pdb=" N GLY H 441 " --> pdb=" O ASN H 300 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU H 260 " --> pdb=" O THR H 450 " (cutoff:3.500A) Processing sheet with id=AM3, first strand: chain 'H' and resid 315 through 323A removed outlier: 7.219A pdb=" N TRP H 316 " --> pdb=" O ILE H 309 " (cutoff:3.500A) removed outlier: 6.555A pdb=" N ILE H 309 " --> pdb=" O TRP H 316 " (cutoff:3.500A) removed outlier: 5.624A pdb=" N TYR H 318 " --> pdb=" O ILE H 307 " (cutoff:3.500A) removed outlier: 6.967A pdb=" N ILE H 307 " --> pdb=" O TYR H 318 " (cutoff:3.500A) removed outlier: 5.336A pdb=" N THR H 320 " --> pdb=" O LYS H 305 " (cutoff:3.500A) removed outlier: 5.683A pdb=" N LYS H 305 " --> pdb=" O THR H 320 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N ASP H 322 " --> pdb=" O THR H 303 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N ASN H 301 " --> pdb=" O ILE H 323A" (cutoff:3.500A) removed outlier: 6.505A pdb=" N GLN H 293 " --> pdb=" O SER H 334 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N ALA H 329 " --> pdb=" O CYS H 418 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N PHE H 382 " --> pdb=" O LYS H 421 " (cutoff:3.500A) Processing sheet with id=AM4, first strand: chain 'H' and resid 315 through 323A removed outlier: 7.219A pdb=" N TRP H 316 " --> pdb=" O ILE H 309 " (cutoff:3.500A) removed outlier: 6.555A pdb=" N ILE H 309 " --> pdb=" O TRP H 316 " (cutoff:3.500A) removed outlier: 5.624A pdb=" N TYR H 318 " --> pdb=" O ILE H 307 " (cutoff:3.500A) removed outlier: 6.967A pdb=" N ILE H 307 " --> pdb=" O TYR H 318 " (cutoff:3.500A) removed outlier: 5.336A pdb=" N THR H 320 " --> pdb=" O LYS H 305 " (cutoff:3.500A) removed outlier: 5.683A pdb=" N LYS H 305 " --> pdb=" O THR H 320 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N ASP H 322 " --> pdb=" O THR H 303 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N ASN H 301 " --> pdb=" O ILE H 323A" (cutoff:3.500A) removed outlier: 10.778A pdb=" N VAL H 286 " --> pdb=" O THR H 455 " (cutoff:3.500A) removed outlier: 10.874A pdb=" N THR H 455 " --> pdb=" O VAL H 286 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N PHE H 288 " --> pdb=" O ILE H 453 " (cutoff:3.500A) removed outlier: 11.909A pdb=" N ILE H 453 " --> pdb=" O PHE H 288 " (cutoff:3.500A) removed outlier: 10.605A pdb=" N THR H 290 " --> pdb=" O GLY H 451 " (cutoff:3.500A) removed outlier: 6.534A pdb=" N GLY H 451 " --> pdb=" O THR H 290 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N ASN H 300 " --> pdb=" O GLY H 441 " (cutoff:3.500A) removed outlier: 5.274A pdb=" N GLY H 441 " --> pdb=" O ASN H 300 " (cutoff:3.500A) removed outlier: 6.417A pdb=" N ILE H 358 " --> pdb=" O GLU H 466 " (cutoff:3.500A) removed outlier: 7.546A pdb=" N PHE H 468 " --> pdb=" O ILE H 358 " (cutoff:3.500A) removed outlier: 6.250A pdb=" N ARG H 360 " --> pdb=" O PHE H 468 " (cutoff:3.500A) Processing sheet with id=AM5, first strand: chain 'H' and resid 374 through 378 removed outlier: 4.098A pdb=" N PHE H 382 " --> pdb=" O LYS H 421 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N ALA H 329 " --> pdb=" O CYS H 418 " (cutoff:3.500A) removed outlier: 6.505A pdb=" N GLN H 293 " --> pdb=" O SER H 334 " (cutoff:3.500A) Processing sheet with id=AM6, first strand: chain 'H' and resid 374 through 378 removed outlier: 4.098A pdb=" N PHE H 382 " --> pdb=" O LYS H 421 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N ALA H 329 " --> pdb=" O CYS H 418 " (cutoff:3.500A) removed outlier: 6.505A pdb=" N GLN H 293 " --> pdb=" O SER H 334 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N ASN H 301 " --> pdb=" O ILE H 323A" (cutoff:3.500A) removed outlier: 4.054A pdb=" N ASP H 322 " --> pdb=" O THR H 303 " (cutoff:3.500A) removed outlier: 5.683A pdb=" N LYS H 305 " --> pdb=" O THR H 320 " (cutoff:3.500A) removed outlier: 5.336A pdb=" N THR H 320 " --> pdb=" O LYS H 305 " (cutoff:3.500A) removed outlier: 6.967A pdb=" N ILE H 307 " --> pdb=" O TYR H 318 " (cutoff:3.500A) removed outlier: 5.624A pdb=" N TYR H 318 " --> pdb=" O ILE H 307 " (cutoff:3.500A) removed outlier: 6.555A pdb=" N ILE H 309 " --> pdb=" O TRP H 316 " (cutoff:3.500A) removed outlier: 7.219A pdb=" N TRP H 316 " --> pdb=" O ILE H 309 " (cutoff:3.500A) Processing sheet with id=AM7, first strand: chain 'H' and resid 374 through 378 removed outlier: 4.098A pdb=" N PHE H 382 " --> pdb=" O LYS H 421 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N ALA H 329 " --> pdb=" O CYS H 418 " (cutoff:3.500A) removed outlier: 6.505A pdb=" N GLN H 293 " --> pdb=" O SER H 334 " (cutoff:3.500A) removed outlier: 10.778A pdb=" N VAL H 286 " --> pdb=" O THR H 455 " (cutoff:3.500A) removed outlier: 10.874A pdb=" N THR H 455 " --> pdb=" O VAL H 286 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N PHE H 288 " --> pdb=" O ILE H 453 " (cutoff:3.500A) removed outlier: 11.909A pdb=" N ILE H 453 " --> pdb=" O PHE H 288 " (cutoff:3.500A) removed outlier: 10.605A pdb=" N THR H 290 " --> pdb=" O GLY H 451 " (cutoff:3.500A) removed outlier: 6.534A pdb=" N GLY H 451 " --> pdb=" O THR H 290 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N ASN H 300 " --> pdb=" O GLY H 441 " (cutoff:3.500A) removed outlier: 5.274A pdb=" N GLY H 441 " --> pdb=" O ASN H 300 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU H 260 " --> pdb=" O THR H 450 " (cutoff:3.500A) Processing sheet with id=AM8, first strand: chain 'H' and resid 374 through 378 removed outlier: 4.098A pdb=" N PHE H 382 " --> pdb=" O LYS H 421 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N ALA H 329 " --> pdb=" O CYS H 418 " (cutoff:3.500A) removed outlier: 6.505A pdb=" N GLN H 293 " --> pdb=" O SER H 334 " (cutoff:3.500A) removed outlier: 10.778A pdb=" N VAL H 286 " --> pdb=" O THR H 455 " (cutoff:3.500A) removed outlier: 10.874A pdb=" N THR H 455 " --> pdb=" O VAL H 286 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N PHE H 288 " --> pdb=" O ILE H 453 " (cutoff:3.500A) removed outlier: 11.909A pdb=" N ILE H 453 " --> pdb=" O PHE H 288 " (cutoff:3.500A) removed outlier: 10.605A pdb=" N THR H 290 " --> pdb=" O GLY H 451 " (cutoff:3.500A) removed outlier: 6.534A pdb=" N GLY H 451 " --> pdb=" O THR H 290 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N ASN H 300 " --> pdb=" O GLY H 441 " (cutoff:3.500A) removed outlier: 5.274A pdb=" N GLY H 441 " --> pdb=" O ASN H 300 " (cutoff:3.500A) removed outlier: 6.417A pdb=" N ILE H 358 " --> pdb=" O GLU H 466 " (cutoff:3.500A) removed outlier: 7.546A pdb=" N PHE H 468 " --> pdb=" O ILE H 358 " (cutoff:3.500A) removed outlier: 6.250A pdb=" N ARG H 360 " --> pdb=" O PHE H 468 " (cutoff:3.500A) Processing sheet with id=AM9, first strand: chain 'H' and resid 393 through 395 removed outlier: 6.417A pdb=" N ILE H 358 " --> pdb=" O GLU H 466 " (cutoff:3.500A) removed outlier: 7.546A pdb=" N PHE H 468 " --> pdb=" O ILE H 358 " (cutoff:3.500A) removed outlier: 6.250A pdb=" N ARG H 360 " --> pdb=" O PHE H 468 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU H 260 " --> pdb=" O THR H 450 " (cutoff:3.500A) Processing sheet with id=AN1, first strand: chain 'H' and resid 393 through 395 removed outlier: 6.417A pdb=" N ILE H 358 " --> pdb=" O GLU H 466 " (cutoff:3.500A) removed outlier: 7.546A pdb=" N PHE H 468 " --> pdb=" O ILE H 358 " (cutoff:3.500A) removed outlier: 6.250A pdb=" N ARG H 360 " --> pdb=" O PHE H 468 " (cutoff:3.500A) removed outlier: 5.274A pdb=" N GLY H 441 " --> pdb=" O ASN H 300 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N ASN H 300 " --> pdb=" O GLY H 441 " (cutoff:3.500A) removed outlier: 6.534A pdb=" N GLY H 451 " --> pdb=" O THR H 290 " (cutoff:3.500A) removed outlier: 10.605A pdb=" N THR H 290 " --> pdb=" O GLY H 451 " (cutoff:3.500A) removed outlier: 11.909A pdb=" N ILE H 453 " --> pdb=" O PHE H 288 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N PHE H 288 " --> pdb=" O ILE H 453 " (cutoff:3.500A) removed outlier: 10.874A pdb=" N THR H 455 " --> pdb=" O VAL H 286 " (cutoff:3.500A) removed outlier: 10.778A pdb=" N VAL H 286 " --> pdb=" O THR H 455 " (cutoff:3.500A) Processing sheet with id=AN2, first strand: chain 'H' and resid 393 through 395 removed outlier: 6.417A pdb=" N ILE H 358 " --> pdb=" O GLU H 466 " (cutoff:3.500A) removed outlier: 7.546A pdb=" N PHE H 468 " --> pdb=" O ILE H 358 " (cutoff:3.500A) removed outlier: 6.250A pdb=" N ARG H 360 " --> pdb=" O PHE H 468 " (cutoff:3.500A) removed outlier: 5.274A pdb=" N GLY H 441 " --> pdb=" O ASN H 300 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N ASN H 300 " --> pdb=" O GLY H 441 " (cutoff:3.500A) removed outlier: 6.534A pdb=" N GLY H 451 " --> pdb=" O THR H 290 " (cutoff:3.500A) removed outlier: 10.605A pdb=" N THR H 290 " --> pdb=" O GLY H 451 " (cutoff:3.500A) removed outlier: 11.909A pdb=" N ILE H 453 " --> pdb=" O PHE H 288 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N PHE H 288 " --> pdb=" O ILE H 453 " (cutoff:3.500A) removed outlier: 10.874A pdb=" N THR H 455 " --> pdb=" O VAL H 286 " (cutoff:3.500A) removed outlier: 10.778A pdb=" N VAL H 286 " --> pdb=" O THR H 455 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N ASN H 301 " --> pdb=" O ILE H 323A" (cutoff:3.500A) removed outlier: 4.054A pdb=" N ASP H 322 " --> pdb=" O THR H 303 " (cutoff:3.500A) removed outlier: 5.683A pdb=" N LYS H 305 " --> pdb=" O THR H 320 " (cutoff:3.500A) removed outlier: 5.336A pdb=" N THR H 320 " --> pdb=" O LYS H 305 " (cutoff:3.500A) removed outlier: 6.967A pdb=" N ILE H 307 " --> pdb=" O TYR H 318 " (cutoff:3.500A) removed outlier: 5.624A pdb=" N TYR H 318 " --> pdb=" O ILE H 307 " (cutoff:3.500A) removed outlier: 6.555A pdb=" N ILE H 309 " --> pdb=" O TRP H 316 " (cutoff:3.500A) removed outlier: 7.219A pdb=" N TRP H 316 " --> pdb=" O ILE H 309 " (cutoff:3.500A) Processing sheet with id=AN3, first strand: chain 'H' and resid 393 through 395 removed outlier: 6.417A pdb=" N ILE H 358 " --> pdb=" O GLU H 466 " (cutoff:3.500A) removed outlier: 7.546A pdb=" N PHE H 468 " --> pdb=" O ILE H 358 " (cutoff:3.500A) removed outlier: 6.250A pdb=" N ARG H 360 " --> pdb=" O PHE H 468 " (cutoff:3.500A) removed outlier: 5.274A pdb=" N GLY H 441 " --> pdb=" O ASN H 300 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N ASN H 300 " --> pdb=" O GLY H 441 " (cutoff:3.500A) removed outlier: 6.534A pdb=" N GLY H 451 " --> pdb=" O THR H 290 " (cutoff:3.500A) removed outlier: 10.605A pdb=" N THR H 290 " --> pdb=" O GLY H 451 " (cutoff:3.500A) removed outlier: 11.909A pdb=" N ILE H 453 " --> pdb=" O PHE H 288 " (cutoff:3.500A) removed outlier: 11.998A pdb=" N PHE H 288 " --> pdb=" O ILE H 453 " (cutoff:3.500A) removed outlier: 10.874A pdb=" N THR H 455 " --> pdb=" O VAL H 286 " (cutoff:3.500A) removed outlier: 10.778A pdb=" N VAL H 286 " --> pdb=" O THR H 455 " (cutoff:3.500A) removed outlier: 6.505A pdb=" N GLN H 293 " --> pdb=" O SER H 334 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N ALA H 329 " --> pdb=" O CYS H 418 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N PHE H 382 " --> pdb=" O LYS H 421 " (cutoff:3.500A) Processing sheet with id=AN4, first strand: chain 'G' and resid 494 through 498 Processing sheet with id=AN5, first strand: chain 'G' and resid 45 through 47 Processing sheet with id=AN6, first strand: chain 'G' and resid 75 through 76 removed outlier: 3.738A pdb=" N VAL G 75 " --> pdb=" O CYS G 54 " (cutoff:3.500A) Processing sheet with id=AN7, first strand: chain 'G' and resid 91 through 92 Processing sheet with id=AN8, first strand: chain 'G' and resid 169 through 177 Processing sheet with id=AN9, first strand: chain 'G' and resid 200 through 203 removed outlier: 6.224A pdb=" N ALA G 200 " --> pdb=" O ALA G 433 " (cutoff:3.500A) removed outlier: 7.177A pdb=" N TYR G 435 " --> pdb=" O ALA G 200 " (cutoff:3.500A) removed outlier: 6.593A pdb=" N THR G 202 " --> pdb=" O TYR G 435 " (cutoff:3.500A) Processing sheet with id=AO1, first strand: chain 'G' and resid 259 through 260 removed outlier: 6.712A pdb=" N LEU G 260 " --> pdb=" O THR G 450 " (cutoff:3.500A) removed outlier: 5.387A pdb=" N GLY G 441 " --> pdb=" O ASN G 300 " (cutoff:3.500A) removed outlier: 5.318A pdb=" N ASN G 300 " --> pdb=" O GLY G 441 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N GLY G 451 " --> pdb=" O THR G 290 " (cutoff:3.500A) removed outlier: 10.723A pdb=" N THR G 290 " --> pdb=" O GLY G 451 " (cutoff:3.500A) removed outlier: 12.099A pdb=" N ILE G 453 " --> pdb=" O PHE G 288 " (cutoff:3.500A) removed outlier: 12.147A pdb=" N PHE G 288 " --> pdb=" O ILE G 453 " (cutoff:3.500A) removed outlier: 10.772A pdb=" N THR G 455 " --> pdb=" O VAL G 286 " (cutoff:3.500A) removed outlier: 10.523A pdb=" N VAL G 286 " --> pdb=" O THR G 455 " (cutoff:3.500A) Processing sheet with id=AO2, first strand: chain 'G' and resid 259 through 260 removed outlier: 6.712A pdb=" N LEU G 260 " --> pdb=" O THR G 450 " (cutoff:3.500A) removed outlier: 5.387A pdb=" N GLY G 441 " --> pdb=" O ASN G 300 " (cutoff:3.500A) removed outlier: 5.318A pdb=" N ASN G 300 " --> pdb=" O GLY G 441 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N GLY G 451 " --> pdb=" O THR G 290 " (cutoff:3.500A) removed outlier: 10.723A pdb=" N THR G 290 " --> pdb=" O GLY G 451 " (cutoff:3.500A) removed outlier: 12.099A pdb=" N ILE G 453 " --> pdb=" O PHE G 288 " (cutoff:3.500A) removed outlier: 12.147A pdb=" N PHE G 288 " --> pdb=" O ILE G 453 " (cutoff:3.500A) removed outlier: 10.772A pdb=" N THR G 455 " --> pdb=" O VAL G 286 " (cutoff:3.500A) removed outlier: 10.523A pdb=" N VAL G 286 " --> pdb=" O THR G 455 " (cutoff:3.500A) removed outlier: 7.453A pdb=" N ASN G 301 " --> pdb=" O ILE G 323 " (cutoff:3.500A) removed outlier: 4.904A pdb=" N ILE G 323 " --> pdb=" O ASN G 301 " (cutoff:3.500A) removed outlier: 6.454A pdb=" N THR G 303 " --> pdb=" O GLY G 321 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N GLN G 315 " --> pdb=" O ILE G 309 " (cutoff:3.500A) Processing sheet with id=AO3, first strand: chain 'G' and resid 259 through 260 removed outlier: 6.712A pdb=" N LEU G 260 " --> pdb=" O THR G 450 " (cutoff:3.500A) removed outlier: 6.397A pdb=" N ILE G 358 " --> pdb=" O GLU G 466 " (cutoff:3.500A) removed outlier: 7.503A pdb=" N PHE G 468 " --> pdb=" O ILE G 358 " (cutoff:3.500A) removed outlier: 6.243A pdb=" N ARG G 360 " --> pdb=" O PHE G 468 " (cutoff:3.500A) Processing sheet with id=AO4, first strand: chain 'G' and resid 259 through 260 removed outlier: 6.712A pdb=" N LEU G 260 " --> pdb=" O THR G 450 " (cutoff:3.500A) removed outlier: 5.387A pdb=" N GLY G 441 " --> pdb=" O ASN G 300 " (cutoff:3.500A) removed outlier: 5.318A pdb=" N ASN G 300 " --> pdb=" O GLY G 441 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N GLY G 451 " --> pdb=" O THR G 290 " (cutoff:3.500A) removed outlier: 10.723A pdb=" N THR G 290 " --> pdb=" O GLY G 451 " (cutoff:3.500A) removed outlier: 12.099A pdb=" N ILE G 453 " --> pdb=" O PHE G 288 " (cutoff:3.500A) removed outlier: 12.147A pdb=" N PHE G 288 " --> pdb=" O ILE G 453 " (cutoff:3.500A) removed outlier: 10.772A pdb=" N THR G 455 " --> pdb=" O VAL G 286 " (cutoff:3.500A) removed outlier: 10.523A pdb=" N VAL G 286 " --> pdb=" O THR G 455 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N GLN G 293 " --> pdb=" O SER G 334 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N ALA G 329 " --> pdb=" O CYS G 418 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N PHE G 382 " --> pdb=" O LYS G 421 " (cutoff:3.500A) Processing sheet with id=AO5, first strand: chain 'G' and resid 271 through 274 removed outlier: 10.523A pdb=" N VAL G 286 " --> pdb=" O THR G 455 " (cutoff:3.500A) removed outlier: 10.772A pdb=" N THR G 455 " --> pdb=" O VAL G 286 " (cutoff:3.500A) removed outlier: 12.147A pdb=" N PHE G 288 " --> pdb=" O ILE G 453 " (cutoff:3.500A) removed outlier: 12.099A pdb=" N ILE G 453 " --> pdb=" O PHE G 288 " (cutoff:3.500A) removed outlier: 10.723A pdb=" N THR G 290 " --> pdb=" O GLY G 451 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N GLY G 451 " --> pdb=" O THR G 290 " (cutoff:3.500A) removed outlier: 5.318A pdb=" N ASN G 300 " --> pdb=" O GLY G 441 " (cutoff:3.500A) removed outlier: 5.387A pdb=" N GLY G 441 " --> pdb=" O ASN G 300 " (cutoff:3.500A) removed outlier: 6.712A pdb=" N LEU G 260 " --> pdb=" O THR G 450 " (cutoff:3.500A) Processing sheet with id=AO6, first strand: chain 'G' and resid 271 through 274 removed outlier: 6.721A pdb=" N GLN G 293 " --> pdb=" O SER G 334 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N ALA G 329 " --> pdb=" O CYS G 418 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N PHE G 382 " --> pdb=" O LYS G 421 " (cutoff:3.500A) Processing sheet with id=AO7, first strand: chain 'G' and resid 271 through 274 removed outlier: 10.523A pdb=" N VAL G 286 " --> pdb=" O THR G 455 " (cutoff:3.500A) removed outlier: 10.772A pdb=" N THR G 455 " --> pdb=" O VAL G 286 " (cutoff:3.500A) removed outlier: 12.147A pdb=" N PHE G 288 " --> pdb=" O ILE G 453 " (cutoff:3.500A) removed outlier: 12.099A pdb=" N ILE G 453 " --> pdb=" O PHE G 288 " (cutoff:3.500A) removed outlier: 10.723A pdb=" N THR G 290 " --> pdb=" O GLY G 451 