Starting phenix.real_space_refine on Sun Dec 21 06:50:18 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/6vlr_21232/12_2025/6vlr_21232.cif Found real_map, /net/cci-nas-00/data/ceres_data/6vlr_21232/12_2025/6vlr_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_21232/12_2025/6vlr_21232.cif" } default_model = "/net/cci-nas-00/data/ceres_data/6vlr_21232/12_2025/6vlr_21232.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/6vlr_21232/12_2025/6vlr_21232.map" default_real_map = "/net/cci-nas-00/data/ceres_data/6vlr_21232/12_2025/6vlr_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): 0.02s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-2.0-5913/lib/python3.9/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 dihedrals: 6 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 dihedrals: 3 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 dihedrals: 15 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 dihedrals: 6 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 dihedrals: 9 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 dihedrals: 18 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 dihedrals: 15 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 dihedrals: 6 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 dihedrals: 3 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 dihedrals: 6 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 dihedrals: 15 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 dihedrals: 9 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 dihedrals: 18 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 dihedrals: 12 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 dihedrals: 3 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 dihedrals: 3 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 dihedrals: 12 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 dihedrals: 18 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 dihedrals: 12 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 dihedrals: 9 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 dihedrals: 15 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 dihedrals: 24 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 dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Time building chain proxies: 5.14, per 1000 atoms: 0.24 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: 1.97 Conformation dependent library (CDL) restraints added in 883.0 milliseconds 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: 6.91 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: 13.30 Time building geometry restraints manager: 2.54 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 - 22.34: 13856 22.34 - 44.68: 373 44.68 - 67.02: 100 67.02 - 89.36: 75 89.36 - 111.70: 48 Dihedral angle restraints: 14452 sinusoidal: 6944 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 14449 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: 1.800 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: 0.010 Extract box with map and model: 0.330 Check model and map are aligned: 0.070 Set scattering table: 0.070 Process input model: 35.640 Find NCS groups from input model: 0.580 Set up NCS constraints: 0.060 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: 0.010 Load rotamer database and sin/cos tables:1.450 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 40.020 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8100 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 : 14.353 111.696 9491 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 covalent geometry : bond 0.02105 (22232) covalent geometry : angle 1.76089 (30238) SS BOND : bond 0.02489 ( 41) SS BOND : angle 2.54174 ( 82) hydrogen bonds : bond 0.15430 ( 833) hydrogen bonds : angle 8.54734 (10665) link_ALPHA1-2 : bond 0.04484 ( 4) link_ALPHA1-2 : angle 4.17468 ( 12) link_ALPHA1-3 : bond 0.03820 ( 9) link_ALPHA1-3 : angle 4.67778 ( 27) link_ALPHA1-6 : bond 0.03230 ( 6) link_ALPHA1-6 : angle 3.16111 ( 18) link_BETA1-4 : bond 0.03042 ( 30) link_BETA1-4 : angle 4.26736 ( 90) link_NAG-ASN : bond 0.02866 ( 31) link_NAG-ASN : angle 3.27028 ( 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 : 0.817 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: 0.1913 time to fit residues: 112.3908 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 : 0.788 ------------------------------------------------------------------------------- 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... Flipped N/Q/H residues before XYZ refinement: 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 G 188 ASN G 195 ASN ** I 650 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 32 ASN D 5 GLN D 97 HIS F 23 GLN Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3023 r_free = 0.3023 target = 0.042671 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.2786 r_free = 0.2786 target = 0.036137 restraints weight = 165270.227| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.2826 r_free = 0.2826 target = 0.037191 restraints weight = 88435.551| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.2851 r_free = 0.2851 target = 0.037892 restraints weight = 56493.940| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 32)----------------| | r_work = 0.2869 r_free = 0.2869 target = 0.038383 restraints weight = 40873.105| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 36)----------------| | r_work = 0.2883 r_free = 0.2883 target = 0.038765 restraints weight = 31963.996| |-----------------------------------------------------------------------------| r_work (final): 0.2882 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8163 moved from start: 0.2916 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.077 22353 Z= 0.247 Angle : 0.858 14.737 30560 Z= 0.431 Chirality : 0.052 0.288 3660 Planarity : 0.006 0.106 3705 Dihedral : 11.946 91.437 4702 Min Nonbonded Distance : 2.457 Molprobity Statistics. All-atom Clashscore : 8.11 Ramachandran Plot: Outliers : 0.16 % Allowed : 2.63 % Favored : 97.21 % Rotamer: Outliers : 0.17 % Allowed : 1.74 % Favored : 98.09 % 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: 0.87 (0.16), residues: 2547 helix: 1.33 (0.27), residues: 370 sheet: 0.65 (0.18), residues: 805 loop : 0.46 (0.17), residues: 1372 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.001 ARG B 542 TYR 0.033 0.002 TYR I 643 PHE 0.030 0.003 PHE K 67 TRP 0.034 0.003 TRP A 479 HIS 0.009 0.002 HIS D 68 Details of bonding type rmsd covalent geometry : bond 0.00525 (22232) covalent geometry : angle 0.81774 (30238) SS BOND : bond 0.00424 ( 41) SS BOND : angle 1.28516 ( 82) hydrogen bonds : bond 0.05491 ( 833) hydrogen bonds : angle 2.84837 (10665) link_ALPHA1-2 : bond 0.01004 ( 4) link_ALPHA1-2 : angle 2.44838 ( 12) link_ALPHA1-3 : bond 0.00714 ( 9) link_ALPHA1-3 : angle 3.10264 ( 27) link_ALPHA1-6 : bond 0.00811 ( 6) link_ALPHA1-6 : angle 1.89597 ( 18) link_BETA1-4 : bond 0.00634 ( 30) link_BETA1-4 : angle 3.28522 ( 90) link_NAG-ASN : bond 0.00488 ( 31) link_NAG-ASN : angle 2.85325 ( 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 240 residues out of total 2300 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 236 time to evaluate : 0.813 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 39 TYR cc_start: 0.8863 (m-80) cc_final: 0.8658 (m-80) REVERT: A 53 PHE cc_start: 0.8201 (p90) cc_final: 0.7979 (p90) REVERT: A 95 MET cc_start: 0.9397 (ptm) cc_final: 0.8569 (ptm) REVERT: A 217 TYR cc_start: 0.8342 (m-80) cc_final: 0.7908 (m-80) REVERT: A 249 HIS cc_start: 0.8276 (p-80) cc_final: 0.7987 (p90) REVERT: A 475 MET cc_start: 0.9061 (mmt) cc_final: 0.8732 (mmt) REVERT: B 530 MET cc_start: 0.8712 (mtm) cc_final: 0.8047 (mtm) REVERT: B 543 ASN cc_start: 0.9333 (t0) cc_final: 0.9022 (t0) REVERT: B 654 GLU cc_start: 0.8218 (mt-10) cc_final: 0.7833 (tt0) REVERT: H 349 LEU cc_start: 0.9492 (mt) cc_final: 0.9227 (mt) REVERT: J 584 GLU cc_start: 0.8959 (mt-10) cc_final: 0.8284 (tm-30) REVERT: J 595 ILE cc_start: 0.9721 (mt) cc_final: 0.8601 (mt) REVERT: J 654 GLU cc_start: 0.9150 (mt-10) cc_final: 0.8768 (tt0) REVERT: J 655 LYS cc_start: 0.9205 (tmtt) cc_final: 0.8856 (tptp) REVERT: J 659 ASP cc_start: 0.8957 (m-30) cc_final: 0.8651 (m-30) REVERT: I 530 MET cc_start: 0.9092 (mtp) cc_final: 0.8716 (mtp) REVERT: I 584 GLU cc_start: 0.9323 (mt-10) cc_final: 0.8980 (mt-10) REVERT: I 603 ILE cc_start: 0.9573 (mt) cc_final: 0.9196 (mt) REVERT: I 622 ILE cc_start: 0.9437 (mt) cc_final: 0.9056 (mt) REVERT: I 634 GLU cc_start: 0.8302 (tp30) cc_final: 0.7952 (tp30) REVERT: I 648 GLU cc_start: 0.9138 (mt-10) cc_final: 0.8747 (tp30) REVERT: C 103 TRP cc_start: 0.6434 (p90) cc_final: 0.5571 (p90) REVERT: L 94 ARG cc_start: 0.9266 (mtp180) cc_final: 0.9044 (mtm-85) REVERT: D 100 MET cc_start: 0.9386 (mpp) cc_final: 0.9018 (mpp) REVERT: K 21 ILE cc_start: 0.9694 (mt) cc_final: 0.9440 (mm) REVERT: K 28 LEU cc_start: 0.9356 (mt) cc_final: 0.8815 (tp) REVERT: K 73 LEU cc_start: 0.8293 (tp) cc_final: 0.7987 (tp) REVERT: K 86 TYR cc_start: 0.8102 (m-80) cc_final: 0.7844 (m-80) REVERT: K 104 LEU cc_start: 0.8759 (tt) cc_final: 0.8518 (tt) REVERT: E 13 LYS cc_start: 0.9492 (mptt) cc_final: 0.9264 (mmtm) REVERT: E 100 MET cc_start: 0.7991 (mpp) cc_final: 0.7719 (mpp) REVERT: F 48 MET cc_start: 0.8760 (mmp) cc_final: 0.8120 (mmm) REVERT: F 52 ASP cc_start: 0.8645 (t0) cc_final: 0.7919 (p0) REVERT: F 96 VAL cc_start: 0.9262 (t) cc_final: 0.9055 (t) REVERT: F 99 LEU cc_start: 0.8146 (mt) cc_final: 0.7672 (mp) REVERT: F 100 ILE cc_start: 0.9279 (pt) cc_final: 0.9052 (pt) REVERT: F 108 LEU cc_start: 0.8681 (pp) cc_final: 0.8323 (mt) REVERT: N 28 ASN cc_start: 0.8699 (p0) cc_final: 0.8106 (p0) REVERT: N 93 ASP cc_start: 0.7801 (p0) cc_final: 0.7428 (t0) REVERT: N 105 ASP cc_start: 0.8854 (p0) cc_final: 0.8283 (t70) outliers start: 4 outliers final: 1 residues processed: 240 average time/residue: 0.1529 time to fit residues: 56.8231 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 : 0.784 ------------------------------------------------------------------------------- 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: 7.9990 chunk 178 optimal weight: 0.0170 chunk 136 optimal weight: 5.9990 chunk 198 optimal weight: 20.0000 chunk 207 optimal weight: 30.0000 chunk 96 optimal weight: 7.9990 chunk 63 optimal weight: 10.0000 chunk 13 optimal weight: 9.9990 chunk 81 optimal weight: 3.9990 chunk 51 optimal weight: 20.0000 chunk 256 optimal weight: 9.9990 overall best weight: 5.2026 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 188 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 ** both conformations clash, **PLEASE CHECK MANUALLY** H 234 ASN G 188 ASN ** I 591 GLN ** 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: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2993 r_free = 0.2993 target = 0.041646 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.2745 r_free = 0.2745 target = 0.035004 restraints weight = 170919.933| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.2786 r_free = 0.2786 target = 0.036065 restraints weight = 89286.664| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 35)----------------| | r_work = 0.2814 r_free = 0.2814 target = 0.036799 restraints weight = 56433.857| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 38)----------------| | r_work = 0.2833 r_free = 0.2833 target = 0.037292 restraints weight = 40275.077| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 26)----------------| | r_work = 0.2846 r_free = 0.2846 target = 0.037642 restraints weight = 31355.361| |-----------------------------------------------------------------------------| r_work (final): 0.2845 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8238 moved from start: 0.3699 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.050 22353 Z= 0.218 Angle : 0.765 13.670 30560 Z= 0.383 Chirality : 0.049 0.321 3660 Planarity : 0.005 0.091 3705 Dihedral : 10.841 85.902 4702 Min Nonbonded Distance : 2.518 Molprobity Statistics. All-atom Clashscore : 8.60 Ramachandran Plot: Outliers : 0.08 % Allowed : 3.77 % Favored : 96.15 % Rotamer: Outliers : 0.09 % Allowed : 1.87 % Favored : 98.04 % 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: 0.85 (0.17), residues: 2547 helix: 1.44 (0.27), residues: 363 sheet: 0.69 (0.18), residues: 775 loop : 0.37 (0.17), residues: 1409 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.001 ARG I 617 TYR 0.019 0.002 TYR I 643 PHE 0.019 0.002 PHE M 98 TRP 0.031 0.002 TRP A 479 HIS 0.006 0.002 HIS M 89 Details of bonding type rmsd covalent geometry : bond 0.00461 (22232) covalent geometry : angle 0.72587 (30238) SS BOND : bond 0.00624 ( 41) SS BOND : angle 1.06031 ( 82) hydrogen bonds : bond 0.05039 ( 833) hydrogen bonds : angle 2.63634 (10665) link_ALPHA1-2 : bond 0.01116 ( 4) link_ALPHA1-2 : angle 3.19208 ( 12) link_ALPHA1-3 : bond 0.00774 ( 9) link_ALPHA1-3 : angle 2.80753 ( 27) link_ALPHA1-6 : bond 0.00718 ( 6) link_ALPHA1-6 : angle 1.99842 ( 18) link_BETA1-4 : bond 0.00588 ( 30) link_BETA1-4 : angle 2.85746 ( 90) link_NAG-ASN : bond 0.00569 ( 31) link_NAG-ASN : angle 2.81480 ( 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 182 residues out of total 2300 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 180 time to evaluate : 0.761 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: A 95 MET cc_start: 0.9274 (ptm) cc_final: 0.8500 (ptm) REVERT: A 217 TYR cc_start: 0.8262 (m-80) cc_final: 0.7685 (m-80) REVERT: A 249 HIS cc_start: 0.8478 (p-80) cc_final: 0.8185 (p90) REVERT: A 475 MET cc_start: 0.8963 (mmt) cc_final: 0.8655 (mmt) REVERT: B 530 MET cc_start: 0.8755 (mtm) cc_final: 0.8074 (mtt) REVERT: B 543 ASN cc_start: 0.9336 (t0) cc_final: 0.9069 (t0) REVERT: B 654 GLU cc_start: 0.8232 (mt-10) cc_final: 0.7777 (tt0) REVERT: H 349 LEU cc_start: 0.9436 (mt) cc_final: 0.9121 (mt) REVERT: H 434 MET cc_start: 0.8406 (tmm) cc_final: 0.8166 (tmm) REVERT: J 654 GLU cc_start: 0.9121 (mt-10) cc_final: 0.8706 (tt0) REVERT: J 655 LYS cc_start: 0.9189 (tmtt) cc_final: 0.8794 (tptp) REVERT: J 659 ASP cc_start: 0.8980 (m-30) cc_final: 0.8695 (m-30) REVERT: G 95 MET cc_start: 0.9082 (ptp) cc_final: 0.8778 (ptp) REVERT: I 530 MET cc_start: 0.9103 (mtp) cc_final: 0.8845 (mtp) REVERT: I 584 GLU cc_start: 0.9330 (mt-10) cc_final: 0.9022 (tp30) REVERT: I 603 ILE cc_start: 0.9560 (mt) cc_final: 0.9129 (mt) REVERT: I 622 ILE cc_start: 0.9667 (mt) cc_final: 0.9267 (mm) REVERT: I 634 GLU cc_start: 0.8436 (tp30) cc_final: 0.8139 (tp30) REVERT: I 648 GLU cc_start: 0.9249 (mt-10) cc_final: 0.8749 (tp30) REVERT: C 103 TRP cc_start: 0.6284 (p90) cc_final: 0.5678 (p90) REVERT: L 104 LEU cc_start: 0.9066 (tp) cc_final: 0.8742 (tt) REVERT: D 100 MET cc_start: 0.9445 (mpp) cc_final: 0.8662 (mpp) REVERT: K 21 ILE cc_start: 0.9673 (mt) cc_final: 0.9423 (mm) REVERT: K 86 TYR cc_start: 0.8048 (m-80) cc_final: 0.7839 (m-10) REVERT: K 104 LEU cc_start: 0.8945 (tt) cc_final: 0.8436 (tt) REVERT: E 73 LYS cc_start: 0.9056 (pttt) cc_final: 0.8498 (tppt) REVERT: E 100 MET cc_start: 0.7909 (mpp) cc_final: 0.7565 (mpp) REVERT: F 48 MET cc_start: 0.8983 (mmp) cc_final: 0.8325 (mmm) REVERT: F 52 ASP cc_start: 0.8802 (t0) cc_final: 0.8449 (m-30) REVERT: F 80 LEU cc_start: 0.8652 (tp) cc_final: 0.8260 (tp) REVERT: F 108 LEU cc_start: 0.8685 (pp) cc_final: 0.8374 (mt) REVERT: N 28 ASN cc_start: 0.8825 (p0) cc_final: 0.8163 (p0) REVERT: N 93 ASP cc_start: 0.7701 (p0) cc_final: 0.7404 (t0) REVERT: N 103 LYS cc_start: 0.9220 (tttt) cc_final: 0.8627 (ptpp) outliers start: 2 outliers final: 0 residues processed: 182 average time/residue: 0.1652 time to fit residues: 45.9892 Evaluate side-chains 123 residues out of total 2300 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 123 time to evaluate : 0.798 ------------------------------------------------------------------------------- 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: 0.6980 chunk 231 optimal weight: 20.0000 chunk 190 optimal weight: 30.0000 chunk 132 optimal weight: 4.9990 chunk 256 optimal weight: 8.9990 chunk 114 optimal weight: 5.9990 chunk 201 optimal weight: 5.9990 chunk 139 optimal weight: 5.9990 chunk 30 optimal weight: 10.0000 chunk 138 optimal weight: 5.9990 chunk 253 optimal weight: 20.0000 overall best weight: 4.7388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 195 ASN A 348 GLN ** A 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 103 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 188 ASN G 170 GLN G 422 GLN ** I 591 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 650 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 52 HIS F 39 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2969 r_free = 0.2969 target = 0.040935 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.2724 r_free = 0.2724 target = 0.034479 restraints weight = 173367.500| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.2764 r_free = 0.2764 target = 0.035498 restraints weight = 92149.735| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 31)----------------| | r_work = 0.2791 r_free = 0.2791 target = 0.036198 restraints weight = 58624.905| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 27)----------------| | r_work = 0.2809 r_free = 0.2809 target = 0.036666 restraints weight = 42062.963| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 25)----------------| | r_work = 0.2821 r_free = 0.2821 target = 0.036979 restraints weight = 33037.722| |-----------------------------------------------------------------------------| r_work (final): 0.2820 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8287 moved from start: 0.4316 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.046 22353 Z= 0.192 Angle : 0.721 13.116 30560 Z= 0.357 Chirality : 0.048 0.326 3660 Planarity : 0.005 0.050 3705 Dihedral : 10.043 81.428 4702 Min Nonbonded Distance : 2.528 Molprobity Statistics. All-atom Clashscore : 9.11 Ramachandran Plot: Outliers : 0.08 % Allowed : 3.57 % Favored : 96.35 % Rotamer: Outliers : 0.09 % Allowed : 2.48 % Favored : 97.43 % 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: 0.86 (0.17), residues: 2547 helix: 1.65 (0.28), residues: 363 sheet: 0.79 (0.19), residues: 748 loop : 0.26 (0.17), residues: 1436 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.001 ARG F 13 TYR 0.041 0.002 TYR I 643 PHE 0.019 0.002 PHE A 53 TRP 0.032 0.002 TRP A 112 HIS 0.005 0.001 HIS M 89 Details of bonding type rmsd covalent geometry : bond 0.00408 (22232) covalent geometry : angle 0.68303 (30238) SS BOND : bond 0.00348 ( 41) SS BOND : angle 1.14360 ( 82) hydrogen bonds : bond 0.04540 ( 833) hydrogen bonds : angle 2.49996 (10665) link_ALPHA1-2 : bond 0.01021 ( 4) link_ALPHA1-2 : angle 3.02081 ( 12) link_ALPHA1-3 : bond 0.00680 ( 9) link_ALPHA1-3 : angle 2.79666 ( 27) link_ALPHA1-6 : bond 0.00727 ( 6) link_ALPHA1-6 : angle 2.15248 ( 18) link_BETA1-4 : bond 0.00479 ( 30) link_BETA1-4 : angle 2.68451 ( 90) link_NAG-ASN : bond 0.00429 ( 31) link_NAG-ASN : angle 2.57304 ( 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 159 residues out of total 2300 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 157 time to evaluate : 0.769 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 95 MET cc_start: 0.9246 (ptm) cc_final: 0.8472 (ptm) REVERT: A 217 TYR cc_start: 0.8168 (m-80) cc_final: 0.7266 (m-80) REVERT: A 249 HIS cc_start: 0.8644 (p-80) cc_final: 0.8400 (p90) REVERT: A 416 LEU cc_start: 0.9142 (mp) cc_final: 0.8706 (pp) REVERT: A 475 MET cc_start: 0.8918 (mmt) cc_final: 0.8690 (mmt) REVERT: B 530 MET cc_start: 0.8525 (mtm) cc_final: 0.7903 (mtm) REVERT: B 654 GLU cc_start: 0.8276 (mt-10) cc_final: 0.7618 (tt0) REVERT: H 349 LEU cc_start: 0.9348 (mt) cc_final: 0.9019 (mt) REVERT: J 654 GLU cc_start: 0.9147 (mt-10) cc_final: 0.8938 (tm-30) REVERT: J 655 LYS cc_start: 0.9260 (tmtt) cc_final: 0.8682 (tptp) REVERT: J 659 ASP cc_start: 0.9012 (m-30) cc_final: 0.8622 (m-30) REVERT: I 584 GLU cc_start: 0.9279 (mt-10) cc_final: 0.8942 (tp30) REVERT: I 622 ILE cc_start: 0.9627 (mt) cc_final: 0.9337 (mm) REVERT: I 634 GLU cc_start: 0.8557 (tp30) cc_final: 0.8285 (tp30) REVERT: C 103 TRP cc_start: 0.6215 (p90) cc_final: 0.5598 (p90) REVERT: L 104 LEU cc_start: 0.9087 (tp) cc_final: 0.8807 (tt) REVERT: D 100 MET cc_start: 0.9367 (mpp) cc_final: 0.8595 (mpp) REVERT: K 21 ILE cc_start: 0.9687 (mt) cc_final: 0.9379 (mm) REVERT: K 47 ILE cc_start: 0.8836 (pt) cc_final: 0.8502 (tt) REVERT: K 95 ASN cc_start: 0.9113 (m-40) cc_final: 0.8828 (t0) REVERT: K 104 LEU cc_start: 0.8898 (tt) cc_final: 0.8294 (tt) REVERT: E 73 LYS cc_start: 0.9101 (pttt) cc_final: 0.8570 (tppt) REVERT: E 100 MET cc_start: 0.7867 (mpp) cc_final: 0.7611 (mpp) REVERT: M 6 PHE cc_start: 0.8386 (p90) cc_final: 0.8069 (p90) REVERT: F 48 MET cc_start: 0.9013 (mmp) cc_final: 0.8355 (mmm) REVERT: F 52 ASP cc_start: 0.8937 (t0) cc_final: 0.8604 (m-30) REVERT: F 72 ASP cc_start: 0.7875 (m-30) cc_final: 0.7564 (m-30) REVERT: F 79 TYR cc_start: 0.8520 (m-10) cc_final: 0.8173 (m-10) REVERT: F 80 LEU cc_start: 0.8740 (tp) cc_final: 0.8143 (tp) REVERT: F 108 LEU cc_start: 0.8702 (pp) cc_final: 0.8414 (mp) REVERT: N 28 ASN cc_start: 0.8870 (p0) cc_final: 0.8192 (p0) REVERT: N 93 ASP cc_start: 0.7765 (p0) cc_final: 0.7513 (t0) REVERT: N 103 LYS cc_start: 0.9221 (tttt) cc_final: 0.8546 (ptpp) REVERT: N 105 ASP cc_start: 0.8821 (p0) cc_final: 0.8307 (t70) outliers start: 2 outliers final: 0 residues processed: 159 average time/residue: 0.1467 time to fit residues: 37.3444 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 : 0.794 ------------------------------------------------------------------------------- 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: 8.9990 chunk 94 optimal weight: 9.9990 chunk 35 optimal weight: 7.9990 chunk 32 optimal weight: 5.9990 chunk 190 optimal weight: 30.0000 chunk 117 optimal weight: 7.9990 chunk 26 optimal weight: 0.5980 chunk 31 optimal weight: 6.9990 chunk 73 optimal weight: 20.0000 chunk 14 optimal weight: 10.0000 chunk 254 optimal weight: 20.0000 overall best weight: 5.9188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 195 ASN A 295 ASN H 103 GLN H 188 ASN J 625 ASN ** I 591 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 97 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 39 GLN N 38 GLN ** N 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2948 r_free = 0.2948 target = 0.040406 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.2703 r_free = 0.2703 target = 0.033976 restraints weight = 172921.934| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 24)----------------| | r_work = 0.2743 r_free = 0.2743 target = 0.034991 restraints weight = 91816.642| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 35)----------------| | r_work = 0.2770 r_free = 0.2770 target = 0.035665 restraints weight = 58608.049| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 26)----------------| | r_work = 0.2785 r_free = 0.2785 target = 0.036066 restraints weight = 42272.848| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 35)----------------| | r_work = 0.2798 r_free = 0.2798 target = 0.036425 restraints weight = 34278.257| |-----------------------------------------------------------------------------| r_work (final): 0.2798 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8329 moved from start: 0.4659 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.046 22353 Z= 0.226 Angle : 0.732 12.897 30560 Z= 0.361 Chirality : 0.048 0.335 3660 Planarity : 0.005 0.053 3705 Dihedral : 9.771 79.133 4702 Min Nonbonded Distance : 2.519 Molprobity Statistics. All-atom Clashscore : 9.67 Ramachandran Plot: Outliers : 0.08 % Allowed : 4.24 % Favored : 95.68 % Rotamer: Outliers : 0.04 % Allowed : 1.83 % Favored : 98.13 % 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: 0.77 (0.17), residues: 2547 helix: 1.67 (0.28), residues: 363 sheet: 0.80 (0.19), residues: 742 loop : 0.13 (0.17), residues: 1442 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG I 585 TYR 0.019 0.002 TYR A 217 PHE 0.014 0.002 PHE G 383 TRP 0.036 0.002 TRP F 33 HIS 0.009 0.001 HIS A 374 Details of bonding type rmsd covalent geometry : bond 0.00483 (22232) covalent geometry : angle 0.69509 (30238) SS BOND : bond 0.00470 ( 41) SS BOND : angle 1.06855 ( 82) hydrogen bonds : bond 0.04543 ( 833) hydrogen bonds : angle 2.49047 (10665) link_ALPHA1-2 : bond 0.00989 ( 4) link_ALPHA1-2 : angle 3.14562 ( 12) link_ALPHA1-3 : bond 0.00676 ( 9) link_ALPHA1-3 : angle 2.82386 ( 27) link_ALPHA1-6 : bond 0.00712 ( 6) link_ALPHA1-6 : angle 2.15629 ( 18) link_BETA1-4 : bond 0.00571 ( 30) link_BETA1-4 : angle 2.64855 ( 90) link_NAG-ASN : bond 0.00454 ( 31) link_NAG-ASN : angle 2.61310 ( 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 143 residues out of total 2300 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 142 time to evaluate : 0.811 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: 0.9269 (ptm) cc_final: 0.8629 (ptm) REVERT: A 271 MET cc_start: 0.8482 (mmm) cc_final: 0.7982 (mmt) REVERT: A 416 LEU cc_start: 0.9242 (mp) cc_final: 0.8694 (pp) REVERT: A 478 ASN cc_start: 0.8361 (m-40) cc_final: 0.8152 (t0) REVERT: A 479 TRP cc_start: 0.8346 (m-10) cc_final: 0.8122 (m-10) REVERT: B 530 MET cc_start: 0.8488 (mtm) cc_final: 0.7787 (mtm) REVERT: H 100 MET cc_start: 0.9287 (mmm) cc_final: 0.8974 (tpp) REVERT: H 349 LEU cc_start: 0.9329 (mt) cc_final: 0.9017 (mt) REVERT: H 434 MET cc_start: 0.8377 (tmm) cc_final: 0.8062 (tmm) REVERT: J 584 GLU cc_start: 0.8511 (tt0) cc_final: 0.7679 (tm-30) REVERT: G 95 MET cc_start: 0.9017 (ptp) cc_final: 0.8734 (ptp) REVERT: I 584 GLU cc_start: 0.9291 (mt-10) cc_final: 0.8915 (tp30) REVERT: I 622 ILE cc_start: 0.9602 (mt) cc_final: 0.9351 (mm) REVERT: I 634 GLU cc_start: 0.8661 (tp30) cc_final: 0.8363 (tp30) REVERT: L 104 LEU cc_start: 0.9039 (tp) cc_final: 0.8735 (tt) REVERT: D 100 MET cc_start: 0.9391 (mpp) cc_final: 0.8721 (mpp) REVERT: K 47 ILE cc_start: 0.8871 (pt) cc_final: 0.8501 (tt) REVERT: E 73 LYS cc_start: 0.9114 (pttt) cc_final: 0.8667 (tptt) REVERT: M 6 PHE cc_start: 0.8394 (p90) cc_final: 0.8071 (p90) REVERT: F 48 MET cc_start: 0.9093 (mmp) cc_final: 0.8396 (mmm) REVERT: F 52 ASP cc_start: 0.8952 (t0) cc_final: 0.8564 (m-30) REVERT: F 81 GLN cc_start: 0.7488 (tp40) cc_final: 0.6994 (tm-30) REVERT: F 108 LEU cc_start: 0.8824 (pp) cc_final: 0.8612 (mp) REVERT: N 28 ASN cc_start: 0.8858 (p0) cc_final: 0.8254 (p0) REVERT: N 103 LYS cc_start: 0.9087 (tttt) cc_final: 0.8491 (ptpp) outliers start: 1 outliers final: 0 residues processed: 143 average time/residue: 0.1515 time to fit residues: 34.3474 Evaluate side-chains 110 residues out of total 2300 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 110 time to evaluate : 0.828 ------------------------------------------------------------------------------- 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: 10.0000 chunk 195 optimal weight: 10.0000 chunk 160 optimal weight: 20.0000 chunk 202 optimal weight: 20.0000 chunk 50 optimal weight: 0.0020 chunk 75 optimal weight: 20.0000 chunk 22 optimal weight: 0.2980 chunk 217 optimal weight: 10.0000 chunk 85 optimal weight: 5.9990 chunk 142 optimal weight: 7.9990 chunk 114 optimal weight: 7.9990 overall best weight: 4.4594 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 195 ASN A 249 HIS A 295 ASN ** A 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 188 ASN ** I 591 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 97 HIS ** 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 = 0.2938 r_free = 0.2938 target = 0.040202 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.2692 r_free = 0.2692 target = 