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N GLY G 451 " --> pdb=" O THR G 290 " (cutoff:3.500A) removed outlier: 5.318A pdb=" N ASN G 300 " --> pdb=" O GLY G 441 " (cutoff:3.500A) removed outlier: 5.387A pdb=" N GLY G 441 " --> pdb=" O ASN G 300 " (cutoff:3.500A) removed outlier: 6.397A pdb=" N ILE G 358 " --> pdb=" O GLU G 466 " (cutoff:3.500A) removed outlier: 7.503A pdb=" N PHE G 468 " --> pdb=" O ILE G 358 " (cutoff:3.500A) removed outlier: 6.243A pdb=" N ARG G 360 " --> pdb=" O PHE G 468 " (cutoff:3.500A) Processing sheet with id=AO8, first strand: chain 'G' and resid 315 through 323 removed outlier: 6.923A pdb=" N GLN G 315 " --> pdb=" O ILE G 309 " (cutoff:3.500A) removed outlier: 6.454A pdb=" N THR G 303 " --> pdb=" O GLY G 321 " (cutoff:3.500A) removed outlier: 4.904A pdb=" N ILE G 323 " --> pdb=" O ASN G 301 " (cutoff:3.500A) removed outlier: 7.453A pdb=" N ASN G 301 " --> pdb=" O ILE G 323 " (cutoff:3.500A) removed outlier: 10.523A pdb=" N VAL G 286 " --> pdb=" O THR G 455 " (cutoff:3.500A) removed outlier: 10.772A pdb=" N THR G 455 " --> pdb=" O VAL G 286 " (cutoff:3.500A) removed outlier: 12.147A pdb=" N PHE G 288 " --> pdb=" O ILE G 453 " (cutoff:3.500A) removed outlier: 12.099A pdb=" N ILE G 453 " --> pdb=" O PHE G 288 " (cutoff:3.500A) removed outlier: 10.723A pdb=" N THR G 290 " --> pdb=" O GLY G 451 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N GLY G 451 " --> pdb=" O THR G 290 " (cutoff:3.500A) removed outlier: 5.318A pdb=" N ASN G 300 " --> pdb=" O GLY G 441 " (cutoff:3.500A) removed outlier: 5.387A pdb=" N GLY G 441 " --> pdb=" O ASN G 300 " (cutoff:3.500A) removed outlier: 6.712A pdb=" N LEU G 260 " --> pdb=" O THR G 450 " (cutoff:3.500A) Processing sheet with id=AO9, first strand: chain 'G' and resid 315 through 323 removed outlier: 6.923A pdb=" N GLN G 315 " --> pdb=" O ILE G 309 " (cutoff:3.500A) removed outlier: 6.454A pdb=" N THR G 303 " --> pdb=" O GLY G 321 " (cutoff:3.500A) removed outlier: 4.904A pdb=" N ILE G 323 " --> pdb=" O ASN G 301 " (cutoff:3.500A) removed outlier: 7.453A pdb=" N ASN G 301 " --> pdb=" O ILE G 323 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N GLN G 293 " --> pdb=" O SER G 334 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N ALA G 329 " --> pdb=" O CYS G 418 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N PHE G 382 " --> pdb=" O LYS G 421 " (cutoff:3.500A) Processing sheet with id=AP1, first strand: chain 'G' and resid 315 through 323 removed outlier: 6.923A pdb=" N GLN G 315 " --> pdb=" O ILE G 309 " (cutoff:3.500A) removed outlier: 6.454A pdb=" N THR G 303 " --> pdb=" O GLY G 321 " (cutoff:3.500A) removed outlier: 4.904A pdb=" N ILE G 323 " --> pdb=" O ASN G 301 " (cutoff:3.500A) removed outlier: 7.453A pdb=" N ASN G 301 " --> pdb=" O ILE G 323 " (cutoff:3.500A) removed outlier: 10.523A pdb=" N VAL G 286 " --> pdb=" O THR G 455 " (cutoff:3.500A) removed outlier: 10.772A pdb=" N THR G 455 " --> pdb=" O VAL G 286 " (cutoff:3.500A) removed outlier: 12.147A pdb=" N PHE G 288 " --> pdb=" O ILE G 453 " (cutoff:3.500A) removed outlier: 12.099A pdb=" N ILE G 453 " --> pdb=" O PHE G 288 " (cutoff:3.500A) removed outlier: 10.723A pdb=" N THR G 290 " --> pdb=" O GLY G 451 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N GLY G 451 " --> pdb=" O THR G 290 " (cutoff:3.500A) removed outlier: 5.318A pdb=" N ASN G 300 " --> pdb=" O GLY G 441 " (cutoff:3.500A) removed outlier: 5.387A pdb=" N GLY G 441 " --> pdb=" O ASN G 300 " (cutoff:3.500A) removed outlier: 6.397A pdb=" N ILE G 358 " --> pdb=" O GLU G 466 " (cutoff:3.500A) removed outlier: 7.503A pdb=" N PHE G 468 " --> pdb=" O ILE G 358 " (cutoff:3.500A) removed outlier: 6.243A pdb=" N ARG G 360 " --> pdb=" O PHE G 468 " (cutoff:3.500A) Processing sheet with id=AP2, first strand: chain 'G' and resid 374 through 378 removed outlier: 4.345A pdb=" N PHE G 382 " --> pdb=" O LYS G 421 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N ALA G 329 " --> pdb=" O CYS G 418 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N GLN G 293 " --> pdb=" O SER G 334 " (cutoff:3.500A) Processing sheet with id=AP3, first strand: chain 'G' and resid 374 through 378 removed outlier: 4.345A pdb=" N PHE G 382 " --> pdb=" O LYS G 421 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N ALA G 329 " --> pdb=" O CYS G 418 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N GLN G 293 " --> pdb=" O SER G 334 " (cutoff:3.500A) removed outlier: 7.453A pdb=" N ASN G 301 " --> pdb=" O ILE G 323 " (cutoff:3.500A) removed outlier: 4.904A pdb=" N ILE G 323 " --> pdb=" O ASN G 301 " (cutoff:3.500A) removed outlier: 6.454A pdb=" N THR G 303 " --> pdb=" O GLY G 321 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N GLN G 315 " --> pdb=" O ILE G 309 " (cutoff:3.500A) Processing sheet with id=AP4, first strand: chain 'G' and resid 374 through 378 removed outlier: 4.345A pdb=" N PHE G 382 " --> pdb=" O LYS G 421 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N ALA G 329 " --> pdb=" O CYS G 418 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N GLN G 293 " --> pdb=" O SER G 334 " (cutoff:3.500A) removed outlier: 10.523A pdb=" N VAL G 286 " --> pdb=" O THR G 455 " (cutoff:3.500A) removed outlier: 10.772A pdb=" N THR G 455 " --> pdb=" O VAL G 286 " (cutoff:3.500A) removed outlier: 12.147A pdb=" N PHE G 288 " --> pdb=" O ILE G 453 " (cutoff:3.500A) removed outlier: 12.099A pdb=" N ILE G 453 " --> pdb=" O PHE G 288 " (cutoff:3.500A) removed outlier: 10.723A pdb=" N THR G 290 " --> pdb=" O GLY G 451 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N GLY G 451 " --> pdb=" O THR G 290 " (cutoff:3.500A) removed outlier: 5.318A pdb=" N ASN G 300 " --> pdb=" O GLY G 441 " (cutoff:3.500A) removed outlier: 5.387A pdb=" N GLY G 441 " --> pdb=" O ASN G 300 " (cutoff:3.500A) removed outlier: 6.712A pdb=" N LEU G 260 " --> pdb=" O THR G 450 " (cutoff:3.500A) Processing sheet with id=AP5, first strand: chain 'G' and resid 374 through 378 removed outlier: 4.345A pdb=" N PHE G 382 " --> pdb=" O LYS G 421 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N ALA G 329 " --> pdb=" O CYS G 418 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N GLN G 293 " --> pdb=" O SER G 334 " (cutoff:3.500A) removed outlier: 10.523A pdb=" N VAL G 286 " --> pdb=" O THR G 455 " (cutoff:3.500A) removed outlier: 10.772A pdb=" N THR G 455 " --> pdb=" O VAL G 286 " (cutoff:3.500A) removed outlier: 12.147A pdb=" N PHE G 288 " --> pdb=" O ILE G 453 " (cutoff:3.500A) removed outlier: 12.099A pdb=" N ILE G 453 " --> pdb=" O PHE G 288 " (cutoff:3.500A) removed outlier: 10.723A pdb=" N THR G 290 " --> pdb=" O GLY G 451 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N GLY G 451 " --> pdb=" O THR G 290 " (cutoff:3.500A) removed outlier: 5.318A pdb=" N ASN G 300 " --> pdb=" O GLY G 441 " (cutoff:3.500A) removed outlier: 5.387A pdb=" N GLY G 441 " --> pdb=" O ASN G 300 " (cutoff:3.500A) removed outlier: 6.397A pdb=" N ILE G 358 " --> pdb=" O GLU G 466 " (cutoff:3.500A) removed outlier: 7.503A pdb=" N PHE G 468 " --> pdb=" O ILE G 358 " (cutoff:3.500A) removed outlier: 6.243A pdb=" N ARG G 360 " --> pdb=" O PHE G 468 " (cutoff:3.500A) Processing sheet with id=AP6, first strand: chain 'G' and resid 393 through 395 removed outlier: 6.397A pdb=" N ILE G 358 " --> pdb=" O GLU G 466 " (cutoff:3.500A) removed outlier: 7.503A pdb=" N PHE G 468 " --> pdb=" O ILE G 358 " (cutoff:3.500A) removed outlier: 6.243A pdb=" N ARG G 360 " --> pdb=" O PHE G 468 " (cutoff:3.500A) removed outlier: 6.712A pdb=" N LEU G 260 " --> pdb=" O THR G 450 " (cutoff:3.500A) Processing sheet with id=AP7, first strand: chain 'G' and resid 393 through 395 removed outlier: 6.397A pdb=" N ILE G 358 " --> pdb=" O GLU G 466 " (cutoff:3.500A) removed outlier: 7.503A pdb=" N PHE G 468 " --> pdb=" O ILE G 358 " (cutoff:3.500A) removed outlier: 6.243A pdb=" N ARG G 360 " --> pdb=" O PHE G 468 " (cutoff:3.500A) removed outlier: 5.387A pdb=" N GLY G 441 " --> pdb=" O ASN G 300 " (cutoff:3.500A) removed outlier: 5.318A pdb=" N ASN G 300 " --> pdb=" O GLY G 441 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N GLY G 451 " --> pdb=" O THR G 290 " (cutoff:3.500A) removed outlier: 10.723A pdb=" N THR G 290 " --> pdb=" O GLY G 451 " (cutoff:3.500A) removed outlier: 12.099A pdb=" N ILE G 453 " --> pdb=" O PHE G 288 " (cutoff:3.500A) removed outlier: 12.147A pdb=" N PHE G 288 " --> pdb=" O ILE G 453 " (cutoff:3.500A) removed outlier: 10.772A pdb=" N THR G 455 " --> pdb=" O VAL G 286 " (cutoff:3.500A) removed outlier: 10.523A pdb=" N VAL G 286 " --> pdb=" O THR G 455 " (cutoff:3.500A) Processing sheet with id=AP8, first strand: chain 'G' and resid 393 through 395 removed outlier: 6.397A pdb=" N ILE G 358 " --> pdb=" O GLU G 466 " (cutoff:3.500A) removed outlier: 7.503A pdb=" N PHE G 468 " --> pdb=" O ILE G 358 " (cutoff:3.500A) removed outlier: 6.243A pdb=" N ARG G 360 " --> pdb=" O PHE G 468 " (cutoff:3.500A) removed outlier: 5.387A pdb=" N GLY G 441 " --> pdb=" O ASN G 300 " (cutoff:3.500A) removed outlier: 5.318A pdb=" N ASN G 300 " --> pdb=" O GLY G 441 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N GLY G 451 " --> pdb=" O THR G 290 " (cutoff:3.500A) removed outlier: 10.723A pdb=" N THR G 290 " --> pdb=" O GLY G 451 " (cutoff:3.500A) removed outlier: 12.099A pdb=" N ILE G 453 " --> pdb=" O PHE G 288 " (cutoff:3.500A) removed outlier: 12.147A pdb=" N PHE G 288 " --> pdb=" O ILE G 453 " (cutoff:3.500A) removed outlier: 10.772A pdb=" N THR G 455 " --> pdb=" O VAL G 286 " (cutoff:3.500A) removed outlier: 10.523A pdb=" N VAL G 286 " --> pdb=" O THR G 455 " (cutoff:3.500A) removed outlier: 7.453A pdb=" N ASN G 301 " --> pdb=" O ILE G 323 " (cutoff:3.500A) removed outlier: 4.904A pdb=" N ILE G 323 " --> pdb=" O ASN G 301 " (cutoff:3.500A) removed outlier: 6.454A pdb=" N THR G 303 " --> pdb=" O GLY G 321 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N GLN G 315 " --> pdb=" O ILE G 309 " (cutoff:3.500A) Processing sheet with id=AP9, first strand: chain 'G' and resid 393 through 395 removed outlier: 6.397A pdb=" N ILE G 358 " --> pdb=" O GLU G 466 " (cutoff:3.500A) removed outlier: 7.503A pdb=" N PHE G 468 " --> pdb=" O ILE G 358 " (cutoff:3.500A) removed outlier: 6.243A pdb=" N ARG G 360 " --> pdb=" O PHE G 468 " (cutoff:3.500A) removed outlier: 5.387A pdb=" N GLY G 441 " --> pdb=" O ASN G 300 " (cutoff:3.500A) removed outlier: 5.318A pdb=" N ASN G 300 " --> pdb=" O GLY G 441 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N GLY G 451 " --> pdb=" O THR G 290 " (cutoff:3.500A) removed outlier: 10.723A pdb=" N THR G 290 " --> pdb=" O GLY G 451 " (cutoff:3.500A) removed outlier: 12.099A pdb=" N ILE G 453 " --> pdb=" O PHE G 288 " (cutoff:3.500A) removed outlier: 12.147A pdb=" N PHE G 288 " --> pdb=" O ILE G 453 " (cutoff:3.500A) removed outlier: 10.772A pdb=" N THR G 455 " --> pdb=" O VAL G 286 " (cutoff:3.500A) removed outlier: 10.523A pdb=" N VAL G 286 " --> pdb=" O THR G 455 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N GLN G 293 " --> pdb=" O SER G 334 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N ALA G 329 " --> pdb=" O CYS G 418 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N PHE G 382 " --> pdb=" O LYS G 421 " (cutoff:3.500A) Processing sheet with id=AQ1, first strand: chain 'G' and resid 259 through 260 removed outlier: 6.712A pdb=" N LEU G 260 " --> pdb=" O THR G 450 " (cutoff:3.500A) removed outlier: 5.387A pdb=" N GLY G 441 " --> pdb=" O ASN G 300 " (cutoff:3.500A) removed outlier: 5.318A pdb=" N ASN G 300 " --> pdb=" O GLY G 441 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N GLY G 451 " --> pdb=" O THR G 290 " (cutoff:3.500A) removed outlier: 10.723A pdb=" N THR G 290 " --> pdb=" O GLY G 451 " (cutoff:3.500A) removed outlier: 12.099A pdb=" N ILE G 453 " --> pdb=" O PHE G 288 " (cutoff:3.500A) removed outlier: 12.147A pdb=" N PHE G 288 " --> pdb=" O ILE G 453 " (cutoff:3.500A) removed outlier: 10.772A pdb=" N THR G 455 " --> pdb=" O VAL G 286 " (cutoff:3.500A) removed outlier: 10.523A pdb=" N VAL G 286 " --> pdb=" O THR G 455 " (cutoff:3.500A) Processing sheet with id=AQ2, first strand: chain 'G' and resid 259 through 260 removed outlier: 6.712A pdb=" N LEU G 260 " --> pdb=" O THR G 450 " (cutoff:3.500A) removed outlier: 5.387A pdb=" N GLY G 441 " --> pdb=" O ASN G 300 " (cutoff:3.500A) removed outlier: 5.318A pdb=" N ASN G 300 " --> pdb=" O GLY G 441 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N GLY G 451 " --> pdb=" O THR G 290 " (cutoff:3.500A) removed outlier: 10.723A pdb=" N THR G 290 " --> pdb=" O GLY G 451 " (cutoff:3.500A) removed outlier: 12.099A pdb=" N ILE G 453 " --> pdb=" O PHE G 288 " (cutoff:3.500A) removed outlier: 12.147A pdb=" N PHE G 288 " --> pdb=" O ILE G 453 " (cutoff:3.500A) removed outlier: 10.772A pdb=" N THR G 455 " --> pdb=" O VAL G 286 " (cutoff:3.500A) removed outlier: 10.523A pdb=" N VAL G 286 " --> pdb=" O THR G 455 " (cutoff:3.500A) removed outlier: 7.453A pdb=" N ASN G 301 " --> pdb=" O ILE G 323 " (cutoff:3.500A) removed outlier: 4.904A pdb=" N ILE G 323 " --> pdb=" O ASN G 301 " (cutoff:3.500A) removed outlier: 6.454A pdb=" N THR G 303 " --> pdb=" O GLY G 321 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N GLN G 315 " --> pdb=" O ILE G 309 " (cutoff:3.500A) Processing sheet with id=AQ3, first strand: chain 'G' and resid 259 through 260 removed outlier: 6.712A pdb=" N LEU G 260 " --> pdb=" O THR G 450 " (cutoff:3.500A) removed outlier: 6.397A pdb=" N ILE G 358 " --> pdb=" O GLU G 466 " (cutoff:3.500A) removed outlier: 7.503A pdb=" N PHE G 468 " --> pdb=" O ILE G 358 " (cutoff:3.500A) removed outlier: 6.243A pdb=" N ARG G 360 " --> pdb=" O PHE G 468 " (cutoff:3.500A) Processing sheet with id=AQ4, first strand: chain 'G' and resid 259 through 260 removed outlier: 6.712A pdb=" N LEU G 260 " --> pdb=" O THR G 450 " (cutoff:3.500A) removed outlier: 5.387A pdb=" N GLY G 441 " --> pdb=" O ASN G 300 " (cutoff:3.500A) removed outlier: 5.318A pdb=" N ASN G 300 " --> pdb=" O GLY G 441 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N GLY G 451 " --> pdb=" O THR G 290 " (cutoff:3.500A) removed outlier: 10.723A pdb=" N THR G 290 " --> pdb=" O GLY G 451 " (cutoff:3.500A) removed outlier: 12.099A pdb=" N ILE G 453 " --> pdb=" O PHE G 288 " (cutoff:3.500A) removed outlier: 12.147A pdb=" N PHE G 288 " --> pdb=" O ILE G 453 " (cutoff:3.500A) removed outlier: 10.772A pdb=" N THR G 455 " --> pdb=" O VAL G 286 " (cutoff:3.500A) removed outlier: 10.523A pdb=" N VAL G 286 " --> pdb=" O THR G 455 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N GLN G 293 " --> pdb=" O SER G 334 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N ALA G 329 " --> pdb=" O CYS G 418 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N PHE G 382 " --> pdb=" O LYS G 421 " (cutoff:3.500A) Processing sheet with id=AQ5, first strand: chain 'G' and resid 271 through 274 removed outlier: 10.523A pdb=" N VAL G 286 " --> pdb=" O THR G 455 " (cutoff:3.500A) removed outlier: 10.772A pdb=" N THR G 455 " --> pdb=" O VAL G 286 " (cutoff:3.500A) removed outlier: 12.147A pdb=" N PHE G 288 " --> pdb=" O ILE G 453 " (cutoff:3.500A) removed outlier: 12.099A pdb=" N ILE G 453 " --> pdb=" O PHE G 288 " (cutoff:3.500A) removed outlier: 10.723A pdb=" N THR G 290 " --> pdb=" O GLY G 451 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N GLY G 451 " --> pdb=" O THR G 290 " (cutoff:3.500A) removed outlier: 5.318A pdb=" N ASN G 300 " --> pdb=" O GLY G 441 " (cutoff:3.500A) removed outlier: 5.387A pdb=" N GLY G 441 " --> pdb=" O ASN G 300 " (cutoff:3.500A) removed outlier: 6.712A pdb=" N LEU G 260 " --> pdb=" O THR G 450 " (cutoff:3.500A) Processing sheet with id=AQ6, first strand: chain 'G' and resid 271 through 274 removed outlier: 6.721A pdb=" N GLN G 293 " --> pdb=" O SER G 334 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N ALA G 329 " --> pdb=" O CYS G 418 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N PHE G 382 " --> pdb=" O LYS G 421 " (cutoff:3.500A) Processing sheet with id=AQ7, first strand: chain 'G' and resid 271 through 274 removed outlier: 10.523A pdb=" N VAL G 286 " --> pdb=" O THR G 455 " (cutoff:3.500A) removed outlier: 10.772A pdb=" N THR G 455 " --> pdb=" O VAL G 286 " (cutoff:3.500A) removed outlier: 12.147A pdb=" N PHE G 288 " --> pdb=" O ILE G 453 " (cutoff:3.500A) removed outlier: 12.099A pdb=" N ILE G 453 " --> pdb=" O PHE G 288 " (cutoff:3.500A) removed outlier: 10.723A pdb=" N THR G 290 " --> pdb=" O GLY G 451 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N GLY G 451 " --> pdb=" O THR G 290 " (cutoff:3.500A) removed outlier: 5.318A pdb=" N ASN G 300 " --> pdb=" O GLY G 441 " (cutoff:3.500A) removed outlier: 5.387A pdb=" N GLY G 441 " --> pdb=" O ASN G 300 " (cutoff:3.500A) removed outlier: 6.397A pdb=" N ILE G 358 " --> pdb=" O GLU G 466 " (cutoff:3.500A) removed outlier: 7.503A pdb=" N PHE G 468 " --> pdb=" O ILE G 358 " (cutoff:3.500A) removed outlier: 6.243A pdb=" N ARG G 360 " --> pdb=" O PHE G 468 " (cutoff:3.500A) Processing sheet with id=AQ8, first strand: chain 'G' and resid 315 through 323 removed outlier: 6.923A pdb=" N GLN G 315 " --> pdb=" O ILE G 309 " (cutoff:3.500A) removed outlier: 6.454A pdb=" N THR G 303 " --> pdb=" O GLY G 321 " (cutoff:3.500A) removed outlier: 4.904A pdb=" N ILE G 323 " --> pdb=" O ASN G 301 " (cutoff:3.500A) removed outlier: 7.453A pdb=" N ASN G 301 " --> pdb=" O ILE G 323 " (cutoff:3.500A) removed outlier: 10.523A pdb=" N VAL G 286 " --> pdb=" O THR G 455 " (cutoff:3.500A) removed outlier: 10.772A pdb=" N THR G 455 " --> pdb=" O VAL G 286 " (cutoff:3.500A) removed outlier: 12.147A pdb=" N PHE G 288 " --> pdb=" O ILE G 453 " (cutoff:3.500A) removed outlier: 12.099A pdb=" N ILE G 453 " --> pdb=" O PHE G 288 " (cutoff:3.500A) removed outlier: 10.723A pdb=" N THR G 290 " --> pdb=" O GLY G 451 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N GLY G 451 " --> pdb=" O THR G 290 " (cutoff:3.500A) removed outlier: 5.318A pdb=" N ASN G 300 " --> pdb=" O GLY G 441 " (cutoff:3.500A) removed outlier: 5.387A pdb=" N GLY G 441 " --> pdb=" O ASN G 300 " (cutoff:3.500A) removed outlier: 6.712A pdb=" N LEU G 260 " --> pdb=" O THR G 450 " (cutoff:3.500A) Processing sheet with id=AQ9, first strand: chain 'G' and resid 315 through 323 removed outlier: 6.923A pdb=" N GLN G 315 " --> pdb=" O ILE G 309 " (cutoff:3.500A) removed outlier: 6.454A pdb=" N THR G 303 " --> pdb=" O GLY G 321 " (cutoff:3.500A) removed outlier: 4.904A pdb=" N ILE G 323 " --> pdb=" O ASN G 301 " (cutoff:3.500A) removed outlier: 7.453A pdb=" N ASN G 301 " --> pdb=" O ILE G 323 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N GLN G 293 " --> pdb=" O SER G 334 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N ALA G 329 " --> pdb=" O CYS G 418 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N PHE G 382 " --> pdb=" O LYS G 421 " (cutoff:3.500A) Processing sheet with id=AR1, first strand: chain 'G' and resid 315 through 323 removed outlier: 6.923A pdb=" N GLN G 315 " --> pdb=" O ILE G 309 " (cutoff:3.500A) removed outlier: 6.454A pdb=" N THR G 303 " --> pdb=" O GLY G 321 " (cutoff:3.500A) removed outlier: 4.904A pdb=" N ILE G 323 " --> pdb=" O ASN G 301 " (cutoff:3.500A) removed outlier: 7.453A pdb=" N ASN G 301 " --> pdb=" O ILE G 323 " (cutoff:3.500A) removed outlier: 10.523A pdb=" N VAL G 286 " --> pdb=" O THR G 455 " (cutoff:3.500A) removed outlier: 10.772A pdb=" N THR G 455 " --> pdb=" O VAL G 286 " (cutoff:3.500A) removed outlier: 12.147A pdb=" N PHE G 288 " --> pdb=" O ILE G 453 " (cutoff:3.500A) removed outlier: 12.099A pdb=" N ILE G 453 " --> pdb=" O PHE G 288 " (cutoff:3.500A) removed outlier: 10.723A pdb=" N THR G 290 " --> pdb=" O GLY G 451 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N GLY G 451 " --> pdb=" O THR G 290 " (cutoff:3.500A) removed outlier: 5.318A pdb=" N ASN G 300 " --> pdb=" O GLY G 441 " (cutoff:3.500A) removed outlier: 5.387A pdb=" N GLY G 441 " --> pdb=" O ASN G 300 " (cutoff:3.500A) removed outlier: 6.397A pdb=" N ILE G 358 " --> pdb=" O GLU G 466 " (cutoff:3.500A) removed outlier: 7.503A pdb=" N PHE G 468 " --> pdb=" O ILE G 358 " (cutoff:3.500A) removed outlier: 6.243A pdb=" N ARG G 360 " --> pdb=" O PHE G 468 " (cutoff:3.500A) Processing sheet with id=AR2, first strand: chain 'G' and resid 374 through 378 removed outlier: 4.345A pdb=" N PHE G 382 " --> pdb=" O LYS G 421 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N ALA G 329 " --> pdb=" O CYS G 418 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N GLN G 293 " --> pdb=" O SER G 334 " (cutoff:3.500A) Processing sheet with id=AR3, first strand: chain 'G' and resid 374 through 378 removed outlier: 4.345A pdb=" N PHE G 382 " --> pdb=" O LYS G 421 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N ALA G 329 " --> pdb=" O CYS G 418 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N GLN G 293 " --> pdb=" O SER G 334 " (cutoff:3.500A) removed outlier: 7.453A pdb=" N ASN G 301 " --> pdb=" O ILE G 323 " (cutoff:3.500A) removed outlier: 4.904A pdb=" N ILE G 323 " --> pdb=" O ASN G 301 " (cutoff:3.500A) removed outlier: 6.454A pdb=" N THR G 303 " --> pdb=" O GLY G 321 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N GLN G 315 " --> pdb=" O ILE G 309 " (cutoff:3.500A) Processing sheet with id=AR4, first strand: chain 'G' and resid 374 through 378 removed outlier: 4.345A pdb=" N PHE G 382 " --> pdb=" O LYS G 421 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N ALA G 329 " --> pdb=" O CYS G 418 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N GLN G 293 " --> pdb=" O SER G 334 " (cutoff:3.500A) removed outlier: 10.523A pdb=" N VAL G 286 " --> pdb=" O THR G 455 " (cutoff:3.500A) removed outlier: 10.772A pdb=" N THR G 455 " --> pdb=" O VAL G 286 " (cutoff:3.500A) removed outlier: 12.147A pdb=" N PHE G 288 " --> pdb=" O ILE G 453 " (cutoff:3.500A) removed outlier: 12.099A pdb=" N ILE G 453 " --> pdb=" O PHE G 288 " (cutoff:3.500A) removed outlier: 10.723A pdb=" N THR G 290 " --> pdb=" O GLY G 451 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N GLY G 451 " --> pdb=" O THR G 290 " (cutoff:3.500A) removed outlier: 5.318A pdb=" N ASN G 300 " --> pdb=" O GLY G 441 " (cutoff:3.500A) removed outlier: 5.387A pdb=" N GLY G 441 " --> pdb=" O ASN G 300 " (cutoff:3.500A) removed outlier: 6.712A pdb=" N LEU G 260 " --> pdb=" O THR G 450 " (cutoff:3.500A) Processing sheet with id=AR5, first strand: chain 'G' and resid 374 through 378 removed outlier: 4.345A pdb=" N PHE G 382 " --> pdb=" O LYS G 421 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N ALA G 329 " --> pdb=" O CYS G 418 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N GLN G 293 " --> pdb=" O SER G 334 " (cutoff:3.500A) removed outlier: 10.523A pdb=" N VAL G 286 " --> pdb=" O THR G 455 " (cutoff:3.500A) removed outlier: 10.772A pdb=" N THR G 455 " --> pdb=" O VAL G 286 " (cutoff:3.500A) removed outlier: 12.147A pdb=" N PHE G 288 " --> pdb=" O ILE G 453 " (cutoff:3.500A) removed outlier: 12.099A pdb=" N ILE G 453 " --> pdb=" O PHE G 288 " (cutoff:3.500A) removed outlier: 10.723A pdb=" N THR G 290 " --> pdb=" O GLY G 451 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N GLY G 451 " --> pdb=" O THR G 290 " (cutoff:3.500A) removed outlier: 5.318A pdb=" N ASN G 300 " --> pdb=" O GLY G 441 " (cutoff:3.500A) removed outlier: 5.387A pdb=" N GLY G 441 " --> pdb=" O ASN G 300 " (cutoff:3.500A) removed outlier: 6.397A pdb=" N ILE G 358 " --> pdb=" O GLU G 466 " (cutoff:3.500A) removed outlier: 7.503A pdb=" N PHE G 468 " --> pdb=" O ILE G 358 " (cutoff:3.500A) removed outlier: 6.243A pdb=" N ARG G 360 " --> pdb=" O PHE G 468 " (cutoff:3.500A) Processing sheet with id=AR6, first strand: chain 'G' and resid 393 through 395 removed outlier: 6.397A pdb=" N ILE G 358 " --> pdb=" O GLU G 466 " (cutoff:3.500A) removed outlier: 7.503A pdb=" N PHE G 468 " --> pdb=" O ILE G 358 " (cutoff:3.500A) removed outlier: 6.243A pdb=" N ARG G 360 " --> pdb=" O PHE G 468 " (cutoff:3.500A) removed outlier: 6.712A pdb=" N LEU G 260 " --> pdb=" O THR G 450 " (cutoff:3.500A) Processing sheet with id=AR7, first strand: chain 'G' and resid 393 through 395 removed outlier: 6.397A pdb=" N ILE G 358 " --> pdb=" O GLU G 466 " (cutoff:3.500A) removed outlier: 7.503A pdb=" N PHE G 468 " --> pdb=" O ILE G 358 " (cutoff:3.500A) removed outlier: 6.243A pdb=" N ARG G 360 " --> pdb=" O PHE G 468 " (cutoff:3.500A) removed outlier: 5.387A pdb=" N GLY G 441 " --> pdb=" O ASN G 300 " (cutoff:3.500A) removed outlier: 5.318A pdb=" N ASN G 300 " --> pdb=" O GLY G 441 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N GLY G 451 " --> pdb=" O THR G 290 " (cutoff:3.500A) removed outlier: 10.723A pdb=" N THR G 290 " --> pdb=" O GLY G 451 " (cutoff:3.500A) removed outlier: 12.099A pdb=" N ILE G 453 " --> pdb=" O PHE G 288 " (cutoff:3.500A) removed outlier: 12.147A pdb=" N PHE G 288 " --> pdb=" O ILE G 453 " (cutoff:3.500A) removed outlier: 10.772A pdb=" N THR G 455 " --> pdb=" O VAL G 286 " (cutoff:3.500A) removed outlier: 10.523A pdb=" N VAL G 286 " --> pdb=" O THR G 455 " (cutoff:3.500A) Processing sheet with id=AR8, first strand: chain 'G' and resid 393 through 395 removed outlier: 6.397A pdb=" N ILE G 358 " --> pdb=" O GLU G 466 " (cutoff:3.500A) removed outlier: 7.503A pdb=" N PHE G 468 " --> pdb=" O ILE G 358 " (cutoff:3.500A) removed outlier: 6.243A pdb=" N ARG G 360 " --> pdb=" O PHE G 468 " (cutoff:3.500A) removed outlier: 5.387A pdb=" N GLY G 441 " --> pdb=" O ASN G 300 " (cutoff:3.500A) removed outlier: 5.318A pdb=" N ASN G 300 " --> pdb=" O GLY G 441 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N GLY G 451 " --> pdb=" O THR G 290 " (cutoff:3.500A) removed outlier: 10.723A pdb=" N THR G 290 " --> pdb=" O GLY G 451 " (cutoff:3.500A) removed outlier: 12.099A pdb=" N ILE G 453 " --> pdb=" O PHE G 288 " (cutoff:3.500A) removed outlier: 12.147A pdb=" N PHE G 288 " --> pdb=" O ILE G 453 " (cutoff:3.500A) removed outlier: 10.772A pdb=" N THR G 455 " --> pdb=" O VAL G 286 " (cutoff:3.500A) removed outlier: 10.523A pdb=" N VAL G 286 " --> pdb=" O THR G 455 " (cutoff:3.500A) removed outlier: 7.453A pdb=" N ASN G 301 " --> pdb=" O ILE G 323 " (cutoff:3.500A) removed outlier: 4.904A pdb=" N ILE G 323 " --> pdb=" O ASN G 301 " (cutoff:3.500A) removed outlier: 6.454A pdb=" N THR G 303 " --> pdb=" O GLY G 321 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N GLN G 315 " --> pdb=" O ILE G 309 " (cutoff:3.500A) Processing sheet with id=AR9, first strand: chain 'G' and resid 393 through 395 removed outlier: 6.397A pdb=" N ILE G 358 " --> pdb=" O GLU G 466 " (cutoff:3.500A) removed outlier: 7.503A pdb=" N PHE G 468 " --> pdb=" O ILE G 358 " (cutoff:3.500A) removed outlier: 6.243A pdb=" N ARG G 360 " --> pdb=" O PHE G 468 " (cutoff:3.500A) removed outlier: 5.387A pdb=" N GLY G 441 " --> pdb=" O ASN G 300 " (cutoff:3.500A) removed outlier: 5.318A pdb=" N ASN G 300 " --> pdb=" O GLY G 441 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N GLY G 451 " --> pdb=" O THR G 290 " (cutoff:3.500A) removed outlier: 10.723A pdb=" N THR G 290 " --> pdb=" O GLY G 451 " (cutoff:3.500A) removed outlier: 12.099A pdb=" N ILE G 453 " --> pdb=" O PHE G 288 " (cutoff:3.500A) removed outlier: 12.147A pdb=" N PHE G 288 " --> pdb=" O ILE G 453 " (cutoff:3.500A) removed outlier: 10.772A pdb=" N THR G 455 " --> pdb=" O VAL G 286 " (cutoff:3.500A) removed outlier: 10.523A pdb=" N VAL G 286 " --> pdb=" O THR G 455 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N GLN G 293 " --> pdb=" O SER G 334 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N ALA G 329 " --> pdb=" O CYS G 418 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N PHE G 382 " --> pdb=" O LYS G 421 " (cutoff:3.500A) Processing sheet with id=AS1, first strand: chain 'G' and resid 259 through 260 removed outlier: 6.712A pdb=" N LEU G 260 " --> pdb=" O THR G 450 " (cutoff:3.500A) removed outlier: 5.387A pdb=" N GLY G 441 " --> pdb=" O ASN G 300 " (cutoff:3.500A) removed outlier: 5.318A pdb=" N ASN G 300 " --> pdb=" O GLY G 441 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N GLY G 451 " --> pdb=" O THR G 290 " (cutoff:3.500A) removed outlier: 10.723A pdb=" N THR G 290 " --> pdb=" O GLY G 451 " (cutoff:3.500A) removed outlier: 12.099A pdb=" N ILE G 453 " --> pdb=" O PHE G 288 " (cutoff:3.500A) removed outlier: 12.147A pdb=" N PHE G 288 " --> pdb=" O ILE G 453 " (cutoff:3.500A) removed outlier: 10.772A pdb=" N THR G 455 " --> pdb=" O VAL G 286 " (cutoff:3.500A) removed outlier: 10.523A pdb=" N VAL G 286 " --> pdb=" O THR G 455 " (cutoff:3.500A) Processing sheet with id=AS2, first strand: chain 'G' and resid 259 through 260 removed outlier: 6.712A pdb=" N LEU G 260 " --> pdb=" O THR G 450 " (cutoff:3.500A) removed outlier: 5.387A pdb=" N GLY G 441 " --> pdb=" O ASN G 300 " (cutoff:3.500A) removed outlier: 5.318A pdb=" N ASN G 300 " --> pdb=" O GLY G 441 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N GLY G 451 " --> pdb=" O THR G 290 " (cutoff:3.500A) removed outlier: 10.723A pdb=" N THR G 290 " --> pdb=" O GLY G 451 " (cutoff:3.500A) removed outlier: 12.099A pdb=" N ILE G 453 " --> pdb=" O PHE G 288 " (cutoff:3.500A) removed outlier: 12.147A pdb=" N PHE G 288 " --> pdb=" O ILE G 453 " (cutoff:3.500A) removed outlier: 10.772A pdb=" N THR G 455 " --> pdb=" O VAL G 286 " (cutoff:3.500A) removed outlier: 10.523A pdb=" N VAL G 286 " --> pdb=" O THR G 455 " (cutoff:3.500A) removed outlier: 7.453A pdb=" N ASN G 301 " --> pdb=" O ILE G 323 " (cutoff:3.500A) removed outlier: 4.904A pdb=" N ILE G 323 " --> pdb=" O ASN G 301 " (cutoff:3.500A) removed outlier: 6.454A pdb=" N THR G 303 " --> pdb=" O GLY G 321 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N GLN G 315 " --> pdb=" O ILE G 309 " (cutoff:3.500A) Processing sheet with id=AS3, first strand: chain 'G' and resid 259 through 260 removed outlier: 6.712A pdb=" N LEU G 260 " --> pdb=" O THR G 450 " (cutoff:3.500A) removed outlier: 6.397A pdb=" N ILE G 358 " --> pdb=" O GLU G 466 " (cutoff:3.500A) removed outlier: 7.503A pdb=" N PHE G 468 " --> pdb=" O ILE G 358 " (cutoff:3.500A) removed outlier: 6.243A pdb=" N ARG G 360 " --> pdb=" O PHE G 468 " (cutoff:3.500A) Processing sheet with id=AS4, first strand: chain 'G' and resid 259 through 260 removed outlier: 6.712A pdb=" N LEU G 260 " --> pdb=" O THR G 450 " (cutoff:3.500A) removed outlier: 5.387A pdb=" N GLY G 441 " --> pdb=" O ASN G 300 " (cutoff:3.500A) removed outlier: 5.318A pdb=" N ASN G 300 " --> pdb=" O GLY G 441 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N GLY G 451 " --> pdb=" O THR G 290 " (cutoff:3.500A) removed outlier: 10.723A pdb=" N THR G 290 " --> pdb=" O GLY G 451 " (cutoff:3.500A) removed outlier: 12.099A pdb=" N ILE G 453 " --> pdb=" O PHE G 288 " (cutoff:3.500A) removed outlier: 12.147A pdb=" N PHE G 288 " --> pdb=" O ILE G 453 " (cutoff:3.500A) removed outlier: 10.772A pdb=" N THR G 455 " --> pdb=" O VAL G 286 " (cutoff:3.500A) removed outlier: 10.523A pdb=" N VAL G 286 " --> pdb=" O THR G 455 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N GLN G 293 " --> pdb=" O SER G 334 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N ALA G 329 " --> pdb=" O CYS G 418 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N PHE G 382 " --> pdb=" O LYS G 421 " (cutoff:3.500A) Processing sheet with id=AS5, first strand: chain 'G' and resid 271 through 274 removed outlier: 10.523A pdb=" N VAL G 286 " --> pdb=" O THR G 455 " (cutoff:3.500A) removed outlier: 10.772A pdb=" N THR G 455 " --> pdb=" O VAL G 286 " (cutoff:3.500A) removed outlier: 12.147A pdb=" N PHE G 288 " --> pdb=" O ILE G 453 " (cutoff:3.500A) removed outlier: 12.099A pdb=" N ILE G 453 " --> pdb=" O PHE G 288 " (cutoff:3.500A) removed outlier: 10.723A pdb=" N THR G 290 " --> pdb=" O GLY G 451 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N GLY G 451 " --> pdb=" O THR G 290 " (cutoff:3.500A) removed outlier: 5.318A pdb=" N ASN G 300 " --> pdb=" O GLY G 441 " (cutoff:3.500A) removed outlier: 5.387A pdb=" N GLY G 441 " --> pdb=" O ASN G 300 " (cutoff:3.500A) removed outlier: 6.712A pdb=" N LEU G 260 " --> pdb=" O THR G 450 " (cutoff:3.500A) Processing sheet with id=AS6, first strand: chain 'G' and resid 271 through 274 removed outlier: 6.721A pdb=" N GLN G 293 " --> pdb=" O SER G 334 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N ALA G 329 " --> pdb=" O CYS G 418 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N PHE G 382 " --> pdb=" O LYS G 421 " (cutoff:3.500A) Processing sheet with id=AS7, first strand: chain 'G' and resid 271 through 274 removed outlier: 10.523A pdb=" N VAL G 286 " --> pdb=" O THR G 455 " (cutoff:3.500A) removed outlier: 10.772A pdb=" N THR G 455 " --> pdb=" O VAL G 286 " (cutoff:3.500A) removed outlier: 12.147A pdb=" N PHE G 288 " --> pdb=" O ILE G 453 " (cutoff:3.500A) removed outlier: 12.099A pdb=" N ILE G 453 " --> pdb=" O PHE G 288 " (cutoff:3.500A) removed outlier: 10.723A pdb=" N THR G 290 " --> pdb=" O GLY G 451 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N GLY G 451 " --> pdb=" O THR G 290 " (cutoff:3.500A) removed outlier: 5.318A pdb=" N ASN G 300 " --> pdb=" O GLY G 441 " (cutoff:3.500A) removed outlier: 5.387A pdb=" N GLY G 441 " --> pdb=" O ASN G 300 " (cutoff:3.500A) removed outlier: 6.397A pdb=" N ILE G 358 " --> pdb=" O GLU G 466 " (cutoff:3.500A) removed outlier: 7.503A pdb=" N PHE G 468 " --> pdb=" O ILE G 358 " (cutoff:3.500A) removed outlier: 6.243A pdb=" N ARG G 360 " --> pdb=" O PHE G 468 " (cutoff:3.500A) Processing sheet with id=AS8, first strand: chain 'G' and resid 315 through 323 removed outlier: 6.923A pdb=" N GLN G 315 " --> pdb=" O ILE G 309 " (cutoff:3.500A) removed outlier: 6.454A pdb=" N THR G 303 " --> pdb=" O GLY G 321 " (cutoff:3.500A) removed outlier: 4.904A pdb=" N ILE G 323 " --> pdb=" O ASN G 301 " (cutoff:3.500A) removed outlier: 7.453A pdb=" N ASN G 301 " --> pdb=" O ILE G 323 " (cutoff:3.500A) removed outlier: 10.523A pdb=" N VAL G 286 " --> pdb=" O THR G 455 " (cutoff:3.500A) removed outlier: 10.772A pdb=" N THR G 455 " --> pdb=" O VAL G 286 " (cutoff:3.500A) removed outlier: 12.147A pdb=" N PHE G 288 " --> pdb=" O ILE G 453 " (cutoff:3.500A) removed outlier: 12.099A