0.033744 restraints weight = 171678.474| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.2732 r_free = 0.2732 target = 0.034779 restraints weight = 90635.500| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.2759 r_free = 0.2759 target = 0.035469 restraints weight = 57676.903| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 37)----------------| | r_work = 0.2777 r_free = 0.2777 target = 0.035936 restraints weight = 41448.587| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 32)----------------| | r_work = 0.2789 r_free = 0.2789 target = 0.036268 restraints weight = 32517.800| |-----------------------------------------------------------------------------| r_work (final): 0.2789 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8323 moved from start: 0.4950 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.044 22353 Z= 0.180 Angle : 0.693 12.754 30560 Z= 0.340 Chirality : 0.047 0.354 3660 Planarity : 0.004 0.047 3705 Dihedral : 9.172 75.181 4702 Min Nonbonded Distance : 2.523 Molprobity Statistics. All-atom Clashscore : 9.11 Ramachandran Plot: Outliers : 0.08 % Allowed : 4.08 % Favored : 95.84 % 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: 0.82 (0.17), residues: 2547 helix: 1.78 (0.29), residues: 363 sheet: 0.88 (0.19), residues: 733 loop : 0.12 (0.17), residues: 1451 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG J 542 TYR 0.016 0.001 TYR A 217 PHE 0.024 0.002 PHE A 53 TRP 0.031 0.002 TRP A 112 HIS 0.004 0.001 HIS A 216 Details of bonding type rmsd covalent geometry : bond 0.00381 (22232) covalent geometry : angle 0.65602 (30238) SS BOND : bond 0.00522 ( 41) SS BOND : angle 0.99761 ( 82) hydrogen bonds : bond 0.04332 ( 833) hydrogen bonds : angle 2.42365 (10665) link_ALPHA1-2 : bond 0.01039 ( 4) link_ALPHA1-2 : angle 3.21620 ( 12) link_ALPHA1-3 : bond 0.00752 ( 9) link_ALPHA1-3 : angle 2.82489 ( 27) link_ALPHA1-6 : bond 0.00687 ( 6) link_ALPHA1-6 : angle 1.97547 ( 18) link_BETA1-4 : bond 0.00529 ( 30) link_BETA1-4 : angle 2.53857 ( 90) link_NAG-ASN : bond 0.00391 ( 31) link_NAG-ASN : angle 2.48159 ( 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 145 residues out of total 2300 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 144 time to evaluate : 0.841 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: 0.9240 (ptm) cc_final: 0.8638 (ptm) REVERT: A 249 HIS cc_start: 0.8729 (p-80) cc_final: 0.8477 (p90) REVERT: A 271 MET cc_start: 0.8581 (mmm) cc_final: 0.8049 (mmt) REVERT: A 416 LEU cc_start: 0.9233 (mp) cc_final: 0.8661 (pp) REVERT: A 479 TRP cc_start: 0.8409 (m-10) cc_final: 0.8198 (m-10) REVERT: B 530 MET cc_start: 0.8440 (mtm) cc_final: 0.7869 (mtm) REVERT: B 535 MET cc_start: 0.8987 (mmm) cc_final: 0.8679 (mmm) REVERT: B 626 MET cc_start: 0.8114 (mtp) cc_final: 0.7713 (mtp) REVERT: B 654 GLU cc_start: 0.8357 (mt-10) cc_final: 0.7620 (tt0) REVERT: H 100 MET cc_start: 0.9296 (mmm) cc_final: 0.8986 (tpp) REVERT: H 349 LEU cc_start: 0.9353 (mt) cc_final: 0.9012 (mt) REVERT: H 434 MET cc_start: 0.8304 (tmm) cc_final: 0.8056 (tmm) REVERT: J 530 MET cc_start: 0.8648 (ptt) cc_final: 0.8375 (mtm) REVERT: J 584 GLU cc_start: 0.8598 (tt0) cc_final: 0.7631 (tm-30) REVERT: G 95 MET cc_start: 0.8984 (ptp) cc_final: 0.8484 (ptp) REVERT: I 530 MET cc_start: 0.8863 (ptp) cc_final: 0.8006 (mtm) REVERT: I 584 GLU cc_start: 0.9281 (mt-10) cc_final: 0.8872 (tp30) REVERT: I 634 GLU cc_start: 0.8724 (tp30) cc_final: 0.8360 (tm-30) REVERT: L 104 LEU cc_start: 0.8969 (tp) cc_final: 0.8673 (tt) REVERT: D 100 MET cc_start: 0.9397 (mpp) cc_final: 0.8954 (mmt) REVERT: E 73 LYS cc_start: 0.9122 (pttt) cc_final: 0.8564 (tppt) REVERT: M 6 PHE cc_start: 0.8452 (p90) cc_final: 0.8147 (p90) REVERT: F 32 TYR cc_start: 0.8946 (p90) cc_final: 0.8618 (p90) REVERT: F 48 MET cc_start: 0.9066 (mmp) cc_final: 0.8329 (mmm) REVERT: F 52 ASP cc_start: 0.9009 (t0) cc_final: 0.8517 (m-30) REVERT: F 72 ASP cc_start: 0.7966 (m-30) cc_final: 0.7581 (m-30) REVERT: F 79 TYR cc_start: 0.8665 (m-10) cc_final: 0.8396 (m-10) REVERT: F 108 LEU cc_start: 0.8808 (pp) cc_final: 0.8549 (mt) REVERT: N 28 ASN cc_start: 0.8859 (p0) cc_final: 0.8159 (p0) REVERT: N 103 LYS cc_start: 0.9072 (tttt) cc_final: 0.8475 (ptpp) REVERT: N 105 ASP cc_start: 0.8797 (p0) cc_final: 0.8208 (t70) outliers start: 1 outliers final: 0 residues processed: 145 average time/residue: 0.1372 time to fit residues: 32.8899 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 : 0.837 ------------------------------------------------------------------------------- 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: 7.9990 chunk 139 optimal weight: 10.0000 chunk 56 optimal weight: 3.9990 chunk 254 optimal weight: 20.0000 chunk 11 optimal weight: 8.9990 chunk 197 optimal weight: 20.0000 chunk 24 optimal weight: 7.9990 chunk 136 optimal weight: 10.0000 chunk 94 optimal weight: 0.6980 chunk 188 optimal weight: 0.0020 overall best weight: 4.1394 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 195 ASN A 216 HIS A 295 ASN ** A 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 188 ASN ** C 97 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 5 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2938 r_free = 0.2938 target = 0.040178 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.2691 r_free = 0.2691 target = 0.033720 restraints weight = 172331.317| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.2732 r_free = 0.2732 target = 0.034749 restraints weight = 90837.151| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 33)----------------| | r_work = 0.2759 r_free = 0.2759 target = 0.035450 restraints weight = 57645.557| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 33)----------------| | r_work = 0.2777 r_free = 0.2777 target = 0.035917 restraints weight = 41325.001| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 35)----------------| | r_work = 0.2790 r_free = 0.2790 target = 0.036263 restraints weight = 32396.707| |-----------------------------------------------------------------------------| r_work (final): 0.2790 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8328 moved from start: 0.5211 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.040 22353 Z= 0.170 Angle : 0.682 12.738 30560 Z= 0.335 Chirality : 0.047 0.365 3660 Planarity : 0.004 0.053 3705 Dihedral : 8.757 71.772 4702 Min Nonbonded Distance : 2.517 Molprobity Statistics. All-atom Clashscore : 9.37 Ramachandran Plot: Outliers : 0.12 % Allowed : 3.93 % Favored : 95.96 % Rotamer: Outliers : 0.04 % Allowed : 0.83 % Favored : 99.13 % 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: 0.81 (0.17), residues: 2547 helix: 1.80 (0.29), residues: 363 sheet: 0.88 (0.19), residues: 733 loop : 0.11 (0.17), residues: 1451 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG J 617 TYR 0.016 0.001 TYR E 100O PHE 0.025 0.002 PHE A 53 TRP 0.034 0.002 TRP A 479 HIS 0.003 0.001 HIS M 89 Details of