pdb=" N ILE G 453 " --> pdb=" O PHE G 288 " (cutoff:3.500A) removed outlier: 10.723A pdb=" N THR G 290 " --> pdb=" O GLY G 451 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N GLY G 451 " --> pdb=" O THR G 290 " (cutoff:3.500A) removed outlier: 5.318A pdb=" N ASN G 300 " --> pdb=" O GLY G 441 " (cutoff:3.500A) removed outlier: 5.387A pdb=" N GLY G 441 " --> pdb=" O ASN G 300 " (cutoff:3.500A) removed outlier: 6.712A pdb=" N LEU G 260 " --> pdb=" O THR G 450 " (cutoff:3.500A) Processing sheet with id=AS9, first strand: chain 'G' and resid 315 through 323 removed outlier: 6.923A pdb=" N GLN G 315 " --> pdb=" O ILE G 309 " (cutoff:3.500A) removed outlier: 6.454A pdb=" N THR G 303 " --> pdb=" O GLY G 321 " (cutoff:3.500A) removed outlier: 4.904A pdb=" N ILE G 323 " --> pdb=" O ASN G 301 " (cutoff:3.500A) removed outlier: 7.453A pdb=" N ASN G 301 " --> pdb=" O ILE G 323 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N GLN G 293 " --> pdb=" O SER G 334 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N ALA G 329 " --> pdb=" O CYS G 418 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N PHE G 382 " --> pdb=" O LYS G 421 " (cutoff:3.500A) Processing sheet with id=AT1, first strand: chain 'G' and resid 315 through 323 removed outlier: 6.923A pdb=" N GLN G 315 " --> pdb=" O ILE G 309 " (cutoff:3.500A) removed outlier: 6.454A pdb=" N THR G 303 " --> pdb=" O GLY G 321 " (cutoff:3.500A) removed outlier: 4.904A pdb=" N ILE G 323 " --> pdb=" O ASN G 301 " (cutoff:3.500A) removed outlier: 7.453A pdb=" N ASN G 301 " --> pdb=" O ILE G 323 " (cutoff:3.500A) removed outlier: 10.523A pdb=" N VAL G 286 " --> pdb=" O THR G 455 " (cutoff:3.500A) removed outlier: 10.772A pdb=" N THR G 455 " --> pdb=" O VAL G 286 " (cutoff:3.500A) removed outlier: 12.147A pdb=" N PHE G 288 " --> pdb=" O ILE G 453 " (cutoff:3.500A) removed outlier: 12.099A pdb=" N ILE G 453 " --> pdb=" O PHE G 288 " (cutoff:3.500A) removed outlier: 10.723A pdb=" N THR G 290 " --> pdb=" O GLY G 451 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N GLY G 451 " --> pdb=" O THR G 290 " (cutoff:3.500A) removed outlier: 5.318A pdb=" N ASN G 300 " --> pdb=" O GLY G 441 " (cutoff:3.500A) removed outlier: 5.387A pdb=" N GLY G 441 " --> pdb=" O ASN G 300 " (cutoff:3.500A) removed outlier: 6.397A pdb=" N ILE G 358 " --> pdb=" O GLU G 466 " (cutoff:3.500A) removed outlier: 7.503A pdb=" N PHE G 468 " --> pdb=" O ILE G 358 " (cutoff:3.500A) removed outlier: 6.243A pdb=" N ARG G 360 " --> pdb=" O PHE G 468 " (cutoff:3.500A) Processing sheet with id=AT2, first strand: chain 'G' and resid 374 through 378 removed outlier: 4.345A pdb=" N PHE G 382 " --> pdb=" O LYS G 421 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N ALA G 329 " --> pdb=" O CYS G 418 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N GLN G 293 " --> pdb=" O SER G 334 " (cutoff:3.500A) Processing sheet with id=AT3, first strand: chain 'G' and resid 374 through 378 removed outlier: 4.345A pdb=" N PHE G 382 " --> pdb=" O LYS G 421 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N ALA G 329 " --> pdb=" O CYS G 418 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N GLN G 293 " --> pdb=" O SER G 334 " (cutoff:3.500A) removed outlier: 7.453A pdb=" N ASN G 301 " --> pdb=" O ILE G 323 " (cutoff:3.500A) removed outlier: 4.904A pdb=" N ILE G 323 " --> pdb=" O ASN G 301 " (cutoff:3.500A) removed outlier: 6.454A pdb=" N THR G 303 " --> pdb=" O GLY G 321 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N GLN G 315 " --> pdb=" O ILE G 309 " (cutoff:3.500A) Processing sheet with id=AT4, first strand: chain 'G' and resid 374 through 378 removed outlier: 4.345A pdb=" N PHE G 382 " --> pdb=" O LYS G 421 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N ALA G 329 " --> pdb=" O CYS G 418 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N GLN G 293 " --> pdb=" O SER G 334 " (cutoff:3.500A) removed outlier: 10.523A pdb=" N VAL G 286 " --> pdb=" O THR G 455 " (cutoff:3.500A) removed outlier: 10.772A pdb=" N THR G 455 " --> pdb=" O VAL G 286 " (cutoff:3.500A) removed outlier: 12.147A pdb=" N PHE G 288 " --> pdb=" O ILE G 453 " (cutoff:3.500A) removed outlier: 12.099A pdb=" N ILE G 453 " --> pdb=" O PHE G 288 " (cutoff:3.500A) removed outlier: 10.723A pdb=" N THR G 290 " --> pdb=" O GLY G 451 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N GLY G 451 " --> pdb=" O THR G 290 " (cutoff:3.500A) removed outlier: 5.318A pdb=" N ASN G 300 " --> pdb=" O GLY G 441 " (cutoff:3.500A) removed outlier: 5.387A pdb=" N GLY G 441 " --> pdb=" O ASN G 300 " (cutoff:3.500A) removed outlier: 6.712A pdb=" N LEU G 260 " --> pdb=" O THR G 450 " (cutoff:3.500A) Processing sheet with id=AT5, first strand: chain 'G' and resid 374 through 378 removed outlier: 4.345A pdb=" N PHE G 382 " --> pdb=" O LYS G 421 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N ALA G 329 " --> pdb=" O CYS G 418 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N GLN G 293 " --> pdb=" O SER G 334 " (cutoff:3.500A) removed outlier: 10.523A pdb=" N VAL G 286 " --> pdb=" O THR G 455 " (cutoff:3.500A) removed outlier: 10.772A pdb=" N THR G 455 " --> pdb=" O VAL G 286 " (cutoff:3.500A) removed outlier: 12.147A pdb=" N PHE G 288 " --> pdb=" O ILE G 453 " (cutoff:3.500A) removed outlier: 12.099A pdb=" N ILE G 453 " --> pdb=" O PHE G 288 " (cutoff:3.500A) removed outlier: 10.723A pdb=" N THR G 290 " --> pdb=" O GLY G 451 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N GLY G 451 " --> pdb=" O THR G 290 " (cutoff:3.500A) removed outlier: 5.318A pdb=" N ASN G 300 " --> pdb=" O GLY G 441 " (cutoff:3.500A) removed outlier: 5.387A pdb=" N GLY G 441 " --> pdb=" O ASN G 300 " (cutoff:3.500A) removed outlier: 6.397A pdb=" N ILE G 358 " --> pdb=" O GLU G 466 " (cutoff:3.500A) removed outlier: 7.503A pdb=" N PHE G 468 " --> pdb=" O ILE G 358 " (cutoff:3.500A) removed outlier: 6.243A pdb=" N ARG G 360 " --> pdb=" O PHE G 468 " (cutoff:3.500A) Processing sheet with id=AT6, first strand: chain 'G' and resid 393 through 395 removed outlier: 6.397A pdb=" N ILE G 358 " --> pdb=" O GLU G 466 " (cutoff:3.500A) removed outlier: 7.503A pdb=" N PHE G 468 " --> pdb=" O ILE G 358 " (cutoff:3.500A) removed outlier: 6.243A pdb=" N ARG G 360 " --> pdb=" O PHE G 468 " (cutoff:3.500A) removed outlier: 6.712A pdb=" N LEU G 260 " --> pdb=" O THR G 450 " (cutoff:3.500A) Processing sheet with id=AT7, first strand: chain 'G' and resid 393 through 395 removed outlier: 6.397A pdb=" N ILE G 358 " --> pdb=" O GLU G 466 " (cutoff:3.500A) removed outlier: 7.503A pdb=" N PHE G 468 " --> pdb=" O ILE G 358 " (cutoff:3.500A) removed outlier: 6.243A pdb=" N ARG G 360 " --> pdb=" O PHE G 468 " (cutoff:3.500A) removed outlier: 5.387A pdb=" N GLY G 441 " --> pdb=" O ASN G 300 " (cutoff:3.500A) removed outlier: 5.318A pdb=" N ASN G 300 " --> pdb=" O GLY G 441 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N GLY G 451 " --> pdb=" O THR G 290 " (cutoff:3.500A) removed outlier: 10.723A pdb=" N THR G 290 " --> pdb=" O GLY G 451 " (cutoff:3.500A) removed outlier: 12.099A pdb=" N ILE G 453 " --> pdb=" O PHE G 288 " (cutoff:3.500A) removed outlier: 12.147A pdb=" N PHE G 288 " --> pdb=" O ILE G 453 " (cutoff:3.500A) removed outlier: 10.772A pdb=" N THR G 455 " --> pdb=" O VAL G 286 " (cutoff:3.500A) removed outlier: 10.523A pdb=" N VAL G 286 " --> pdb=" O THR G 455 " (cutoff:3.500A) Processing sheet with id=AT8, first strand: chain 'G' and resid 393 through 395 removed outlier: 6.397A pdb=" N ILE G 358 " --> pdb=" O GLU G 466 " (cutoff:3.500A) removed outlier: 7.503A pdb=" N PHE G 468 " --> pdb=" O ILE G 358 " (cutoff:3.500A) removed outlier: 6.243A pdb=" N ARG G 360 " --> pdb=" O PHE G 468 " (cutoff:3.500A) removed outlier: 5.387A pdb=" N GLY G 441 " --> pdb=" O ASN G 300 " (cutoff:3.500A) removed outlier: 5.318A pdb=" N ASN G 300 " --> pdb=" O GLY G 441 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N GLY G 451 " --> pdb=" O THR G 290 " (cutoff:3.500A) removed outlier: 10.723A pdb=" N THR G 290 " --> pdb=" O GLY G 451 " (cutoff:3.500A) removed outlier: 12.099A pdb=" N ILE G 453 " --> pdb=" O PHE G 288 " (cutoff:3.500A) removed outlier: 12.147A pdb=" N PHE G 288 " --> pdb=" O ILE G 453 " (cutoff:3.500A) removed outlier: 10.772A pdb=" N THR G 455 " --> pdb=" O VAL G 286 " (cutoff:3.500A) removed outlier: 10.523A pdb=" N VAL G 286 " --> pdb=" O THR G 455 " (cutoff:3.500A) removed outlier: 7.453A pdb=" N ASN G 301 " --> pdb=" O ILE G 323 " (cutoff:3.500A) removed outlier: 4.904A pdb=" N ILE G 323 " --> pdb=" O ASN G 301 " (cutoff:3.500A) removed outlier: 6.454A pdb=" N THR G 303 " --> pdb=" O GLY G 321 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N GLN G 315 " --> pdb=" O ILE G 309 " (cutoff:3.500A) Processing sheet with id=AT9, first strand: chain 'G' and resid 393 through 395 removed outlier: 6.397A pdb=" N ILE G 358 " --> pdb=" O GLU G 466 " (cutoff:3.500A) removed outlier: 7.503A pdb=" N PHE G 468 " --> pdb=" O ILE G 358 " (cutoff:3.500A) removed outlier: 6.243A pdb=" N ARG G 360 " --> pdb=" O PHE G 468 " (cutoff:3.500A) removed outlier: 5.387A pdb=" N GLY G 441 " --> pdb=" O ASN G 300 " (cutoff:3.500A) removed outlier: 5.318A pdb=" N ASN G 300 " --> pdb=" O GLY G 441 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N GLY G 451 " --> pdb=" O THR G 290 " (cutoff:3.500A) removed outlier: 10.723A pdb=" N THR G 290 " --> pdb=" O GLY G 451 " (cutoff:3.500A) removed outlier: 12.099A pdb=" N ILE G 453 " --> pdb=" O PHE G 288 " (cutoff:3.500A) removed outlier: 12.147A pdb=" N PHE G 288 " --> pdb=" O ILE G 453 " (cutoff:3.500A) removed outlier: 10.772A pdb=" N THR G 455 " --> pdb=" O VAL G 286 " (cutoff:3.500A) removed outlier: 10.523A pdb=" N VAL G 286 " --> pdb=" O THR G 455 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N GLN G 293 " --> pdb=" O SER G 334 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N ALA G 329 " --> pdb=" O CYS G 418 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N PHE G 382 " --> pdb=" O LYS G 421 " (cutoff:3.500A) Processing sheet with id=AU1, first strand: chain 'C' and resid 3 through 7 Processing sheet with id=AU2, first strand: chain 'C' and resid 11 through 12 removed outlier: 4.142A pdb=" N TYR C 33 " --> pdb=" O THR C 95 " (cutoff:3.500A) removed outlier: 6.550A pdb=" N TRP C 34 " --> pdb=" O TYR C 50 " (cutoff:3.500A) removed outlier: 4.354A pdb=" N TYR C 50 " --> pdb=" O TRP C 34 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N TRP C 36 " --> pdb=" O ILE C 48 " (cutoff:3.500A) Processing sheet with id=AU3, first strand: chain 'C' and resid 11 through 12 removed outlier: 7.024A pdb=" N CYS C 92 " --> pdb=" O TRP C 103 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N TRP C 103 " --> pdb=" O CYS C 92 " (cutoff:3.500A) removed outlier: 6.651A pdb=" N THR C 94 " --> pdb=" O ASP C 101 " (cutoff:3.500A) Processing sheet with id=AU4, first strand: chain 'L' and resid 6 through 13 removed outlier: 6.299A pdb=" N VAL L 11 " --> pdb=" O ILE L 105 " (cutoff:3.500A) removed outlier: 6.584A pdb=" N TRP L 35 " --> pdb=" O ILE L 47 " (cutoff:3.500A) Processing sheet with id=AU5, first strand: chain 'L' and resid 19 through 23 Processing sheet with id=AU6, first strand: chain 'D' and resid 3 through 7 removed outlier: 5.473A pdb=" N GLU D 16 " --> pdb=" O GLY D 82B" (cutoff:3.500A) Processing sheet with id=AU7, first strand: chain 'D' and resid 11 through 12 removed outlier: 4.044A pdb=" N TYR D 33 " --> pdb=" O THR D 95 " (cutoff:3.500A) removed outlier: 6.660A pdb=" N TRP D 34 " --> pdb=" O TYR D 50 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N TYR D 50 " --> pdb=" O TRP D 34 " (cutoff:3.500A) removed outlier: 6.662A pdb=" N TRP D 36 " --> pdb=" O ILE D 48 " (cutoff:3.500A) Processing sheet with id=AU8, first strand: chain 'D' and resid 11 through 12 removed outlier: 7.191A pdb=" N CYS D 92 " --> pdb=" O TRP D 103 " (cutoff:3.500A) removed outlier: 4.703A pdb=" N TRP D 103 " --> pdb=" O CYS D 92 " (cutoff:3.500A) removed outlier: 6.444A pdb=" N THR D 94 " --> pdb=" O ASP D 101 " (cutoff:3.500A) Processing sheet with id=AU9, first strand: chain 'K' and resid 6 through 13 removed outlier: 6.616A pdb=" N TRP K 35 " --> pdb=" O ILE K 47 " (cutoff:3.500A) Processing sheet with id=AV1, first strand: chain 'K' and resid 19 through 23 Processing sheet with id=AV2, first strand: chain 'E' and resid 3 through 7 Processing sheet with id=AV3, first strand: chain 'E' and resid 11 through 12 removed outlier: 4.164A pdb=" N TYR E 33 " --> pdb=" O THR E 95 " (cutoff:3.500A) removed outlier: 6.588A pdb=" N TRP E 34 " --> pdb=" O TYR E 50 " (cutoff:3.500A) removed outlier: 4.360A pdb=" N TYR E 50 " --> pdb=" O TRP E 34 " (cutoff:3.500A) removed outlier: 6.687A pdb=" N TRP E 36 " --> pdb=" O ILE E 48 " (cutoff:3.500A) Processing sheet with id=AV4, first strand: chain 'E' and resid 11 through 12 removed outlier: 7.167A pdb=" N CYS E 92 " --> pdb=" O TRP E 103 " (cutoff:3.500A) removed outlier: 4.677A pdb=" N TRP E 103 " --> pdb=" O CYS E 92 " (cutoff:3.500A) removed outlier: 6.539A pdb=" N THR E 94 " --> pdb=" O ASP E 101 " (cutoff:3.500A) Processing sheet with id=AV5, first strand: chain 'M' and resid 6 through 13 removed outlier: 6.688A pdb=" N TRP M 35 " --> pdb=" O ILE M 47 " (cutoff:3.500A) Processing sheet with id=AV6, first strand: chain 'M' and resid 19 through 23 Processing sheet with id=AV7, first strand: chain 'F' and resid 3 through 6 Processing sheet with id=AV8, first strand: chain 'F' and resid 10 through 12 removed outlier: 8.212A pdb=" N TYR F 32 " --> pdb=" O ASP F 52 " (cutoff:3.500A) removed outlier: 5.728A pdb=" N ASP F 52 " --> pdb=" O TYR F 32 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N ILE F 34 " --> pdb=" O THR F 50 " (cutoff:3.500A) removed outlier: 4.544A pdb=" N THR F 50 " --> pdb=" O ILE F 34 " (cutoff:3.500A) removed outlier: 6.431A pdb=" N TRP F 36 " --> pdb=" O MET F 48 " (cutoff:3.500A) Processing sheet with id=AV9, first strand: chain 'F' and resid 10 through 12 removed outlier: 3.654A pdb=" N VAL F 100F" --> pdb=" O VAL F 96 " (cutoff:3.500A) Processing sheet with id=AW1, first strand: chain 'N' and resid 4 through 7 Processing sheet with id=AW2, first strand: chain 'N' and resid 10 through 13 removed outlier: 6.712A pdb=" N LEU N 33 " --> pdb=" O TYR N 49 " (cutoff:3.500A) removed outlier: 5.150A pdb=" N TYR N 49 " --> pdb=" O LEU N 33 " (cutoff:3.500A) removed outlier: 6.542A pdb=" N TRP N 35 " --> pdb=" O LEU N 47 " (cutoff:3.500A) Processing sheet with id=AW3, first strand: chain 'N' and resid 10 through 13 3938 hydrogen bonds defined for protein. 