bonding type rmsd covalent geometry : bond 0.00362 (22232) covalent geometry : angle 0.64614 (30238) SS BOND : bond 0.00363 ( 41) SS BOND : angle 0.98152 ( 82) hydrogen bonds : bond 0.04243 ( 833) hydrogen bonds : angle 2.37871 (10665) link_ALPHA1-2 : bond 0.01049 ( 4) link_ALPHA1-2 : angle 3.18712 ( 12) link_ALPHA1-3 : bond 0.00784 ( 9) link_ALPHA1-3 : angle 2.76707 ( 27) link_ALPHA1-6 : bond 0.00652 ( 6) link_ALPHA1-6 : angle 1.92775 ( 18) link_BETA1-4 : bond 0.00526 ( 30) link_BETA1-4 : angle 2.48566 ( 90) link_NAG-ASN : bond 0.00404 ( 31) link_NAG-ASN : angle 2.48723 ( 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 142 residues out of total 2300 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 141 time to evaluate : 0.864 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: A 95 MET cc_start: 0.9253 (ptm) cc_final: 0.8682 (ptm) REVERT: A 249 HIS cc_start: 0.8788 (p-80) cc_final: 0.8548 (p90) REVERT: A 271 MET cc_start: 0.8572 (mmm) cc_final: 0.8060 (mmt) REVERT: B 530 MET cc_start: 0.8396 (mtm) cc_final: 0.7778 (mtm) REVERT: B 626 MET cc_start: 0.8057 (mtp) cc_final: 0.7673 (mtp) REVERT: B 654 GLU cc_start: 0.8336 (mt-10) cc_final: 0.7568 (tt0) REVERT: H 349 LEU cc_start: 0.9344 (mt) cc_final: 0.9015 (mt) REVERT: J 584 GLU cc_start: 0.8452 (tt0) cc_final: 0.7496 (tm-30) REVERT: G 95 MET cc_start: 0.8950 (ptp) cc_final: 0.8464 (ptp) REVERT: I 584 GLU cc_start: 0.9249 (mt-10) cc_final: 0.8892 (tp30) REVERT: I 634 GLU cc_start: 0.8788 (tp30) cc_final: 0.8356 (tp30) REVERT: I 648 GLU cc_start: 0.9227 (mt-10) cc_final: 0.8953 (mm-30) REVERT: C 16 GLU cc_start: 0.8250 (pt0) cc_final: 0.7873 (tp30) REVERT: L 104 LEU cc_start: 0.8994 (tp) cc_final: 0.8710 (tt) REVERT: D 100 MET cc_start: 0.9390 (mpp) cc_final: 0.8968 (mmt) REVERT: E 73 LYS cc_start: 0.9107 (pttt) cc_final: 0.8632 (tptt) REVERT: M 6 PHE cc_start: 0.8369 (p90) cc_final: 0.8058 (p90) REVERT: M 95 ASN cc_start: 0.8912 (m-40) cc_final: 0.8468 (t0) REVERT: F 32 TYR cc_start: 0.8819 (p90) cc_final: 0.8609 (p90) REVERT: F 48 MET cc_start: 0.9076 (mmp) cc_final: 0.8345 (mmm) REVERT: F 52 ASP cc_start: 0.8973 (t0) cc_final: 0.8400 (m-30) REVERT: F 72 ASP cc_start: 0.8112 (m-30) cc_final: 0.7703 (m-30) REVERT: F 79 TYR cc_start: 0.8570 (m-10) cc_final: 0.8324 (m-10) REVERT: F 81 GLN cc_start: 0.7317 (tp40) cc_final: 0.6949 (tm-30) REVERT: F 100 TRP cc_start: 0.9025 (m100) cc_final: 0.8693 (m100) REVERT: F 108 LEU cc_start: 0.8882 (pp) cc_final: 0.8589 (mt) REVERT: N 28 ASN cc_start: 0.8848 (p0) cc_final: 0.8171 (p0) REVERT: N 103 LYS cc_start: 0.9058 (tttt) cc_final: 0.8458 (ptpp) REVERT: N 105 ASP cc_start: 0.8840 (p0) cc_final: 0.8327 (t70) outliers start: 1 outliers final: 1 residues processed: 142 average time/residue: 0.1388 time to fit residues: 32.2315 Evaluate side-chains 114 residues out of total 2300 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 113 time to evaluate : 0.835 ------------------------------------------------------------------------------- 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: 8.9990 chunk 210 optimal weight: 20.0000 chunk 97 optimal weight: 0.9990 chunk 195 optimal weight: 20.0000 chunk 87 optimal weight: 8.9990 chunk 204 optimal weight: 6.9990 chunk 134 optimal weight: 7.9990 chunk 233 optimal weight: 6.9990 chunk 205 optimal weight: 10.0000 chunk 71 optimal weight: 20.0000 chunk 160 optimal weight: 9.9990 overall best weight: 6.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 195 ASN A 234 ASN A 295 ASN A 352 HIS ** 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** N 53 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2910 r_free = 0.2910 target = 0.039418 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.2664 r_free = 0.2664 target = 0.033093 restraints weight = 174262.919| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.2704 r_free = 0.2704 target = 0.034079 restraints weight = 93139.282| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 33)----------------| | r_work = 0.2730 r_free = 0.2730 target = 0.034747 restraints weight = 59559.922| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 30)----------------| | r_work = 0.2748 r_free = 0.2748 target = 0.035196 restraints weight = 42959.487| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 35)----------------| | r_work = 0.2760 r_free = 0.2760 target = 0.035526 restraints weight = 33832.484| |-----------------------------------------------------------------------------| r_work (final): 0.2761 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8378 moved from start: 0.5473 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.050 22353 Z= 0.233 Angle : 0.739 13.267 30560 Z= 0.362 Chirality : 0.048 0.364 3660 Planarity : 0.005 0.049 3705 Dihedral : 8.791 72.511 4702 Min Nonbonded Distance : 2.493 Molprobity Statistics. All-atom Clashscore : 11.23 Ramachandran Plot: Outliers : 0.08 % Allowed : 4.75 % Favored : 95.17 % Rotamer: Outliers : 0.00 % Allowed : 0.61 % Favored : 99.39 % 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: 0.61 (0.17), residues: 2547 helix: 1.48 (0.28), residues: 375 sheet: 0.86 (0.20), residues: 692 loop : -0.04 (0.17), residues: 1480 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARG F 13 TYR 0.018 0.002 TYR N 49 PHE 0.024 0.002 PHE A 53 TRP 0.048 0.002 TRP A 479 HIS 0.005 0.001 HIS A 85 Details of bonding type rmsd covalent geometry : bond 0.00498 (22232) covalent geometry : angle 0.70375 (30238) SS BOND : bond 0.00371 ( 41) SS BOND : angle 1.15953 ( 82) hydrogen bonds : bond 0.04460 ( 833) hydrogen bonds : angle 2.45446 (10665) link_ALPHA1-2 : bond 0.00954 ( 4) link_ALPHA1-2 : angle 3.24511 ( 12) link_ALPHA1-3 : bond 0.00696 ( 9) link_ALPHA1-3 : angle 2.74562 ( 27) link_ALPHA1-6 : bond 0.00600 ( 6) link_ALPHA1-6 : angle 1.99698 ( 18) link_BETA1-4 : bond 0.00513 ( 30) link_BETA1-4 : angle 2.52556 ( 90) link_NAG-ASN : bond 0.00411 ( 31) link_NAG-ASN : angle 2.57215 ( 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 132 residues out of total 2300 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 132 time to evaluate : 0.841 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: 0.9216 (ptm) cc_final: 0.8633 (ptm) REVERT: A 271 MET cc_start: 0.8551 (mmm) cc_final: 0.8054 (mmt) REVERT: B 530 MET cc_start: 0.8370 (mtm) cc_final: 0.7717 (mtm) REVERT: B 626 MET cc_start: 0.7979 (mtp) cc_final: 0.7643 (mtp) REVERT: B 654 GLU cc_start: 0.8400 (mt-10) cc_final: 0.7527 (tt0) REVERT: H 349 LEU cc_start: 0.9325 (mt) cc_final: 0.9014 (mt) REVERT: H 434 MET cc_start: 0.8315 (tmm) cc_final: 0.8056 (tmm) REVERT: J 584 GLU cc_start: 0.8436 (tt0) cc_final: 0.7638 (tm-30) REVERT: I 584 GLU cc_start: 0.9277 (mt-10) cc_final: 0.8898 (tp30) REVERT: I 634 GLU cc_start: 0.8789 (tp30) cc_final: 0.8343 (tp30) REVERT: C 16 GLU cc_start: 0.8289 (pt0) cc_final: 0.7781 (tp30) REVERT: L 104 LEU cc_start: 0.9029 (tp) cc_final: 0.8730 (tt) REVERT: D 34 TRP cc_start: 0.8298 (m100) cc_final: 0.8068 (m100) REVERT: D 100 MET cc_start: 0.9420 (mpp) cc_final: 0.9001 (mmt) REVERT: E 73 LYS cc_start: 0.9157 (pttt) cc_final: 0.8561 (tppt) REVERT: M 6 PHE cc_start: 0.8339 (p90) cc_final: 0.8066 (p90) REVERT: M 95 ASN cc_start: 0.8919 (m-40) cc_final: 0.8508 (t0) REVERT: F 48 MET cc_start: 0.9068 (mmp) cc_final: 0.8388 (mmm) REVERT: F 52 ASP cc_start: 0.8979 (t0) cc_final: 0.8263 (p0) REVERT: F 81 GLN cc_start: 0.7316 (tp40) cc_final: 0.6943 (tm-30) REVERT: N 28 ASN cc_start: 0.9081 (p0) cc_final: 0.8437 (p0) REVERT: N 103 LYS cc_start: 0.8913 (tttt) cc_final: 0.8346 (ptpp) REVERT: N 105 ASP cc_start: 0.8839 (p0) cc_final: 0.8391 (t70) outliers start: 0 outliers final: 0 residues processed: 132 average time/residue: 0.1400 time to fit residues: 30.3904 Evaluate side-chains 106 residues out of total 2300 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 106 time to evaluate : 0.826 ------------------------------------------------------------------------------- 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: 0.7980 chunk 183 optimal weight: 4.9990 chunk 244 optimal weight: 5.9990 chunk 29 optimal weight: 0.6980 chunk 126 optimal weight: 5.9990 chunk 56 optimal weight: 0.0970 chunk 238 optimal weight: 4.9990 chunk 72 optimal weight: 2.9990 chunk 55 optimal weight: 3.9990 chunk 224 optimal weight: 5.9990 chunk 193 optimal weight: 10.0000 overall best weight: 1.7182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 195 ASN ** A 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 170 GLN ** G 72 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 53 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2953 r_free = 0.2953 target = 0.040612 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.2709 r_free = 0.2709 target = 0.034187 restraints weight = 171224.887| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.2750 r_free = 0.2750 target = 0.035223 restraints weight = 90049.340| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.2777 r_free = 0.2777 target = 0.035922 restraints weight = 56935.834| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 44)----------------| | r_work = 0.2794 r_free = 0.2794 target = 0.036393 restraints weight = 40611.604| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 28)----------------| | r_work = 0.2806 r_free = 0.2806 target = 0.036715 restraints weight = 31697.418| |-----------------------------------------------------------------------------| r_work (final): 0.2808 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8311 moved from start: 0.5562 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 22353 Z= 0.121 Angle : 0.652 11.953 30560 Z= 0.320 Chirality : 0.047 0.395 3660 Planarity : 0.004 0.046 3705 Dihedral : 8.253 68.940 4702 Min Nonbonded Distance : 2.498 Molprobity Statistics. All-atom Clashscore : 8.97 Ramachandran Plot: Outliers : 0.12 % Allowed : 3.81 % Favored : 96.07 % Rotamer: Outliers : 0.00 % Allowed : 0.26 % Favored : 99.74 % 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: 1.91 (0.28), residues: 363 sheet: 0.91 (0.19), residues: 730 loop : 0.03 (0.17), residues: 1454 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG F 13 TYR 0.026 0.001 TYR D 50 PHE 0.028 0.001 PHE A 53 TRP 0.053 0.002 TRP A 479 HIS 0.010 0.001 HIS G 72 Details of bonding type rmsd covalent geometry : bond 0.00256 (22232) covalent geometry : angle 0.61659 (30238) SS BOND : bond 0.00300 ( 41) SS BOND : angle 1.02484 ( 82) hydrogen bonds : bond 0.04021 ( 833) hydrogen bonds : angle 2.31640 (10665) link_ALPHA1-2 : bond 0.01176 ( 4) link_ALPHA1-2 : angle 3.36967 ( 12) link_ALPHA1-3 : bond 0.00909 ( 9) link_ALPHA1-3 : angle 2.74168 ( 27) link_ALPHA1-6 : bond 0.00621 ( 6) link_ALPHA1-6 : angle 1.73504 ( 18) link_BETA1-4 : bond 0.00490 ( 30) link_BETA1-4 : angle 2.32887 ( 90) link_NAG-ASN : bond 0.00442 ( 31) link_NAG-ASN : angle 2.37389 ( 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 147 residues out of total 2300 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 147 time to evaluate : 0.788 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: 0.9238 (ptm) cc_final: 0.8680 (ptm) REVERT: A 217 TYR cc_start: 0.7643 (m-80) cc_final: 0.7365 (m-80) REVERT: A 271 MET cc_start: 0.8659 (mmm) cc_final: 0.8165 (mmt) REVERT: B 530 MET cc_start: 0.8357 (mtm) cc_final: 0.7963 (mtt) REVERT: B 591 GLN cc_start: 0.9017 (tt0) cc_final: 0.8558 (tt0) REVERT: B 626 MET cc_start: 0.7888 (mtp) cc_final: 0.7469 (mtp) REVERT: B 654 GLU cc_start: 0.8310 (mt-10) cc_final: 0.7707 (tt0) REVERT: H 349 LEU cc_start: 0.9301 (mt) cc_final: 0.9021 (mt) REVERT: H 434 MET cc_start: 0.8201 (tmm) cc_final: 0.7965 (tmm) REVERT: H 479 TRP cc_start: 0.8926 (m-10) cc_final: 0.8459 (m-10) REVERT: J 584 GLU cc_start: 0.8445 (tt0) cc_final: 0.7475 (tm-30) REVERT: J 626 MET cc_start: 0.8564 (mmm) cc_final: 0.7793 (mmm) REVERT: G 95 MET cc_start: 0.8945 (ptp) cc_final: 0.8686 (pmm) REVERT: I 584 GLU cc_start: 0.9261 (mt-10) cc_final: 0.8897 (tp30) REVERT: I 634 GLU cc_start: 0.8797 (tp30) cc_final: 0.8359 (tp30) REVERT: C 16 GLU cc_start: 0.8289 (pt0) cc_final: 0.7968 (tp30) REVERT: L 33 VAL cc_start: 0.9596 (m) cc_final: 0.9361 (p) REVERT: L 104 LEU cc_start: 0.8995 (tp) cc_final: 0.8727 (tt) REVERT: D 100 MET cc_start: 0.9363 (mpp) cc_final: 0.9012 (mmt) REVERT: E 73 LYS cc_start: 0.9109 (pttt) cc_final: 0.8553 (tppt) REVERT: M 6 PHE cc_start: 0.8358 (p90) cc_final: 0.8059 (p90) REVERT: M 95 ASN cc_start: 0.8840 (m-40) cc_final: 0.7927 (p0) REVERT: F 32 TYR cc_start: 0.8845 (p90) cc_final: 0.8588 (p90) REVERT: F 48 MET cc_start: 0.9014 (mmp) cc_final: 0.8341 (mmt) REVERT: F 52 ASP cc_start: 0.8977 (t0) cc_final: 0.8290 (p0) REVERT: F 72 ASP cc_start: 0.8157 (m-30) cc_final: 0.7699 (m-30) REVERT: F 79 TYR cc_start: 0.8518 (m-10) cc_final: 0.8307 (m-10) REVERT: F 81 GLN cc_start: 0.7290 (tp40) cc_final: 0.6947 (tm-30) REVERT: F 100 ILE cc_start: 0.9298 (pt) cc_final: 0.9094 (pt) REVERT: F 100 TRP cc_start: 0.9110 (m100) cc_final: 0.8904 (m100) REVERT: N 28 ASN cc_start: 0.8930 (p0) cc_final: 0.8177 (p0) REVERT: N 103 LYS cc_start: 0.9047 (tttt) cc_final: 0.8446 (ptpp) REVERT: N 105 ASP cc_start: 0.8797 (p0) cc_final: 0.8298 (t70) outliers start: 0 outliers final: 0 residues processed: 147 average time/residue: 0.1349 time to fit residues: 32.5920 Evaluate side-chains 115 residues out of total 2300 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 115 time to evaluate : 0.799 ------------------------------------------------------------------------------- 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: 0.5980 chunk 87 optimal weight: 7.9990 chunk 2 optimal weight: 8.9990 chunk 40 optimal weight: 3.9990 chunk 105 optimal weight: 20.0000 chunk 242 optimal weight: 9.9990 chunk 172 optimal weight: 30.0000 chunk 202 optimal weight: 7.9990 chunk 113 optimal weight: 8.9990 chunk 51 optimal