10665 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: 12.70 Time building geometry restraints manager: 2.67 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.18 - 1.32: 5175 1.32 - 1.46: 7434 1.46 - 1.60: 9455 1.60 - 1.74: 10 1.74 - 1.88: 158 Bond restraints: 22232 Sorted by residual: bond pdb=" C1 NAG W 2 " pdb=" O5 NAG W 2 " ideal model delta sigma weight residual 1.406 1.553 -0.147 2.00e-02 2.50e+03 5.43e+01 bond pdb=" C1 NAG b 2 " pdb=" O5 NAG b 2 " ideal model delta sigma weight residual 1.406 1.549 -0.143 2.00e-02 2.50e+03 5.09e+01 bond pdb=" C1 NAG R 2 " pdb=" O5 NAG R 2 " ideal model delta sigma weight residual 1.406 1.548 -0.142 2.00e-02 2.50e+03 5.06e+01 bond pdb=" C1 NAG P 2 " pdb=" O5 NAG P 2 " ideal model delta sigma weight residual 1.406 1.548 -0.142 2.00e-02 2.50e+03 5.02e+01 bond pdb=" C1 NAG A 631 " pdb=" O5 NAG A 631 " ideal model delta sigma weight residual 1.406 1.548 -0.142 2.00e-02 2.50e+03 5.02e+01 ... (remaining 22227 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.00: 23982 2.00 - 4.00: 5096 4.00 - 6.00: 934 6.00 - 8.00: 191 8.00 - 10.00: 35 Bond angle restraints: 30238 Sorted by residual: angle pdb=" C CYS H 239 " pdb=" N PRO H 240 " pdb=" CA PRO H 240 " ideal model delta sigma weight residual 119.56 128.27 -8.71 1.02e+00 9.61e-01 7.29e+01 angle pdb=" C CYS A 239 " pdb=" N PRO A 240 " pdb=" CA PRO A 240 " ideal model delta sigma weight residual 119.56 128.15 -8.59 1.02e+00 9.61e-01 7.10e+01 angle pdb=" C GLY C 8 " pdb=" N PRO C 9 " pdb=" CA PRO C 9 " ideal model delta sigma weight residual 119.56 128.13 -8.57 1.02e+00 9.61e-01 7.06e+01 angle pdb=" N LYS C 75 " pdb=" CA LYS C 75 " pdb=" C LYS C 75 " ideal model delta sigma weight residual 114.31 104.39 9.92 1.29e+00 6.01e-01 5.91e+01 angle pdb=" C GLN N 17 " pdb=" N PRO N 18 " pdb=" CA PRO N 18 " ideal model delta sigma weight residual 120.03 127.59 -7.56 9.90e-01 1.02e+00 5.83e+01 ... (remaining 30233 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 18.05: 12072 18.05 - 36.09: 320 36.09 - 54.14: 88 54.14 - 72.19: 44 72.19 - 90.23: 20 Dihedral angle restraints: 12544 sinusoidal: 5036 harmonic: 7508 Sorted by residual: dihedral pdb=" CB CYS G 228 " pdb=" SG CYS G 228 " pdb=" SG CYS G 239 " pdb=" CB CYS G 239 " ideal model delta sinusoidal sigma weight residual -86.00 -174.96 88.96 1 1.00e+01 1.00e-02 9.43e+01 dihedral pdb=" CB CYS A 228 " pdb=" SG CYS A 228 " pdb=" SG CYS A 239 " pdb=" CB CYS A 239 " ideal model delta sinusoidal sigma weight residual -86.00 -174.76 88.76 1 1.00e+01 1.00e-02 9.39e+01 dihedral pdb=" CB CYS H 228 " pdb=" SG CYS H 228 " pdb=" SG CYS H 239 " pdb=" CB CYS H 239 " ideal model delta sinusoidal sigma weight residual -86.00 -174.52 88.52 1 1.00e+01 1.00e-02 9.35e+01 ... (remaining 12541 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.110: 2694 0.110 - 0.220: 823 0.220 - 0.330: 125 0.330 - 0.440: 6 0.440 - 0.550: 12 Chirality restraints: 3660 Sorted by residual: chirality pdb=" C1 NAG W 2 " pdb=" O4 NAG W 1 " pdb=" C2 NAG W 2 " pdb=" O5 NAG W 2 " both_signs ideal model delta sigma weight residual False -2.40 -2.71 0.31 2.00e-02 2.50e+03 2.36e+02 chirality pdb=" C1 NAG P 2 " pdb=" O4 NAG P 1 " pdb=" C2 NAG P 2 " pdb=" O5 NAG P 2 " both_signs ideal model delta sigma weight residual False -2.40 -2.67 0.27 2.00e-02 2.50e+03 1.78e+02 chirality pdb=" C1 NAG R 2 " pdb=" O4 NAG R 1 " pdb=" C2 NAG R 2 " pdb=" O5 NAG R 2 " both_signs ideal model delta sigma weight residual False -2.40 -2.62 0.22 2.00e-02 2.50e+03 1.21e+02 ... (remaining 3657 not shown) Planarity restraints: 3736 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C2 NAG O 1 " 0.083 2.00e-02 2.50e+03 7.09e-02 6.28e+01 pdb=" C7 NAG O 1 " -0.022 2.00e-02 2.50e+03 pdb=" C8 NAG O 1 " -0.018 2.00e-02 2.50e+03 pdb=" N2 NAG O 1 " -0.112 2.00e-02 2.50e+03 pdb=" O7 NAG O 1 " 0.069 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRP H 69 " -0.064 2.00e-02 2.50e+03 3.40e-02 2.88e+01 pdb=" CG TRP H 69 " 0.006 2.00e-02 2.50e+03 pdb=" CD1 TRP H 69 " 0.018 2.00e-02 2.50e+03 pdb=" CD2 TRP H 69 " 0.037 2.00e-02 2.50e+03 pdb=" NE1 TRP H 69 " 0.013 2.00e-02 2.50e+03 pdb=" CE2 TRP H 69 " 0.010 2.00e-02 2.50e+03 pdb=" CE3 TRP H 69 " 0.049 2.00e-02 2.50e+03 pdb=" CZ2 TRP H 69 " -0.035 2.00e-02 2.50e+03 pdb=" CZ3 TRP H 69 " 0.007 2.00e-02 2.50e+03 pdb=" CH2 TRP H 69 " -0.041 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C2 NAG A 631 " -0.057 2.00e-02 2.50e+03 4.65e-02 2.71e+01 pdb=" C7 NAG A 631 " 0.014 2.00e-02 2.50e+03 pdb=" C8 NAG A 631 " -0.043 2.00e-02 2.50e+03 pdb=" N2 NAG A 631 " 0.073 2.00e-02 2.50e+03 pdb=" O7 NAG A 631 " 0.012 2.00e-02 2.50e+03 ... (remaining 3733 not shown) Histogram of nonbonded interaction distances: 2.05 - 2.62: 350 2.62 - 3.19: 19227 3.19 - 3.76: 34469 3.76 - 4.33: 49564 4.33 - 4.90: 77271 Nonbonded interactions: 180881 Sorted by model distance: nonbonded pdb=" O3 NAG I 701 " pdb=" O7 NAG I 701 " model vdw 2.046 3.040 nonbonded pdb=" N ASN G 133 " pdb=" OD1 ASN G 133 " model vdw 2.336 3.120 nonbonded pdb=" OG1 THR G 37 " pdb=" OG1 THR G 499 " model vdw 2.348 3.040 nonbonded pdb=" N ASN G 234 " pdb=" OD1 ASN G 234 " model vdw 2.368 3.120 nonbonded pdb=" O4 NAG G 603 " pdb=" O6 NAG G 603 " model vdw 2.379 3.040 ... (remaining 180876 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = (chain 'A' and (resid 35 through 603 or (resid 611 through 632 and (name C1 or n \ ame C2 or name C3 or name C4 or name C5 or name C6 or name C7 or name C8 or name \ N2 or name O3 or name O4 or name O5 or name O6 or name O7 )))) selection = (chain 'G' and (resid 35 through 609 or (resid 610 and (name C1 or name C2 or na \ me C3 or name C4 or name C5 or name C6 or name C7 or name C8 or name N2 or name \ O3 or name O4 or name O5 or name O6 or name O7 )))) selection = (chain 'H' and (resid 35 through 602 or (resid 610 through 612 and (name C1 or n \ ame C2 or name C3 or name C4 or name C5 or name C6 or name C7 or name C8 or name \ N2 or name O3 or name O4 or name O5 or name O6 or name O7 )))) } ncs_group { reference = (chain 'B' and resid 521 through 663) selection = (chain 'I' and resid 521 through 663) selection = chain 'J' } ncs_group { reference = chain 'C' selection = chain 'D' selection = chain 'E' } ncs_group { reference = chain 'K' selection = chain 'L' selection = chain 'M' } ncs_group { reference = chain 'O' selection = (chain 'P' and (name C1 or name C2 or name C3 or name C4 or name C5 or name C6 o \ r name C7 or name C8 or name N2 or name O3 or name O4 or name O5 or name O6 or n \ ame O7 )) selection = chain 'R' selection = chain 'V' selection = (chain 'W' and (name C1 or name C2 or name C3 or name C4 or name C5 or name C6 o \ r name C7 or name C8 or name N2 or name O3 or name O4 or name O5 or name O6 or n \ ame O7 )) selection = chain 'X' selection = (chain 'c' and (name C1 or name C2 or name C3 or name C4 or name C5 or name C6 o \ r name C7 or name C8 or name N2 or name O3 or name O4 or name O5 or name O6 or n \ ame O7 )) selection = (chain 'd' and (name C1 or name C2 or name C3 or name C4 or name C5 or name C6 o \ r name C7 or name C8 or name N2 or name O3 or name O4 or name O5 or name O6 or n \ ame O7 )) } ncs_group { reference = chain 'Q' selection = chain 'U' selection = chain 'Y' selection = (chain 'e' and ((resid 1 through 2 and (name C1 or name C2 or name C3 or name C4 \ or name C5 or name C6 or name C7 or name C8 or name N2 or name O3 or name O4 or \ name O5 or name O6 or name O7 )) or resid 3 through 5)) } ncs_group { reference = chain 'S' selection = chain 'Z' } ncs_group { reference = chain 'T' selection = chain 'a' selection = chain 'f' } ncs_group { reference = chain 'b' selection = chain 'g' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.760 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: 0.030 Extract box with map and model: 0.340 Check model and map are aligned: 0.070 Set scattering table: 0.060 Process input model: 35.080 Find NCS groups from input model: 0.530 Set up NCS constraints: 0.070 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: 0.000 Load rotamer database and sin/cos tables:2.090 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 41.030 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8049 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 : 0.021 0.162 22353 Z= 1.115 Angle : 1.790 13.374 30560 Z= 1.143 Chirality : 0.105 0.550 3660 Planarity : 0.009 0.071 3705 Dihedral : 10.399 90.233 7583 Min Nonbonded Distance : 2.046 Molprobity Statistics. All-atom Clashscore : 1.26 Ramachandran Plot: Outliers : 0.20 % Allowed : 2.63 % Favored : 97.17 % Rotamer: Outliers : 0.13 % Allowed : 0.26 % Favored : 99.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.67 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.05 (0.16), residues: 2547 helix: 0.34 (0.26), residues: 363 sheet: 0.52 (0.17), residues: 795 loop : 1.13 (0.17), residues: 1389 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.001 ARG C 66 TYR 0.057 0.008 TYR F 91 PHE 0.044 0.006 PHE L 67 TRP 0.064 0.009 TRP H 69 HIS 0.009 0.002 HIS H 374 Details of bonding type rmsd/Z covalent geometry : bond 0.02105 / 1.11 (22232) covalent geometry : angle 1.76089 / 1.14 (30238) SS BOND : bond 0.02489 / 1.55 ( 41) SS BOND : angle 2.54174 / 1.66 ( 82) hydrogen bonds : bond 0.15430 / 10.54 ( 833) hydrogen bonds : angle 8.54734 / 5.98 (10665) link_ALPHA1-2 : bond 0.04484 / 2.24 ( 4) link_ALPHA1-2 : angle 4.17468 / 2.88 ( 12) link_ALPHA1-3 : bond 0.03820 / 1.91 ( 9) link_ALPHA1-3 : angle 4.67778 / 3.61 ( 27) link_ALPHA1-6 : bond 0.03230 / 1.78 ( 6) link_ALPHA1-6 : angle 3.16111 / 2.50 ( 18) link_BETA1-4 : bond 0.03042 / 1.87 ( 30) link_BETA1-4 : angle 4.26736 / 2.90 ( 90) link_NAG-ASN : bond 0.02866 / 1.79 ( 31) link_NAG-ASN : angle 3.27028 / 2.22 ( 93) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5094 Ramachandran restraints generated. 2547 Oldfield, 0 Emsley, 2547 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5094 Ramachandran restraints generated. 2547 Oldfield, 0 Emsley, 2547 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 410 residues out of total 2300 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 407 time to evaluate : 0.867 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 95 MET cc_start: 0.9470 (ptm) cc_final: 0.8712 (ptm) REVERT: A 249 HIS cc_start: 0.8269 (p-80) cc_final: 0.8046 (p90) REVERT: A 443 ILE cc_start: 0.9398 (mt) cc_final: 0.8794 (mp) REVERT: A 475 MET cc_start: 0.9134 (mmt) cc_final: 0.8671 (mpp) REVERT: B 535 MET cc_start: 0.9195 (mmm) cc_final: 0.8974 (mmm) REVERT: B 603 ILE cc_start: 0.9479 (mt) cc_final: 0.8919 (pt) REVERT: B 654 GLU cc_start: 0.8280 (mt-10) cc_final: 0.7896 (tt0) REVERT: H 194 ILE cc_start: 0.9299 (tt) cc_final: 0.8934 (mt) REVERT: H 349 LEU cc_start: 0.9744 (mt) cc_final: 0.9529 (mt) REVERT: H 434 MET cc_start: 0.8511 (tmm) cc_final: 0.8207 (tmm) REVERT: J 528 SER cc_start: 0.9213 (m) cc_final: 0.8935 (t) REVERT: J 539 VAL cc_start: 0.9432 (t) cc_final: 0.9187 (t) REVERT: J 595 ILE cc_start: 0.9705 (mt) cc_final: 0.9366 (mt) REVERT: J 603 ILE cc_start: 0.9395 (mt) cc_final: 0.9130 (mt) REVERT: J 646 LEU cc_start: 0.9593 (mt) cc_final: 0.9377 (tp) REVERT: J 654 GLU cc_start: 0.9128 (mt-10) cc_final: 0.8919 (tt0) REVERT: J 655 LYS cc_start: 0.9246 (tmtt) cc_final: 0.8789 (tptp) REVERT: G 195 ASN cc_start: 0.8906 (m-40) cc_final: 0.8628 (m-40) REVERT: G 234 ASN cc_start: 0.9134 (OUTLIER) cc_final: 0.8509 (p0) REVERT: G 424 ILE cc_start: 0.9664 (mm) cc_final: 0.9387 (mm) REVERT: I 530 MET cc_start: 0.9185 (mtp) cc_final: 0.8876 (mtp) REVERT: I 579 ARG cc_start: 0.8759 (mtm-85) cc_final: 0.8354 (mtt90) REVERT: I 584 GLU cc_start: 0.9535 (mt-10) cc_final: 0.9042 (tp30) REVERT: I 603 ILE cc_start: 0.9591 (mt) cc_final: 0.8861 (mt) REVERT: I 622 ILE cc_start: 0.9713 (mt) cc_final: 0.9211 (mt) REVERT: I 634 GLU cc_start: 0.8316 (tp30) cc_final: 0.8010 (tp30) REVERT: K 13 VAL cc_start: 0.8378 (t) cc_final: 0.7894 (p) REVERT: K 21 ILE cc_start: 0.9606 (mt) cc_final: 0.9388 (mm) REVERT: K 28 LEU cc_start: 0.9368 (mt) cc_final: 0.8930 (tp) REVERT: K 47 ILE cc_start: 0.9145 (pt) cc_final: 0.8875 (mm) REVERT: E 100 MET cc_start: 0.7950 (mpp) cc_final: 0.7343 (mpp) REVERT: M 104 LEU cc_start: 0.8999 (tt) cc_final: 0.8692 (tt) REVERT: F 10 GLU cc_start: 0.7332 (tp30) cc_final: 0.7118 (tm-30) REVERT: F 52 ASP cc_start: 0.8545 (t0) cc_final: 0.8279 (p0) REVERT: F 72 ASP cc_start: 0.6901 (m-30) cc_final: 0.6584 (m-30) REVERT: F 89 THR cc_start: 0.8632 (m) cc_final: 0.8212 (t) REVERT: N 3 VAL cc_start: 0.9288 (t) cc_final: 0.9087 (p) REVERT: N 28 ASN cc_start: 0.8981 (p0) cc_final: 0.8701 (p0) REVERT: N 35 TRP cc_start: 0.8832 (m100) cc_final: 0.8617 (m100) outliers start: 3 outliers final: 1 residues processed: 410 average time/residue: 0.1881 time to fit residues: 112.6157 Evaluate side-chains 166 residues out of total 2300 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 164 time to evaluate : 0.834 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 257 random chunks: chunk 197 optimal weight: 40.0000 chunk 215 optimal weight: 5.9990 chunk 20 optimal weight: 6.9990 chunk 132 optimal weight: 3.9990 chunk 248 optimal weight: 6.9990 chunk 207 optimal weight: 5.9990 chunk 155 optimal weight: 7.9990 chunk 244 optimal weight: 6.9990 chunk 183 optimal weight: 8.9990 chunk 111 optimal weight: 5.9990 chunk 71 optimal weight: 5.9990 overall best weight: 5.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 67 ASN A 72 HIS A 105 HIS A 130 GLN A 188 ASN ** A 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 377 ASN A 422 GLN B 575 GLN H 99 ASN H 130 GLN H 188 ASN H 195 ASN H 422 GLN G 188 ASN G 195 ASN C 32 ASN D 5 GLN D 97 HIS F 23 GLN Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3024 r_free = 0.3024 target = 0.042701 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.2787 r_free = 0.2787 target = 0.036171 restraints weight = 166088.576| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 36)----------------| | r_work = 0.2827 r_free = 0.2827 target = 0.037230 restraints weight = 88918.613| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.2853 r_free = 0.2853 target = 0.037950 restraints weight = 56851.143| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 31)----------------| | r_work = 0.2871 r_free = 0.2871 target = 0.038438 restraints weight = 40749.622| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 29)----------------| | r_work = 0.2884 r_free = 0.2884 target = 0.038794 restraints weight = 31887.086| |-----------------------------------------------------------------------------| r_work (final): 0.2884 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8100 moved from start: 0.2813 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.065 22353 Z= 0.245 Angle : 0.837 13.944 30560 Z= 0.426 Chirality : 0.050 0.279 3660 Planarity : 0.006 0.110 3705 Dihedral : 5.582 64.324 2794 Min Nonbonded Distance : 2.455 Molprobity Statistics. All-atom Clashscore : 7.74 Ramachandran Plot: Outliers : 0.16 % Allowed : 2.79 % Favored : 97.06 % Rotamer: Outliers : 0.17 % Allowed : 1.65 % Favored : 98.17 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.67 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.91 (0.17), residues: 2547 helix: 1.38 (0.27), residues: 369 sheet: 0.58 (0.18), residues: 823 loop : 0.54 (0.17), residues: 1355 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.001 ARG L 39 TYR 0.035 0.002 TYR I 643 PHE 0.031 0.003 PHE K 67 TRP 0.034 0.003 TRP A 479 HIS 0.010 0.002 HIS D 68 Details of bonding type rmsd/Z covalent geometry : bond 0.00518 / 0.24 (22232) covalent geometry : angle 0.80371 / 0.42 (30238) SS BOND : bond 0.00458 / 0.29 ( 41) SS BOND : angle 1.29325 / 0.80 ( 82) hydrogen bonds : bond 0.05648 / 3.72 ( 833) hydrogen bonds : angle 2.85662 / 2.02 (10665) link_ALPHA1-2 : bond 0.01052 / 0.53 ( 4) link_ALPHA1-2 : angle 2.17578 / 1.70 ( 12) link_ALPHA1-3 : bond 0.00523 / 0.29 ( 9) link_ALPHA1-3 : angle 2.33513 / 1.75 ( 27) link_ALPHA1-6 : bond 0.00493 / 0.28 ( 6) link_ALPHA1-6 : angle 1.69839 / 1.23 ( 18) link_BETA1-4 : bond 0.00606 / 0.38 ( 30) link_BETA1-4 : angle 2.90959 / 2.01 ( 90) link_NAG-ASN : bond 0.00678 / 0.43 ( 31) link_NAG-ASN : angle 2.80375 / 1.74 ( 93) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5094 Ramachandran restraints generated. 2547 Oldfield, 0 Emsley, 2547 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5094 Ramachandran restraints generated. 2547 Oldfield, 0 Emsley, 2547 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 238 residues out of total 2300 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 234 time to evaluate : 0.868 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: A 39 TYR cc_start: 0.8866 (m-80) cc_final: 0.8659 (m-80) REVERT: A 95 MET cc_start: 0.9407 (ptm) cc_final: 0.8577 (ptm) REVERT: A 217 TYR cc_start: 0.8293 (m-80) cc_final: 0.7818 (m-80) REVERT: A 475 MET cc_start: 0.9066 (mmt) cc_final: 0.8736 (mmt) REVERT: B 530 MET cc_start: 0.8715 (mtm) cc_final: 0.8043 (mtm) REVERT: B 543 ASN cc_start: 0.9342 (t0) cc_final: 0.9029 (t0) REVERT: B 654 GLU cc_start: 0.8184 (mt-10) cc_final: 0.7777 (tt0) REVERT: H 95 MET cc_start: 0.8625 (ptt) cc_final: 0.8371 (ptt) REVERT: H 349 LEU cc_start: 0.9496 (mt) cc_final: 0.9239 (mt) REVERT: J 584 GLU cc_start: 0.8962 (mt-10) cc_final: 0.8276 (tm-30) REVERT: J 595 ILE cc_start: 0.9720 (mt) cc_final: 0.8560 (mt) REVERT: J 654 GLU cc_start: 0.9126 (mt-10) cc_final: 0.8742 (tt0) REVERT: J 655 LYS cc_start: 0.9202 (tmtt) cc_final: 0.8860 (tptp) REVERT: J 659 ASP cc_start: 0.8954 (m-30) cc_final: 0.8726 (m-30) REVERT: I 530 MET cc_start: 0.9082 (mtp) cc_final: 0.8703 (mtp) REVERT: I 584 GLU cc_start: 0.9333 (mt-10) cc_final: 0.8988 (mt-10) REVERT: I 603 ILE cc_start: 0.9577 (mt) cc_final: 0.9205 (mt) REVERT: I 622 ILE cc_start: 0.9436 (mt) cc_final: 0.9057 (mt) REVERT: I 634 GLU cc_start: 0.8301 (tp30) cc_final: 0.7979 (tp30) REVERT: I 643 TYR cc_start: 0.9440 (m-10) cc_final: 0.9210 (m-80) REVERT: C 103 TRP cc_start: 0.6466 (p90) cc_final: 0.5595 (p90) REVERT: L 94 ARG cc_start: 0.9254 (mtp180) cc_final: 0.9051 (mtm-85) REVERT: D 100 MET cc_start: 0.9380 (mpp) cc_final: 0.8993 (mpp) REVERT: K 21 ILE cc_start: 0.9700 (mt) cc_final: 0.9450 (mm) REVERT: K 28 LEU cc_start: 0.9413 (mt) cc_final: 0.8919 (tp) REVERT: K 73 LEU cc_start: 0.8255 (tp) cc_final: 0.7924 (tp) REVERT: K 86 TYR cc_start: 0.8132 (m-80) cc_final: 0.7848 (m-80) REVERT: E 13 LYS cc_start: 0.9510 (mptt) cc_final: 0.9274 (mmtm) REVERT: E 100 MET cc_start: 0.8110 (mpp) cc_final: 0.7686 (mpp) REVERT: F 48 MET cc_start: 0.8811 (mmp) cc_final: 0.8151 (mmm) REVERT: F 52 ASP cc_start: 0.8710 (t0) cc_final: 0.7903 (p0) REVERT: F 100 ILE cc_start: 0.9289 (pt) cc_final: 0.9083 (pt) REVERT: F 108 LEU cc_start: 0.8706 (pp) cc_final: 0.8317 (mt) REVERT: N 28 ASN cc_start: 0.8854 (p0) cc_final: 0.8391 (p0) REVERT: N 93 ASP cc_start: 0.7821 (p0) cc_final: 0.7449 (t0) REVERT: N 105 ASP cc_start: 0.8864 (p0) cc_final: 0.8281 (t70) outliers start: 4 outliers final: 1 residues processed: 238 average time/residue: 0.1588 time to fit residues: 58.8372 Evaluate side-chains 135 residues out of total 2300 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 134 time to evaluate : 0.845 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 257 random chunks: chunk 19 optimal weight: 3.9990 chunk 178 optimal weight: 30.0000 chunk 136 optimal weight: 7.9990 chunk 198 optimal weight: 20.0000 chunk 207 optimal weight: 30.0000 chunk 96 optimal weight: 9.9990 chunk 63 optimal weight: 9.9990 chunk 13 optimal weight: 10.0000 chunk 81 optimal weight: 6.9990 chunk 51 optimal weight: 10.0000 chunk 256 optimal weight: 10.0000 overall best weight: 7.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 234 ASN A 295 ASN ** A 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 103 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 160 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 188 ASN H 234 ASN G 170 GLN G 422 GLN ** C 97 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 97 HIS F 39 GLN F 64 GLN N 38 GLN N 90 GLN Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2945 r_free = 0.2945 target = 0.040330 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 31)----------------| | r_work = 0.2700 r_free = 0.2700 target = 0.033898 restraints weight = 174104.106| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.2738 r_free = 0.2738 target = 0.034879 restraints weight = 93671.567| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 33)----------------| | r_work = 0.2764 r_free = 0.2764 target = 0.035554 restraints weight = 60366.160| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 37)----------------| | r_work = 0.2782 r_free = 0.2782 target = 0.036007 restraints weight = 43753.390| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 32)----------------| | r_work = 0.2793 r_free = 0.2793 target = 0.036310 restraints weight = 34553.459| |-----------------------------------------------------------------------------| r_work (final): 0.2792 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8277 moved from start: 0.4042 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.059 22353 Z= 0.298 Angle : 0.849 14.025 30560 Z= 0.426 Chirality : 0.049 0.259 3660 Planarity : 0.006 0.119 3705 Dihedral : 5.589 53.789 2794 Min Nonbonded Distance : 2.368 Molprobity Statistics. All-atom Clashscore : 10.67 Ramachandran Plot: Outliers : 0.08 % Allowed : 3.97 % Favored : 95.96 % Rotamer: Outliers : 0.04 % Allowed : 3.26 % Favored : 96.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.67 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.67 (0.16), residues: 2547 helix: 1.11 (0.27), residues: 363 sheet: 0.73 (0.19), residues: 763 loop : 0.21 (0.16), residues: 1421 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.016 0.001 ARG F 13 TYR 0.023 0.002 TYR I 643 PHE 0.025 0.003 PHE M 98 TRP 0.034 0.003 TRP A 112 HIS 0.009 0.002 HIS M 89 Details of bonding type rmsd/Z covalent geometry : bond 0.00631 / 0.30 (22232) covalent geometry : angle 0.81679 / 0.42 (30238) SS BOND : bond 0.00455 / 0.30 ( 41) SS BOND : angle 1.19183 / 0.74 ( 82) hydrogen bonds : bond 0.05311 / 3.53 ( 833) hydrogen bonds : angle 2.72801 / 1.94 (10665) link_ALPHA1-2 : bond 0.00920 / 0.46 ( 4) link_ALPHA1-2 : angle 2.71307 / 1.96 ( 12) link_ALPHA1-3 : bond 0.00418 / 0.22 ( 9) link_ALPHA1-3 : angle 2.41977 / 1.82 ( 27) link_ALPHA1-6 : bond 0.00730 / 0.39 ( 6) link_ALPHA1-6 : angle 1.70207 / 1.22 ( 18) link_BETA1-4 : bond 0.00555 / 0.33 ( 30) link_BETA1-4 : angle 2.68281 / 1.83 ( 90) link_NAG-ASN : bond 0.00663 / 0.37 ( 31) link_NAG-ASN : angle 2.93897 / 1.84 ( 93) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5094 Ramachandran restraints generated. 2547 Oldfield, 0 Emsley, 2547 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5094 Ramachandran restraints generated. 2547 Oldfield, 0 Emsley, 2547 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 167 residues out of total 2300 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 166 time to evaluate : 0.715 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: A 95 MET cc_start: 0.9194 (ptm) cc_final: 0.8495 (ptm) REVERT: A 217 TYR cc_start: 0.8341 (m-80) cc_final: 0.7867 (m-80) REVERT: A 249 HIS cc_start: 0.8622 (p-80) cc_final: 0.8345 (p90) REVERT: A 426 MET cc_start: 0.8342 (ptp) cc_final: 0.8110 (pmm) REVERT: A 475 MET cc_start: 0.8951 (mmt) cc_final: 0.8728 (mmt) REVERT: B 530 MET cc_start: 0.8654 (mtm) cc_final: 0.8057 (mtt) REVERT: B 584 GLU cc_start: 0.9123 (mt-10) cc_final: 0.8916 (tt0) REVERT: B 654 GLU cc_start: 0.8310 (mt-10) cc_final: 0.7799 (tt0) REVERT: H 349 LEU cc_start: 0.9399 (mt) cc_final: 0.9105 (mt) REVERT: H 434 MET cc_start: 0.8456 (tmm) cc_final: 0.8172 (tmm) REVERT: J 654 GLU cc_start: 0.9166 (mt-10) cc_final: 0.8665 (tt0) REVERT: J 655 LYS cc_start: 0.9217 (tmtt) cc_final: 0.8816 (tptp) REVERT: J 659 ASP cc_start: 0.8967 (m-30) cc_final: 0.8672 (m-30) REVERT: I 584 GLU cc_start: 0.9300 (mt-10) cc_final: 0.8989 (tp30) REVERT: I 634 GLU cc_start: 0.8431 (tp30) cc_final: 0.8180 (tp30) REVERT: C 103 TRP cc_start: 0.6403 (p90) cc_final: 0.5674 (p90) REVERT: L 104 LEU cc_start: 0.9056 (tp) cc_final: 0.8724 (tt) REVERT: D 100 MET cc_start: 0.9379 (mpp) cc_final: 0.8584 (mpp) REVERT: K 21 ILE cc_start: 0.9682 (mt) cc_final: 0.9450 (mm) REVERT: K 47 ILE cc_start: 0.8921 (pt) cc_final: 0.8615 (tt) REVERT: K 86 TYR cc_start: 0.7956 (m-80) cc_final: 0.7643 (m-10) REVERT: K 104 LEU cc_start: 0.8979 (tt) cc_final: 0.8510 (tt) REVERT: E 73 LYS cc_start: 0.9124 (pttt) cc_final: 0.8652 (tppt) REVERT: F 48 MET cc_start: 0.9050 (mmp) cc_final: 0.8458 (mmm) REVERT: F 52 ASP cc_start: 0.8889 (t0) cc_final: 0.8652 (m-30) REVERT: F 80 LEU cc_start: 0.8695 (tp) cc_final: 0.8347 (tp) REVERT: F 108 LEU cc_start: 0.8721 (pp) cc_final: 0.8466 (mp) REVERT: N 28 ASN cc_start: 0.8864 (p0) cc_final: 0.8203 (p0) REVERT: N 103 LYS cc_start: 0.9224 (tttt) cc_final: 0.8595 (ptpp) outliers start: 1 outliers final: 0 residues processed: 167 average time/residue: 0.1625 time to fit residues: 42.5354 Evaluate side-chains 113 residues out of total 2300 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 113 time to evaluate : 0.695 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 257 random chunks: chunk 134 optimal weight: 3.9990 chunk 231 optimal weight: 20.0000 chunk 190 optimal weight: 30.0000 chunk 132 optimal weight: 0.9990 chunk 256 optimal weight: 8.9990 chunk 114 optimal weight: 10.0000 chunk 201 optimal weight: 2.9990 chunk 139 optimal weight: 9.9990 chunk 30 optimal weight: 4.9990 chunk 138 optimal weight: 5.9990 chunk 253 optimal weight: 20.0000 overall best weight: 3.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 348 GLN ** A 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 103 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 188 ASN J 625 ASN N 38 GLN ** N 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2969 r_free = 0.2969 target = 0.040979 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 29)----------------| | r_work = 0.2727 r_free = 0.2727 target = 0.034547 restraints weight = 171635.032| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.2767 r_free = 0.2767 target = 0.035575 restraints weight = 90665.172| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.2794 r_free = 0.2794 target = 0.036271 restraints weight = 57701.588| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 30)----------------| | r_work = 0.2812 r_free = 0.2812 target = 0.036741 restraints weight = 41398.956| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 38)----------------| | r_work = 0.2824 r_free = 0.2824 target = 0.037073 restraints weight = 32387.958| |-----------------------------------------------------------------------------| r_work (final): 0.2824 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8239 moved from start: 0.4367 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.038 22353 Z= 0.168 Angle : 0.691 12.820 30560 Z= 0.345 Chirality : 0.046 0.268 3660 Planarity : 0.004 0.048 3705 Dihedral : 5.212 52.047 2794 Min Nonbonded Distance : 2.416 Molprobity Statistics. All-atom Clashscore : 8.46 Ramachandran Plot: Outliers : 0.08 % Allowed : 3.57 % Favored : 96.35 % Rotamer: Outliers : 0.04 % Allowed : 1.61 % Favored : 98.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.67 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.74 (0.17), residues: 2547 helix: 1.37 (0.28), residues: 381 sheet: 0.83 (0.19), residues: 722 loop : 0.16 (0.16), residues: 1444 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.001 ARG D 30 TYR 0.016 0.002 TYR I 643 PHE 0.014 0.002 PHE G 383 TRP 0.032 0.002 TRP A 479 HIS 0.004 0.001 HIS G 105 Details of bonding type rmsd/Z covalent geometry : bond 0.00352 / 0.17 (22232) covalent geometry : angle 0.65878 / 0.34 (30238) SS BOND : bond 0.00434 / 0.29 ( 41) SS BOND : angle 1.12702 / 0.70 ( 82) hydrogen bonds : bond 0.04497 / 2.99 ( 833) hydrogen bonds : angle 2.49110 / 1.77 (10665) link_ALPHA1-2 : bond 0.01159 / 0.59 ( 4) link_ALPHA1-2 : angle 2.61061 / 1.91 ( 12) link_ALPHA1-3 : bond 0.00511 / 0.30 ( 9) link_ALPHA1-3 : angle 2.24522 / 1.70 ( 27) link_ALPHA1-6 : bond 0.00453 / 0.26 ( 6) link_ALPHA1-6 : angle 1.68760 / 1.23 ( 18) link_BETA1-4 : bond 0.00489 / 0.28 ( 30) link_BETA1-4 : angle 2.36885 / 1.62 ( 90) link_NAG-ASN : bond 0.00421 / 0.24 ( 31) link_NAG-ASN : angle 2.52961 / 1.58 ( 93) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5094 Ramachandran restraints generated. 2547 Oldfield, 0 Emsley, 2547 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5094 Ramachandran restraints generated. 2547 Oldfield, 0 Emsley, 2547 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 156 residues out of total 2300 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 155 time to evaluate : 0.839 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: A 95 MET cc_start: 0.9232 (ptm) cc_final: 0.8593 (ptm) REVERT: A 217 TYR cc_start: 0.8030 (m-80) cc_final: 0.7487 (m-80) REVERT: A 249 HIS cc_start: 0.8579 (p-80) cc_final: 0.8326 (p90) REVERT: A 271 MET cc_start: 0.8497 (mmm) cc_final: 0.8000 (mmt) REVERT: A 416 LEU cc_start: 0.9214 (mp) cc_final: 0.8709 (pp) REVERT: A 478 ASN cc_start: 0.8447 (m-40) cc_final: 0.8181 (t0) REVERT: A 479 TRP cc_start: 0.8363 (m-10) cc_final: 0.8102 (m-10) REVERT: B 530 MET cc_start: 0.8648 (mtm) cc_final: 0.7859 (mtt) REVERT: B 654 GLU cc_start: 0.8321 (mt-10) cc_final: 0.7628 (tt0) REVERT: H 349 LEU cc_start: 0.9322 (mt) cc_final: 0.9005 (mt) REVERT: J 584 GLU cc_start: 0.8693 (mt-10) cc_final: 0.8165 (tm-30) REVERT: J 654 GLU cc_start: 0.9163 (mt-10) cc_final: 0.8939 (tm-30) REVERT: J 655 LYS cc_start: 0.9253 (tmtt) cc_final: 0.8703 (tptp) REVERT: J 659 ASP cc_start: 0.8987 (m-30) cc_final: 0.8606 (m-30) REVERT: G 95 MET cc_start: 0.8947 (ptp) cc_final: 0.8577 (ptp) REVERT: I 530 MET cc_start: 0.8168 (mtm) cc_final: 0.7770 (ptp) REVERT: I 584 GLU cc_start: 0.9227 (mt-10) cc_final: 0.8882 (tp30) REVERT: I 622 ILE cc_start: 0.9712 (pt) cc_final: 0.9435 (pt) REVERT: I 634 GLU cc_start: 0.8575 (tp30) cc_final: 0.8366 (tp30) REVERT: I 654 GLU cc_start: 0.9136 (mt-10) cc_final: 0.8864 (tt0) REVERT: C 103 TRP cc_start: 0.6211 (p90) cc_final: 0.5617 (p90) REVERT: L 104 LEU cc_start: 0.9115 (tp) cc_final: 0.8853 (tt) REVERT: D 100 MET cc_start: 0.9328 (mpp) cc_final: 0.8856 (mmt) REVERT: K 21 ILE cc_start: 0.9677 (mt) cc_final: 0.9410 (mm) REVERT: K 47 ILE cc_start: 0.8867 (pt) cc_final: 0.8498 (tt) REVERT: K 104 LEU cc_start: 0.8877 (tt) cc_final: 0.8352 (tt) REVERT: E 73 LYS cc_start: 0.9105 (pttt) cc_final: 0.8583 (tppt) REVERT: E 100 MET cc_start: 0.8060 (mpp) cc_final: 0.7731 (mpp) REVERT: M 6 PHE cc_start: 0.8381 (p90) cc_final: 0.8069 (p90) REVERT: F 32 TYR cc_start: 0.8874 (p90) cc_final: 0.8634 (p90) REVERT: F 48 MET cc_start: 0.9008 (mmp) cc_final: 0.8319 (mmm) REVERT: F 52 ASP cc_start: 0.8939 (t0) cc_final: 0.8517 (m-30) REVERT: F 72 ASP cc_start: 0.7840 (m-30) cc_final: 0.7533 (m-30) REVERT: F 79 TYR cc_start: 0.8460 (m-10) cc_final: 0.8143 (m-10) REVERT: F 80 LEU cc_start: 0.8669 (tp) cc_final: 0.8069 (tp) REVERT: F 108 LEU cc_start: 0.8742 (pp) cc_final: 0.8501 (mp) REVERT: N 28 ASN cc_start: 0.8853 (p0) cc_final: 0.8190 (p0) REVERT: N 93 ASP cc_start: 0.7658 (p0) cc_final: 0.7455 (t0) REVERT: N 103 LYS cc_start: 0.9240 (tttt) cc_final: 0.8546 (ptpp) REVERT: N 105 ASP cc_start: 0.8793 (p0) cc_final: 0.8286 (t70) outliers start: 1 outliers final: 0 residues processed: 156 average time/residue: 0.1484 time to fit residues: 37.2427 Evaluate side-chains 119 residues out of total 2300 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 119 time to evaluate : 0.642 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 257 random chunks: chunk 256 optimal weight: 2.9990 chunk 94 optimal weight: 1.9990 chunk 35 optimal weight: 2.9990 chunk 32 optimal weight: 8.9990 chunk 190 optimal weight: 30.0000 chunk 117 optimal weight: 0.9990 chunk 26 optimal weight: 1.9990 chunk 31 optimal weight: 6.9990 chunk 73 optimal weight: 8.9990 chunk 14 optimal weight: 6.9990 chunk 254 optimal weight: 10.0000 overall best weight: 2.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... H 103 GLN H 188 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2986 r_free = 0.2986 target = 0.041436 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.2743 r_free = 0.2743 target = 0.034970 restraints weight = 169298.453| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 19)----------------| | r_work = 0.2783 r_free = 0.2783 target = 0.035992 restraints weight = 89674.977| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 31)----------------| | r_work = 0.2810 r_free = 0.2810 target = 0.036712 restraints weight = 57301.570| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 28)----------------| | r_work = 0.2827 r_free = 0.2827 target = 0.037167 restraints weight = 41116.054| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 25)----------------| | r_work = 0.2841 r_free = 0.2841 target = 0.037515 restraints weight = 32500.949| |-----------------------------------------------------------------------------| r_work (final): 0.2842 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8220 moved from start: 0.4579 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.047 22353 Z= 0.133 Angle : 0.657 12.117 30560 Z= 0.326 Chirality : 0.045 0.259 3660 Planarity : 0.004 0.050 3705 Dihedral : 5.002 49.677 2794 Min Nonbonded Distance : 2.433 Molprobity Statistics. All-atom Clashscore : 8.23 Ramachandran Plot: Outliers : 0.08 % Allowed : 4.00 % Favored : 95.92 % Rotamer: Outliers : 0.04 % Allowed : 1.39 % Favored : 98.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.67 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.79 (0.17), residues: 2547 helix: 1.49 (0.28), residues: 381 sheet: 0.85 (0.19), residues: 717 loop : 0.19 (0.16), residues: 1449 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG J 542 TYR 0.045 0.001 TYR I 643 PHE 0.015 0.001 PHE G 383 TRP 0.031 0.002 TRP A 112 HIS 0.005 0.001 HIS A 374 Details of bonding type rmsd/Z covalent geometry : bond 0.00280 / 0.13 (22232) covalent geometry : angle 0.62468 / 0.32 (30238) SS BOND : bond 0.00268 / 0.17 ( 41) SS BOND : angle 1.06973 / 0.71 ( 82) hydrogen bonds : bond 0.04328 / 2.89 ( 833) hydrogen bonds : angle 2.39288 / 1.70 (10665) link_ALPHA1-2 : bond 0.01155 / 0.59 ( 4) link_ALPHA1-2 : angle 2.66139 / 1.90 ( 12) link_ALPHA1-3 : bond 0.00587 / 0.35 ( 9) link_ALPHA1-3 : angle 2.22861 / 1.68 ( 27) link_ALPHA1-6 : bond 0.00538 / 0.31 ( 6) link_ALPHA1-6 : angle 1.56046 / 1.15 ( 18) link_BETA1-4 : bond 0.00558 / 0.31 ( 30) link_BETA1-4 : angle 2.25307 / 1.53 ( 90) link_NAG-ASN : bond 0.00457 / 0.27 ( 31) link_NAG-ASN : angle 2.47684 / 1.55 ( 93) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5094 Ramachandran restraints generated. 2547 Oldfield, 0 Emsley, 2547 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5094 Ramachandran restraints generated. 2547 Oldfield, 0 Emsley, 2547 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 155 residues out of total 2300 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 154 time to evaluate : 0.895 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 95 MET cc_start: 0.9255 (ptm) cc_final: 0.8559 (ptm) REVERT: A 217 TYR cc_start: 0.8116 (m-80) cc_final: 0.7436 (m-80) REVERT: A 271 MET cc_start: 0.8489 (mmm) cc_final: 0.8000 (mmt) REVERT: A 416 LEU cc_start: 0.9226 (mp) cc_final: 0.8720 (pp) REVERT: B 530 MET cc_start: 0.8578 (mtm) cc_final: 0.7858 (mtt) REVERT: B 535 MET cc_start: 0.9003 (mmm) cc_final: 0.8701 (mmm) REVERT: B 654 GLU cc_start: 0.8272 (mt-10) cc_final: 0.7590 (tt0) REVERT: H 349 LEU cc_start: 0.9329 (mt) cc_final: 0.8979 (mt) REVERT: H 434 MET cc_start: 0.8225 (tmm) cc_final: 0.7858 (tmm) REVERT: J 584 GLU cc_start: 0.9139 (mt-10) cc_final: 0.8394 (tm-30) REVERT: G 95 MET cc_start: 0.8870 (ptp) cc_final: 0.8465 (ptp) REVERT: I 530 MET cc_start: 0.8153 (mtm) cc_final: 0.7676 (ptp) REVERT: I 584 GLU cc_start: 0.9203 (mt-10) cc_final: 0.8825 (tp30) REVERT: I 622 ILE cc_start: 0.9718 (pt) cc_final: 0.9471 (pt) REVERT: I 634 GLU cc_start: 0.8632 (tp30) cc_final: 0.8381 (tp30) REVERT: I 654 GLU cc_start: 0.9120 (mt-10) cc_final: 0.8868 (tt0) REVERT: L 104 LEU cc_start: 0.9037 (tp) cc_final: 0.8792 (tt) REVERT: D 100 MET cc_start: 0.9304 (mpp) cc_final: 0.8588 (mpp) REVERT: K 47 ILE cc_start: 0.8861 (pt) cc_final: 0.8479 (tt) REVERT: K 104 LEU cc_start: 0.8748 (tt) cc_final: 0.8414 (tt) REVERT: E 73 LYS cc_start: 0.9088 (pttt) cc_final: 0.8653 (tptt) REVERT: E 100 MET cc_start: 0.7947 (mpp) cc_final: 0.7711 (mpp) REVERT: M 6 PHE cc_start: 0.8354 (p90) cc_final: 0.8034 (p90) REVERT: F 48 MET cc_start: 0.9012 (mmp) cc_final: 0.8296 (mmm) REVERT: F 52 ASP cc_start: 0.8952 (t0) cc_final: 0.8494 (m-30) REVERT: F 72 ASP cc_start: 0.7906 (m-30) cc_final: 0.7444 (m-30) REVERT: F 79 TYR cc_start: 0.8462 (m-10) cc_final: 0.8249 (m-10) REVERT: F 100 ILE cc_start: 0.9265 (pt) cc_final: 0.9028 (pt) REVERT: F 108 LEU cc_start: 0.8725 (pp) cc_final: 0.8476 (mt) REVERT: N 28 ASN cc_start: 0.8818 (p0) cc_final: 0.8094 (p0) REVERT: N 103 LYS cc_start: 0.9108 (tttt) cc_final: 0.8488 (ptpp) REVERT: N 105 ASP cc_start: 0.8758 (p0) cc_final: 0.8185 (t70) outliers start: 1 outliers final: 0 residues processed: 155 average time/residue: 0.1476 time to fit residues: 37.2521 Evaluate side-chains 112 residues out of total 2300 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 112 time to evaluate : 0.857 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 257 random chunks: chunk 157 optimal weight: 8.9990 chunk 195 optimal weight: 4.9990 chunk 160 optimal weight: 10.0000 chunk 202 optimal weight: 9.9990 chunk 50 optimal weight: 8.9990 chunk 75 optimal weight: 20.0000 chunk 22 optimal weight: 6.9990 chunk 217 optimal weight: 8.9990 chunk 85 optimal weight: 7.9990 chunk 142 optimal weight: 10.0000 chunk 114 optimal weight: 6.9990 overall best weight: 7.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 216 HIS A 234 ASN A 295 ASN H 188 ASN ** C 97 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 5 GLN N 53 ASN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2909 r_free = 0.2909 target = 0.039377 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.2660 r_free = 0.2660 target = 0.032943 restraints weight = 175647.284| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.2700 r_free = 0.2700 target = 0.033957 restraints weight = 93511.512| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.2728 r_free = 0.2728 target = 0.034649 restraints weight = 59791.343| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 36)----------------| | r_work = 0.2745 r_free = 0.2745 target = 0.035105 restraints weight = 43108.396| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 38)----------------| | r_work = 0.2758 r_free = 0.2758 target = 0.035437 restraints weight = 33962.676| |-----------------------------------------------------------------------------| r_work (final): 0.2758 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8330 moved from start: 0.5034 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.085 22353 Z= 0.263 Angle : 0.772 13.048 30560 Z= 0.379 Chirality : 0.047 0.261 3660 Planarity : 0.005 0.047 3705 Dihedral : 5.256 44.022 2794 Min Nonbonded Distance : 2.357 Molprobity Statistics. All-atom Clashscore : 11.63 Ramachandran Plot: Outliers : 0.08 % Allowed : 4.28 % Favored : 95.64 % Rotamer: Outliers : 0.04 % Allowed : 1.43 % Favored : 98.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.67 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.50 (0.17), residues: 2547 helix: 1.44 (0.28), residues: 363 sheet: 0.53 (0.19), residues: 771 loop : 0.01 (0.17), residues: 1413 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.001 ARG D 99 TYR 0.026 0.002 TYR A 217 PHE 0.014 0.002 PHE G 383 TRP 0.030 0.002 TRP A 479 HIS 0.010 0.002 HIS A 374 Details of bonding type rmsd/Z covalent geometry : bond 0.00564 / 0.26 (22232) covalent geometry : angle 0.74277 / 0.37 (30238) SS BOND : bond 0.00472 / 0.33 ( 41) SS BOND : angle 1.01738 / 0.62 ( 82) hydrogen bonds : bond 0.04653 / 3.10 ( 833) hydrogen bonds : angle 2.48414 / 1.76 (10665) link_ALPHA1-2 : bond 0.00893 / 0.45 ( 4) link_ALPHA1-2 : angle 2.84643 / 2.11 ( 12) link_ALPHA1-3 : bond 0.00397 / 0.22 ( 9) link_ALPHA1-3 : angle 2.28768 / 1.71 ( 27) link_ALPHA1-6 : bond 0.00414 / 0.24 ( 6) link_ALPHA1-6 : angle 1.68977 / 1.23 ( 18) link_BETA1-4 : bond 0.00531 / 0.30 ( 30) link_BETA1-4 : angle 2.42728 / 1.66 ( 90) link_NAG-ASN : bond 0.00474 / 0.29 ( 31) link_NAG-ASN : angle 2.61528 / 1.63 ( 93) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5094 Ramachandran restraints generated. 2547 Oldfield, 0 Emsley, 2547 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5094 Ramachandran restraints generated. 2547 Oldfield, 0 Emsley, 2547 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 136 residues out of total 2300 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 135 time to evaluate : 0.903 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: A 271 MET cc_start: 0.8534 (mmm) cc_final: 0.8025 (mmt) REVERT: B 530 MET cc_start: 0.8412 (mtm) cc_final: 0.7878 (mtm) REVERT: B 626 MET cc_start: 0.8218 (mtp) cc_final: 0.7887 (mtp) REVERT: H 349 LEU cc_start: 0.9345 (mt) cc_final: 0.9022 (mt) REVERT: H 434 MET cc_start: 0.8448 (tmm) cc_final: 0.8207 (tmm) REVERT: J 584 GLU cc_start: 0.9090 (mt-10) cc_final: 0.8346 (tm-30) REVERT: J 655 LYS cc_start: 0.9393 (tmtt) cc_final: 0.8774 (tptp) REVERT: I 530 MET cc_start: 0.8321 (mtm) cc_final: 0.7919 (ptp) REVERT: I 584 GLU cc_start: 0.9266 (mt-10) cc_final: 0.8982 (tp30) REVERT: I 622 ILE cc_start: 0.9713 (pt) cc_final: 0.9490 (pt) REVERT: I 634 GLU cc_start: 0.8727 (tp30) cc_final: 0.8417 (tm-30) REVERT: I 654 GLU cc_start: 0.9141 (mt-10) cc_final: 0.8855 (tt0) REVERT: L 104 LEU cc_start: 0.9100 (tp) cc_final: 0.8818 (tt) REVERT: D 100 MET cc_start: 0.9334 (mpp) cc_final: 0.8880 (mmt) REVERT: K 86 TYR cc_start: 0.8200 (m-80) cc_final: 0.7987 (m-10) REVERT: E 73 LYS cc_start: 0.9170 (pttt) cc_final: 0.8647 (tptt) REVERT: E 100 MET cc_start: 0.8158 (mpp) cc_final: 0.7935 (mpp) REVERT: M 6 PHE cc_start: 0.8410 (p90) cc_final: 0.8089 (p90) REVERT: F 48 MET cc_start: 0.9104 (mmp) cc_final: 0.8440 (mmm) REVERT: F 52 ASP cc_start: 0.8985 (t0) cc_final: 0.8301 (p0) REVERT: F 100 ILE cc_start: 0.9398 (pt) cc_final: 0.9185 (pt) REVERT: F 108 LEU cc_start: 0.8774 (pp) cc_final: 0.8568 (mp) REVERT: N 28 ASN cc_start: 0.9010 (p0) cc_final: 0.8402 (p0) REVERT: N 103 LYS cc_start: 0.9044 (tttt) cc_final: 0.8456 (ptpp) outliers start: 1 outliers final: 1 residues processed: 136 average time/residue: 0.1380 time to fit residues: 31.2417 Evaluate side-chains 107 residues out of total 2300 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 106 time to evaluate : 0.863 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 257 random chunks: chunk 202 optimal weight: 20.0000 chunk 147 optimal weight: 9.9990 chunk 139 optimal weight: 20.0000 chunk 56 optimal weight: 0.7980 chunk 254 optimal weight: 5.9990 chunk 11 optimal weight: 2.9990 chunk 197 optimal weight: 20.0000 chunk 24 optimal weight: 5.9990 chunk 136 optimal weight: 8.9990 chunk 94 optimal weight: 9.9990 chunk 188 optimal weight: 1.9990 overall best weight: 3.5588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 295 ASN ** A 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 170 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2938 r_free = 0.2938 target = 0.040186 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.2690 r_free = 0.2690 target = 0.033719 restraints weight = 173688.866| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.2731 r_free = 0.2731 target = 0.034755 restraints weight = 91635.546| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 36)----------------| | r_work = 0.2758 r_free = 0.2758 target = 0.035461 restraints weight = 58217.401| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 37)----------------| | r_work = 0.2776 r_free = 0.2776 target = 0.035931 restraints weight = 41783.905| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 25)----------------| | r_work = 0.2788 r_free = 0.2788 target = 0.036243 restraints weight = 32702.161| |-----------------------------------------------------------------------------| r_work (final): 0.2789 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8285 moved from start: 0.5191 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 22353 Z= 0.153 Angle : 0.666 12.468 30560 Z= 0.328 Chirality : 0.046 0.261 3660 Planarity : 0.004 0.053 3705 Dihedral : 5.014 43.204 2794 Min Nonbonded Distance : 2.409 Molprobity Statistics. All-atom Clashscore : 9.30 Ramachandran Plot: Outliers : 0.12 % Allowed : 3.85 % Favored : 96.03 % Rotamer: Outliers : 0.00 % Allowed : 0.83 % Favored : 99.17 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.67 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.74 (0.17), residues: 2547 helix: 1.66 (0.28), residues: 363 sheet: 1.00 (0.20), residues: 702 loop : -0.00 (0.16), residues: 1482 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG D 30 TYR 0.034 0.001 TYR A 217 PHE 0.016 0.001 PHE G 383 TRP 0.036 0.002 TRP A 112 HIS 0.004 0.001 HIS A 249 Details of bonding type rmsd/Z covalent geometry : bond 0.00324 / 0.15 (22232) covalent geometry : angle 0.63450 / 0.32 (30238) SS BOND : bond 0.00272 / 0.18 ( 41) SS BOND : angle 1.07199 / 0.71 ( 82) hydrogen bonds : bond 0.04236 / 2.84 ( 833) hydrogen bonds : angle 2.35349 / 1.67 (10665) link_ALPHA1-2 : bond 0.01089 / 0.56 ( 4) link_ALPHA1-2 : angle 2.68571 / 1.91 ( 12) link_ALPHA1-3 : bond 0.00538 / 0.32 ( 9) link_ALPHA1-3 : angle 2.26852 / 1.71 ( 27) link_ALPHA1-6 : bond 0.00503 / 0.29 ( 6) link_ALPHA1-6 : angle 1.61430 / 1.18 ( 18) link_BETA1-4 : bond 0.00529 / 0.30 ( 30) link_BETA1-4 : angle 2.21621 / 1.51 ( 90) link_NAG-ASN : bond 0.00445 / 0.25 ( 31) link_NAG-ASN : angle 2.44954 / 1.55 ( 93) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5094 Ramachandran restraints generated. 2547 Oldfield, 0 Emsley, 2547 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5094 Ramachandran restraints generated. 2547 Oldfield, 0 Emsley, 2547 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 143 residues out of total 2300 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 143 time to evaluate : 0.809 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 95 MET cc_start: 0.9186 (ptp) cc_final: 0.8692 (ptm) REVERT: A 161 MET cc_start: 0.8635 (tpp) cc_final: 0.8339 (tpp) REVERT: A 271 MET cc_start: 0.8650 (mmm) cc_final: 0.8152 (mmt) REVERT: B 530 MET cc_start: 0.8440 (mtm) cc_final: 0.7847 (mtm) REVERT: B 535 MET cc_start: 0.8988 (mmm) cc_final: 0.8704 (mmm) REVERT: B 590 GLN cc_start: 0.8857 (mm-40) cc_final: 0.8627 (mp10) REVERT: B 591 GLN cc_start: 0.9163 (tt0) cc_final: 0.8731 (tt0) REVERT: B 626 MET cc_start: 0.8143 (mtp) cc_final: 0.7767 (mtp) REVERT: H 349 LEU cc_start: 0.9344 (mt) cc_final: 0.9029 (mt) REVERT: J 530 MET cc_start: 0.8539 (ptt) cc_final: 0.8245 (mtm) REVERT: J 584 GLU cc_start: 0.9035 (mt-10) cc_final: 0.8235 (tm-30) REVERT: J 655 LYS cc_start: 0.9205 (tmtt) cc_final: 0.8970 (tptp) REVERT: J 659 ASP cc_start: 0.9075 (m-30) cc_final: 0.8809 (m-30) REVERT: G 95 MET cc_start: 0.8949 (ptp) cc_final: 0.8625 (ptp) REVERT: G 98 ASN cc_start: 0.8466 (t0) cc_final: 0.8165 (t0) REVERT: I 530 MET cc_start: 0.8209 (mtm) cc_final: 0.7733 (ptp) REVERT: I 584 GLU cc_start: 0.9234 (mt-10) cc_final: 0.8926 (tp30) REVERT: I 622 ILE cc_start: 0.9702 (pt) cc_final: 0.9429 (pt) REVERT: I 634 GLU cc_start: 0.8723 (tp30) cc_final: 0.8418 (tm-30) REVERT: I 654 GLU cc_start: 0.9167 (mt-10) cc_final: 0.8848 (tt0) REVERT: C 16 GLU cc_start: 0.8280 (pt0) cc_final: 0.7929 (tp30) REVERT: L 104 LEU cc_start: 0.8984 (tp) cc_final: 0.8708 (tt) REVERT: D 100 MET cc_start: 0.9327 (mpp) cc_final: 0.8970 (mmt) REVERT: K 86 TYR cc_start: 0.8077 (m-80) cc_final: 0.7817 (m-10) REVERT: K 104 LEU cc_start: 0.8855 (tt) cc_final: 0.8519 (tt) REVERT: E 73 LYS cc_start: 0.9135 (pttt) cc_final: 0.8666 (tptt) REVERT: E 100 MET cc_start: 0.8089 (mpp) cc_final: 0.7866 (mpp) REVERT: M 6 PHE cc_start: 0.8401 (p90) cc_final: 0.8076 (p90) REVERT: M 95 ASN cc_start: 0.8825 (m-40) cc_final: 0.8408 (t0) REVERT: F 32 TYR cc_start: 0.8929 (p90) cc_final: 0.8702 (p90) REVERT: F 48 MET cc_start: 0.9040 (mmp) cc_final: 0.8335 (mmm) REVERT: F 52 ASP cc_start: 0.8932 (t0) cc_final: 0.8307 (p0) REVERT: F 100 ILE cc_start: 0.9339 (pt) cc_final: 0.9117 (pt) REVERT: F 108 LEU cc_start: 0.8760 (pp) cc_final: 0.8548 (mp) REVERT: N 28 ASN cc_start: 0.8864 (p0) cc_final: 0.8142 (p0) REVERT: N 103 LYS cc_start: 0.9122 (tttt) cc_final: 0.8475 (ptpp) REVERT: N 105 ASP cc_start: 0.8784 (p0) cc_final: 0.8280 (t70) outliers start: 0 outliers final: 0 residues processed: 143 average time/residue: 0.1418 time to fit residues: 34.2280 Evaluate side-chains 111 residues out of total 2300 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 111 time to evaluate : 0.880 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 257 random chunks: chunk 81 optimal weight: 1.9990 chunk 210 optimal weight: 0.9980 chunk 97 optimal weight: 0.0270 chunk 195 optimal weight: 0.9990 chunk 87 optimal weight: 7.9990 chunk 204 optimal weight: 5.9990 chunk 134 optimal weight: 5.9990 chunk 233 optimal weight: 6.9990 chunk 205 optimal weight: 5.9990 chunk 71 optimal weight: 5.9990 chunk 160 optimal weight: 10.0000 overall best weight: 2.0044 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 249 HIS ** A 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 5 GLN N 53 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2954 r_free = 0.2954 target = 0.040613 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.2710 r_free = 0.2710 target = 0.034184 restraints weight = 170819.003| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.2751 r_free = 0.2751 target = 0.035212 restraints weight = 89975.033| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.2778 r_free = 0.2778 target = 0.035929 restraints weight = 57410.842| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 36)----------------| | r_work = 0.2797 r_free = 0.2797 target = 0.036408 restraints weight = 40954.994| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 25)----------------| | r_work = 0.2809 r_free = 0.2809 target = 0.036738 restraints weight = 31860.208| |-----------------------------------------------------------------------------| r_work (final): 0.2812 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8259 moved from start: 0.5343 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 22353 Z= 0.121 Angle : 0.630 11.894 30560 Z= 0.311 Chirality : 0.045 0.260 3660 Planarity : 0.004 0.048 3705 Dihedral : 4.817 40.805 2794 Min Nonbonded Distance : 2.429 Molprobity Statistics. All-atom Clashscore : 8.18 Ramachandran Plot: Outliers : 0.12 % Allowed : 3.69 % Favored : 96.19 % Rotamer: Outliers : 0.00 % Allowed : 0.13 % Favored : 99.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.67 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.80 (0.17), residues: 2547 helix: 1.82 (0.28), residues: 363 sheet: 1.09 (0.20), residues: 698 loop : -0.03 (0.16), residues: 1486 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG J 617 TYR 0.031 0.001 TYR A 217 PHE 0.016 0.001 PHE G 383 TRP 0.039 0.001 TRP A 112 HIS 0.004 0.001 HIS A 249 Details of bonding type rmsd/Z covalent geometry : bond 0.00255 / 0.12 (22232) covalent geometry : angle 0.59855 / 0.30 (30238) SS BOND : bond 0.00358 / 0.23 ( 41) SS BOND : angle 1.07449 / 0.69 ( 82) hydrogen bonds : bond 0.04015 / 2.68 ( 833) hydrogen bonds : angle 2.26471 / 1.60 (10665) link_ALPHA1-2 : bond 0.01148 / 0.58 ( 4) link_ALPHA1-2 : angle 2.70836 / 1.94 ( 12) link_ALPHA1-3 : bond 0.00598 / 0.36 ( 9) link_ALPHA1-3 : angle 2.19710 / 1.66 ( 27) link_ALPHA1-6 : bond 0.00463 / 0.28 ( 6) link_ALPHA1-6 : angle 1.54969 / 1.14 ( 18) link_BETA1-4 : bond 0.00502 / 0.29 ( 30) link_BETA1-4 : angle 2.09725 / 1.43 ( 90) link_NAG-ASN : bond 0.00424 / 0.25 ( 31) link_NAG-ASN : angle 2.38027 / 1.50 ( 93) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5094 Ramachandran restraints generated. 2547 Oldfield, 0 Emsley, 2547 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5094 Ramachandran restraints generated. 2547 Oldfield, 0 Emsley, 2547 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 142 residues out of total 2300 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 142 time to evaluate : 0.822 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 95 MET cc_start: 0.9106 (ptm) cc_final: 0.8353 (ptm) REVERT: A 161 MET cc_start: 0.8622 (tpp) cc_final: 0.8327 (tpp) REVERT: B 530 MET cc_start: 0.8439 (mtm) cc_final: 0.7806 (mtm) REVERT: B 535 MET cc_start: 0.8953 (mmm) cc_final: 0.8652 (mmm) REVERT: B 577 GLN cc_start: 0.8574 (tm-30) cc_final: 0.8188 (tm-30) REVERT: B 591 GLN cc_start: 0.9078 (tt0) cc_final: 0.8621 (tt0) REVERT: B 626 MET cc_start: 0.8126 (mtp) cc_final: 0.7706 (mtp) REVERT: B 654 GLU cc_start: 0.8272 (mt-10) cc_final: 0.7777 (tt0) REVERT: B 658 GLN cc_start: 0.9052 (tm-30) cc_final: 0.8834 (tm-30) REVERT: H 349 LEU cc_start: 0.9288 (mt) cc_final: 0.8967 (mt) REVERT: H 434 MET cc_start: 0.8162 (tmm) cc_final: 0.7845 (tmm) REVERT: J 584 GLU cc_start: 0.8905 (mt-10) cc_final: 0.8193 (tm-30) REVERT: J 655 LYS cc_start: 0.9252 (tmtt) cc_final: 0.9012 (tptp) REVERT: J 659 ASP cc_start: 0.9013 (m-30) cc_final: 0.8736 (m-30) REVERT: G 95 MET cc_start: 0.8898 (ptp) cc_final: 0.8588 (ptp) REVERT: G 98 ASN cc_start: 0.8508 (t0) cc_final: 0.8200 (t0) REVERT: I 530 MET cc_start: 0.8137 (mtm) cc_final: 0.7760 (ptp) REVERT: I 584 GLU cc_start: 0.9208 (mt-10) cc_final: 0.8915 (tp30) REVERT: I 622 ILE cc_start: 0.9698 (pt) cc_final: 0.9410 (pt) REVERT: I 634 GLU cc_start: 0.8769 (tp30) cc_final: 0.8450 (tm-30) REVERT: I 654 GLU cc_start: 0.9203 (mt-10) cc_final: 0.8909 (tt0) REVERT: C 16 GLU cc_start: 0.8300 (pt0) cc_final: 0.7963 (tp30) REVERT: L 104 LEU cc_start: 0.8988 (tp) cc_final: 0.8723 (tt) REVERT: D 100 MET cc_start: 0.9309 (mpp) cc_final: 0.8920 (mmt) REVERT: K 104 LEU cc_start: 0.8939 (tt) cc_final: 0.8562 (tp) REVERT: E 73 LYS cc_start: 0.9080 (pttt) cc_final: 0.8599 (tptt) REVERT: E 100 MET cc_start: 0.8023 (mpp) cc_final: 0.7664 (mpp) REVERT: M 6 PHE cc_start: 0.8370 (p90) cc_final: 0.8047 (p90) REVERT: M 95 ASN cc_start: 0.8788 (m-40) cc_final: 0.8405 (t0) REVERT: F 32 TYR cc_start: 0.8961 (p90) cc_final: 0.8734 (p90) REVERT: F 48 MET cc_start: 0.9027 (mmp) cc_final: 0.8253 (mmt) REVERT: F 52 ASP cc_start: 0.8940 (t0) cc_final: 0.8290 (p0) REVERT: F 72 ASP cc_start: 0.8159 (m-30) cc_final: 0.7701 (m-30) REVERT: F 79 TYR cc_start: 0.8520 (m-10) cc_final: 0.8292 (m-10) REVERT: F 94 MET cc_start: 0.8919 (ttm) cc_final: 0.8522 (ttm) REVERT: F 100 ILE cc_start: 0.9323 (pt) cc_final: 0.9076 (pt) REVERT: N 28 ASN cc_start: 0.8868 (p0) cc_final: 0.8096 (p0) REVERT: N 103 LYS cc_start: 0.9094 (tttt) cc_final: 0.8473 (ptpp) REVERT: N 105 ASP cc_start: 0.8832 (p0) cc_final: 0.8346 (t70) outliers start: 0 outliers final: 0 residues processed: 142 average time/residue: 0.1383 time to fit residues: 32.2923 Evaluate side-chains 111 residues out of total 2300 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 111 time to evaluate : 0.793 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 257 random chunks: chunk 173 optimal weight: 20.0000 chunk 183 optimal weight: 0.2980 chunk 244 optimal weight: 6.9990 chunk 29 optimal weight: 9.9990 chunk 126 optimal weight: 0.0060 chunk 56 optimal weight: 0.9980 chunk 238 optimal weight: 8.9990 chunk 72 optimal weight: 4.9990 chunk 55 optimal weight: 10.0000 chunk 224 optimal weight: 7.9990 chunk 193 optimal weight: 20.0000 overall best weight: 2.6600 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2952 r_free = 0.2952 target = 0.040603 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.2710 r_free = 0.2710 target = 0.034258 restraints weight = 173506.963| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 25)----------------| | r_work = 0.2750 r_free = 0.2750 target = 0.035272 restraints weight = 92604.047| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 35)----------------| | r_work = 0.2777 r_free = 0.2777 target = 0.035972 restraints weight = 59036.720| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 28)----------------| | r_work = 0.2794 r_free = 0.2794 target = 0.036416 restraints weight = 42459.015| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 33)----------------| | r_work = 0.2806 r_free = 0.2806 target = 0.036751 restraints weight = 33539.352| |-----------------------------------------------------------------------------| r_work (final): 0.2805 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8271 moved from start: 0.5468 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 22353 Z= 0.131 Angle : 0.632 14.184 30560 Z= 0.311 Chirality : 0.044 0.258 3660 Planarity : 0.004 0.044 3705 Dihedral : 4.756 38.850 2794 Min Nonbonded Distance : 2.423 Molprobity Statistics. All-atom Clashscore : 8.44 Ramachandran Plot: Outliers : 0.08 % Allowed : 3.73 % Favored : 96.19 % Rotamer: Outliers : 0.00 % Allowed : 0.35 % Favored : 99.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.67 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.78 (0.17), residues: 2547 helix: 1.65 (0.28), residues: 375 sheet: 1.12 (0.20), residues: 699 loop : -0.03 (0.16), residues: 1473 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.000 ARG I 585 TYR 0.043 0.001 TYR A 217 PHE 0.014 0.001 PHE G 383 TRP 0.036 0.002 TRP A 112 HIS 0.003 0.001 HIS A 249 Details of bonding type rmsd/Z covalent geometry : bond 0.00279 / 0.13 (22232) covalent geometry : angle 0.60265 / 0.30 (30238) SS BOND : bond 0.00281 / 0.19 ( 41) SS BOND : angle 1.00972 / 0.64 ( 82) hydrogen bonds : bond 0.03929 / 2.62 ( 833) hydrogen bonds : angle 2.24675 / 1.59 (10665) link_ALPHA1-2 : bond 0.01131 / 0.58 ( 4) link_ALPHA1-2 : angle 2.68426 / 1.94 ( 12) link_ALPHA1-3 : bond 0.00573 / 0.34 ( 9) link_ALPHA1-3 : angle 2.16463 / 1.63 ( 27) link_ALPHA1-6 : bond 0.00472 / 0.28 ( 6) link_ALPHA1-6 : angle 1.55219 / 1.14 ( 18) link_BETA1-4 : bond 0.00481 / 0.28 ( 30) link_BETA1-4 : angle 2.06383 / 1.40 ( 90) link_NAG-ASN : bond 0.00401 / 0.23 ( 31) link_NAG-ASN : angle 2.36413 / 1.49 ( 93) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5094 Ramachandran restraints generated. 2547 Oldfield, 0 Emsley, 2547 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5094 Ramachandran restraints generated. 2547 Oldfield, 0 Emsley, 2547 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 134 residues out of total 2300 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 134 time to evaluate : 0.882 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 95 MET cc_start: 0.9124 (ptm) cc_final: 0.8475 (ptm) REVERT: A 161 MET cc_start: 0.8639 (tpp) cc_final: 0.8381 (tpp) REVERT: B 530 MET cc_start: 0.8411 (mtm) cc_final: 0.7816 (mtm) REVERT: B 535 MET cc_start: 0.8926 (mmm) cc_final: 0.8622 (mmm) REVERT: B 596 TRP cc_start: 0.9096 (m-10) cc_final: 0.8583 (m-90) REVERT: B 626 MET cc_start: 0.7943 (mtp) cc_final: 0.7552 (mtp) REVERT: B 654 GLU cc_start: 0.8304 (mt-10) cc_final: 0.7762 (tt0) REVERT: H 349 LEU cc_start: 0.9281 (mt) cc_final: 0.9001 (mt) REVERT: H 434 MET cc_start: 0.8168 (tmm) cc_final: 0.7862 (tmm) REVERT: H 475 MET cc_start: 0.8757 (mmp) cc_final: 0.8494 (mmp) REVERT: J 584 GLU cc_start: 0.8863 (mt-10) cc_final: 0.8184 (tm-30) REVERT: J 655 LYS cc_start: 0.9287 (tmtt) cc_final: 0.9070 (tptp) REVERT: J 659 ASP cc_start: 0.8982 (m-30) cc_final: 0.8679 (m-30) REVERT: G 95 MET cc_start: 0.8934 (ptp) cc_final: 0.8595 (ptp) REVERT: I 530 MET cc_start: 0.8143 (mtm) cc_final: 0.7757 (ptp) REVERT: I 584 GLU cc_start: 0.9198 (mt-10) cc_final: 0.8913 (tp30) REVERT: I 622 ILE cc_start: 0.9684 (pt) cc_final: 0.9388 (pt) REVERT: I 634 GLU cc_start: 0.8737 (tp30) cc_final: 0.8422 (tm-30) REVERT: I 654 GLU cc_start: 0.9177 (mt-10) cc_final: 0.8935 (tm-30) REVERT: C 16 GLU cc_start: 0.8242 (pt0) cc_final: 0.7898 (tp30) REVERT: L 104 LEU cc_start: 0.8987 (tp) cc_final: 0.8719 (tt) REVERT: D 100 MET cc_start: 0.9311 (mpp) cc_final: 0.8578 (mpp) REVERT: K 104 LEU cc_start: 0.8584 (tt) cc_final: 0.8256 (tp) REVERT: E 73 LYS cc_start: 0.9097 (pttt) cc_final: 0.8548 (tppt) REVERT: M 6 PHE cc_start: 0.8347 (p90) cc_final: 0.8052 (p90) REVERT: M 95 ASN cc_start: 0.8799 (m-40) cc_final: 0.8422 (t0) REVERT: F 48 MET cc_start: 0.9003 (mmp) cc_final: 0.8261 (mmt) REVERT: F 52 ASP cc_start: 0.8924 (t0) cc_final: 0.8321 (p0) REVERT: F 72 ASP cc_start: 0.8143 (m-30) cc_final: 0.7688 (m-30) REVERT: F 79 TYR cc_start: 0.8458 (m-10) cc_final: 0.8220 (m-10) REVERT: F 94 MET cc_start: 0.8907 (ttm) cc_final: 0.8373 (ttm) REVERT: F 100 ILE cc_start: 0.9346 (pt) cc_final: 0.9102 (pt) REVERT: N 28 ASN cc_start: 0.8948 (p0) cc_final: 0.8198 (p0) REVERT: N 103 LYS cc_start: 0.9042 (tttt) cc_final: 0.8462 (ptpp) REVERT: N 105 ASP cc_start: 0.8827 (p0) cc_final: 0.8327 (t70) outliers start: 0 outliers final: 0 residues processed: 134 average time/residue: 0.1477 time to fit residues: 32.4570 Evaluate side-chains 109 residues out of total 2300 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 109 time to evaluate : 0.887 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 257 random chunks: chunk 134 optimal weight: 8.9990 chunk 87 optimal weight: 9.9990 chunk 2 optimal weight: 4.9990 chunk 40 optimal weight: 0.4980 chunk 105 optimal weight: 20.0000 chunk 242 optimal weight: 8.9990 chunk 172 optimal weight: 20.0000 chunk 202 optimal weight: 10.0000 chunk 113 optimal weight: 20.0000 chunk 51 optimal weight: 0.9980 chunk 123 optimal weight: 9.9990 overall best weight: 4.8986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 295 ASN A 352 HIS ** A 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 97 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 5 GLN N 53 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2922 r_free = 0.2922 target = 0.039745 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 25)----------------| | r_work = 0.2676 r_free = 0.2676 target = 0.033354 restraints weight = 174199.599| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 41)----------------| | r_work = 0.2716 r_free = 0.2716 target = 0.034364 restraints weight = 92037.519| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 33)----------------| | r_work = 0.2743 r_free = 0.2743 target = 0.035059 restraints weight = 58475.198| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 38)----------------| | r_work = 0.2761 r_free = 0.2761 target = 0.035523 restraints weight = 41924.982| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 31)----------------| | r_work = 0.2773 r_free = 0.2773 target = 0.035844 restraints weight = 32782.598| |-----------------------------------------------------------------------------| r_work (final): 0.2774 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8319 moved from start: 0.5678 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.035 22353 Z= 0.187 Angle : 0.683 12.998 30560 Z= 0.335 Chirality : 0.045 0.255 3660 Planarity : 0.004 0.047 3705 Dihedral : 4.912 36.715 2794 Min Nonbonded Distance : 2.379 Molprobity Statistics. All-atom Clashscore : 10.25 Ramachandran Plot: Outliers : 0.08 % Allowed : 4.24 % Favored : 95.68 % Rotamer: Outliers : 0.00 % Allowed : 0.17 % Favored : 99.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.67 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.75 (0.17), residues: 2547 helix: 1.81 (0.28), residues: 366 sheet: 1.05 (0.20), residues: 702 loop : -0.07 (0.16), residues: 1479 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.001 ARG I 585 TYR 0.015 0.001 TYR N 49 PHE 0.017 0.002 PHE H 53 TRP 0.041 0.002 TRP A 479 HIS 0.004 0.001 HIS G 352 Details of bonding type rmsd/Z covalent geometry : bond 0.00399 / 0.19 (22232) covalent geometry : angle 0.65458 / 0.33 (30238) SS BOND : bond 0.00324 / 0.21 ( 41) SS BOND : angle 1.01617 / 0.63 ( 82) hydrogen bonds : bond 0.04196 / 2.82 ( 833) hydrogen bonds : angle 2.31665 / 1.64 (10665) link_ALPHA1-2 : bond 0.00995 / 0.51 ( 4) link_ALPHA1-2 : angle 2.78213 / 2.05 ( 12) link_ALPHA1-3 : bond 0.00452 / 0.27 ( 9) link_ALPHA1-3 : angle 2.17599 / 1.63 ( 27) link_ALPHA1-6 : bond 0.00451 / 0.27 ( 6) link_ALPHA1-6 : angle 1.62968 / 1.18 ( 18) link_BETA1-4 : bond 0.00492 / 0.28 ( 30) link_BETA1-4 : angle 2.13203 / 1.45 ( 90) link_NAG-ASN : bond 0.00390 / 0.23 ( 31) link_NAG-ASN : angle 2.43523 / 1.53 ( 93) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5094 Ramachandran restraints generated. 2547 Oldfield, 0 Emsley, 2547 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5094 Ramachandran restraints generated. 2547 Oldfield, 0 Emsley, 2547 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 129 residues out of total 2300 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 129 time to evaluate : 0.830 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: A 95 MET cc_start: 0.9119 (ptm) cc_final: 0.8449 (ptm) REVERT: A 104 MET cc_start: 0.9068 (mmp) cc_final: 0.8584 (mmp) REVERT: A 161 MET cc_start: 0.8662 (tpp) cc_final: 0.8421 (tpp) REVERT: A 195 ASN cc_start: 0.9515 (p0) cc_final: 0.9104 (p0) REVERT: B 530 MET cc_start: 0.8365 (mtm) cc_final: 0.7840 (mtm) REVERT: B 626 MET cc_start: 0.8005 (mtp) cc_final: 0.7635 (mtp) REVERT: B 654 GLU cc_start: 0.8424 (mt-10) cc_final: 0.7773 (tt0) REVERT: H 349 LEU cc_start: 0.9329 (mt) cc_final: 0.9064 (mt) REVERT: H 434 MET cc_start: 0.8314 (tmm) cc_final: 0.8026 (tmm) REVERT: J 584 GLU cc_start: 0.8978 (mt-10) cc_final: 0.8222 (tm-30) REVERT: J 626 MET cc_start: 0.8524 (mmm) cc_final: 0.8083 (mmm) REVERT: G 95 MET cc_start: 0.9038 (ptp) cc_final: 0.8804 (ptp) REVERT: I 530 MET cc_start: 0.8188 (mtm) cc_final: 0.7979 (ptp) REVERT: I 584 GLU cc_start: 0.9246 (mt-10) cc_final: 0.8995 (tp30) REVERT: I 622 ILE cc_start: 0.9704 (pt) cc_final: 0.9383 (pt) REVERT: I 634 GLU cc_start: 0.8778 (tp30) cc_final: 0.8429 (tm-30) REVERT: I 654 GLU cc_start: 0.9146 (mt-10) cc_final: 0.8892 (tm-30) REVERT: C 16 GLU cc_start: 0.8313 (pt0) cc_final: 0.7829 (tp30) REVERT: L 33 VAL cc_start: 0.9617 (m) cc_final: 0.9378 (p) REVERT: L 104 LEU cc_start: 0.9049 (tp) cc_final: 0.8771 (tt) REVERT: D 100 MET cc_start: 0.9328 (mpp) cc_final: 0.8957 (mmt) REVERT: K 104 LEU cc_start: 0.8636 (tt) cc_final: 0.8406 (tp) REVERT: E 73 LYS cc_start: 0.9175 (pttt) cc_final: 0.8569 (tppt) REVERT: E 100 MET cc_start: 0.8230 (mpp) cc_final: 0.8006 (mpp) REVERT: M 6 PHE cc_start: 0.8376 (p90) cc_final: 0.8095 (p90) REVERT: M 95 ASN cc_start: 0.8848 (m-40) cc_final: 0.8430 (t0) REVERT: F 48 MET cc_start: 0.9080 (mmp) cc_final: 0.8487 (mmm) REVERT: F 52 ASP cc_start: 0.8885 (t0) cc_final: 0.8257 (p0) REVERT: F 72 ASP cc_start: 0.8203 (m-30) cc_final: 0.7693 (m-30) REVERT: F 79 TYR cc_start: 0.8519 (m-10) cc_final: 0.8223 (m-10) REVERT: F 94 MET cc_start: 0.9001 (ttm) cc_final: 0.8570 (ttm) REVERT: N 28 ASN cc_start: 0.9106 (p0) cc_final: 0.8458 (p0) REVERT: N 103 LYS cc_start: 0.9049 (tttt) cc_final: 0.8440 (ptpp) REVERT: N 105 ASP cc_start: 0.8848 (p0) cc_final: 0.8381 (t70) outliers start: 0 outliers final: 0 residues processed: 129 average time/residue: 0.1488 time to fit residues: 31.5321 Evaluate side-chains 105 residues out of total 2300 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 105 time to evaluate : 0.835 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 257 random chunks: chunk 19 optimal weight: 8.9990 chunk 149 optimal weight: 8.9990 chunk 243 optimal weight: 5.9990 chunk 133 optimal weight: 8.9990 chunk 226 optimal weight: 20.0000 chunk 234 optimal weight: 10.0000 chunk 179 optimal weight: 10.0000 chunk 0 optimal weight: 10.0000 chunk 67 optimal weight: 10.0000 chunk 5 optimal weight: 4.9990 chunk 227 optimal weight: 4.9990 overall best weight: 6.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 234 ASN A 295 ASN ** A 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 160 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 97 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 89 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2895 r_free = 0.2895 target = 0.039059 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.2651 r_free = 0.2651 target = 0.032773 restraints weight = 175566.757| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.2689 r_free = 0.2689 target = 0.033736 restraints weight = 94710.589| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 35)----------------| | r_work = 0.2715 r_free = 0.2715 target = 0.034397 restraints weight = 60963.416| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 22)----------------| | r_work = 0.2732 r_free = 0.2732 target = 0.034841 restraints weight = 44158.082| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 34)----------------| | r_work = 0.2744 r_free = 0.2744 target = 0.035148 restraints weight = 34807.189| |-----------------------------------------------------------------------------| r_work (final): 0.2744 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8359 moved from start: 0.5877 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.049 22353 Z= 0.241 Angle : 0.739 12.644 30560 Z= 0.363 Chirality : 0.046 0.263 3660 Planarity : 0.005 0.047 3705 Dihedral : 5.124 35.531 2794 Min Nonbonded Distance : 2.346 Molprobity Statistics. All-atom Clashscore : 11.63 Ramachandran Plot: Outliers : 0.04 % Allowed : 4.71 % Favored : 95.25 % Rotamer: Outliers : 0.00 % Allowed : 0.17 % Favored : 99.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.67 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.54 (0.17), residues: 2547 helix: 1.50 (0.28), residues: 366 sheet: 1.00 (0.20), residues: 690 loop : -0.21 (0.16), residues: 1491 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.001 ARG I 585 TYR 0.013 0.002 TYR N 49 PHE 0.018 0.002 PHE G 210 TRP 0.045 0.002 TRP A 112 HIS 0.005 0.001 HIS A 85 Details of bonding type rmsd/Z covalent geometry : bond 0.00515 / 0.24 (22232) covalent geometry : angle 0.71024 / 0.36 (30238) SS BOND : bond 0.00372 / 0.24 ( 41) SS BOND : angle 1.08136 / 0.67 ( 82) hydrogen bonds : bond 0.04465 / 3.00 ( 833) hydrogen bonds : angle 2.39019 / 1.69 (10665) link_ALPHA1-2 : bond 0.00932 / 0.47 ( 4) link_ALPHA1-2 : angle 2.87892 / 2.15 ( 12) link_ALPHA1-3 : bond 0.00401 / 0.23 ( 9) link_ALPHA1-3 : angle 2.23528 / 1.67 ( 27) link_ALPHA1-6 : bond 0.00432 / 0.25 ( 6) link_ALPHA1-6 : angle 1.68351 / 1.22 ( 18) link_BETA1-4 : bond 0.00493 / 0.28 ( 30) link_BETA1-4 : angle 2.21424 / 1.51 ( 90) link_NAG-ASN : bond 0.00410 / 0.25 ( 31) link_NAG-ASN : angle 2.55488 / 1.61 ( 93) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 2846.87 seconds wall clock time: 50 minutes 57.73 seconds (3057.73 seconds total)