weight: 1.9990 chunk 123 optimal weight: 10.0000 overall best weight: 4.5188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 195 ASN A 249 HIS A 295 ASN ** A 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 160 ASN ** G 72 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 425 ASN ** C 97 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2927 r_free = 0.2927 target = 0.039887 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.2683 r_free = 0.2683 target = 0.033547 restraints weight = 173864.180| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 24)----------------| | r_work = 0.2722 r_free = 0.2722 target = 0.034527 restraints weight = 93325.993| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 36)----------------| | r_work = 0.2748 r_free = 0.2748 target = 0.035198 restraints weight = 59973.474| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 28)----------------| | r_work = 0.2765 r_free = 0.2765 target = 0.035634 restraints weight = 43277.108| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.2777 r_free = 0.2777 target = 0.035959 restraints weight = 34346.658| |-----------------------------------------------------------------------------| r_work (final): 0.2778 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8354 moved from start: 0.5723 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.044 22353 Z= 0.179 Angle : 0.682 12.079 30560 Z= 0.335 Chirality : 0.046 0.386 3660 Planarity : 0.004 0.048 3705 Dihedral : 8.003 68.542 4702 Min Nonbonded Distance : 2.468 Molprobity Statistics. All-atom Clashscore : 10.35 Ramachandran Plot: Outliers : 0.12 % Allowed : 4.28 % Favored : 95.60 % 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: 0.70 (0.17), residues: 2547 helix: 1.74 (0.28), residues: 363 sheet: 0.88 (0.20), residues: 722 loop : -0.01 (0.17), residues: 1462 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG F 13 TYR 0.036 0.002 TYR A 217 PHE 0.026 0.002 PHE A 53 TRP 0.038 0.002 TRP A 112 HIS 0.008 0.001 HIS G 72 Details of bonding type rmsd covalent geometry : bond 0.00384 (22232) covalent geometry : angle 0.64746 (30238) SS BOND : bond 0.00299 ( 41) SS BOND : angle 0.93702 ( 82) hydrogen bonds : bond 0.04142 ( 833) hydrogen bonds : angle 2.35931 (10665) link_ALPHA1-2 : bond 0.01004 ( 4) link_ALPHA1-2 : angle 3.18109 ( 12) link_ALPHA1-3 : bond 0.00754 ( 9) link_ALPHA1-3 : angle 2.70120 ( 27) link_ALPHA1-6 : bond 0.00562 ( 6) link_ALPHA1-6 : angle 1.95223 ( 18) link_BETA1-4 : bond 0.00504 ( 30) link_BETA1-4 : angle 2.38151 ( 90) link_NAG-ASN : bond 0.00377 ( 31) link_NAG-ASN : angle 2.43812 ( 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 130 residues out of total 2300 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 130 time to evaluate : 0.820 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: 0.9166 (ptm) cc_final: 0.8629 (ptm) REVERT: A 271 MET cc_start: 0.8613 (mmm) cc_final: 0.8156 (mmt) REVERT: B 530 MET cc_start: 0.8361 (mtm) cc_final: 0.7972 (mtt) REVERT: B 626 MET cc_start: 0.7800 (mtp) cc_final: 0.7409 (mtp) REVERT: B 654 GLU cc_start: 0.8389 (mt-10) cc_final: 0.7823 (tt0) REVERT: H 349 LEU cc_start: 0.9308 (mt) cc_final: 0.9048 (mt) REVERT: H 479 TRP cc_start: 0.8730 (m-10) cc_final: 0.8414 (m-10) REVERT: J 584 GLU cc_start: 0.8409 (tt0) cc_final: 0.7420 (tm-30) REVERT: G 434 MET cc_start: 0.8630 (tpp) cc_final: 0.8279 (mmm) REVERT: I 584 GLU cc_start: 0.9301 (mt-10) cc_final: 0.8917 (tp30) REVERT: I 634 GLU cc_start: 0.8801 (tp30) cc_final: 0.8347 (tp30) REVERT: C 16 GLU cc_start: 0.8268 (pt0) cc_final: 0.7826 (tp30) REVERT: L 33 VAL cc_start: 0.9617 (m) cc_final: 0.9385 (p) REVERT: L 104 LEU cc_start: 0.9048 (tp) cc_final: 0.8776 (tt) REVERT: D 100 MET cc_start: 0.9383 (mpp) cc_final: 0.9009 (mmt) REVERT: E 73 LYS cc_start: 0.9118 (pttt) cc_final: 0.8517 (tppt) REVERT: M 6 PHE cc_start: 0.8372 (p90) cc_final: 0.8106 (p90) REVERT: M 95 ASN cc_start: 0.8726 (m-40) cc_final: 0.8394 (t0) REVERT: F 32 TYR cc_start: 0.8819 (p90) cc_final: 0.8565 (p90) REVERT: F 48 MET cc_start: 0.9063 (mmp) cc_final: 0.8434 (mmt) REVERT: F 52 ASP cc_start: 0.8939 (t0) cc_final: 0.8263 (p0) REVERT: F 72 ASP cc_start: 0.8145 (m-30) cc_final: 0.7671 (m-30) REVERT: F 79 TYR cc_start: 0.8499 (m-10) cc_final: 0.8237 (m-10) REVERT: F 81 GLN cc_start: 0.7324 (tp40) cc_final: 0.6979 (tm-30) REVERT: N 28 ASN cc_start: 0.8968 (p0) cc_final: 0.8286 (p0) REVERT: N 103 LYS cc_start: 0.9055 (tttt) cc_final: 0.8444 (ptpp) REVERT: N 105 ASP cc_start: 0.8832 (p0) cc_final: 0.8356 (t70) outliers start: 0 outliers final: 0 residues processed: 130 average time/residue: 0.1398 time to fit residues: 29.8364 Evaluate side-chains 108 residues out of total 2300 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 108 time to evaluate : 0.792 ------------------------------------------------------------------------------- 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: 10.0000 chunk 149 optimal weight: 9.9990 chunk 243 optimal weight: 6.9990 chunk 133 optimal weight: 3.9990 chunk 226 optimal weight: 4.9990 chunk 234 optimal weight: 8.9990 chunk 179 optimal weight: 20.0000 chunk 0 optimal weight: 10.0000 chunk 67 optimal weight: 0.7980 chunk 5 optimal weight: 8.9990 chunk 227 optimal weight: 9.9990 overall best weight: 5.1588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 195 ASN A 295 ASN ** A 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 72 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 97 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 53 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2915 r_free = 0.2915 target = 0.039627 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.2672 r_free = 0.2672 target = 0.033306 restraints weight = 175323.286| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.2711 r_free = 0.2711 target = 0.034273 restraints weight = 94726.299| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 33)----------------| | r_work = 0.2736 r_free = 0.2736 target = 0.034936 restraints weight = 61096.969| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 28)----------------| | r_work = 0.2753 r_free = 0.2753 target = 0.035363 restraints weight = 44339.406| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 25)----------------| | r_work = 0.2766 r_free = 0.2766 target = 0.035691 restraints weight = 35276.839| |-----------------------------------------------------------------------------| r_work (final): 0.2766 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8373 moved from start: 0.5890 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.042 22353 Z= 0.193 Angle : 0.701 15.440 30560 Z= 0.344 Chirality : 0.047 0.392 3660 Planarity : 0.004 0.051 3705 Dihedral : 7.998 67.311 4702 Min Nonbonded Distance : 2.472 Molprobity Statistics. All-atom Clashscore : 10.49 Ramachandran Plot: Outliers : 0.12 % Allowed : 4.40 % Favored : 95.48 % Rotamer: Outliers : 0.00 % Allowed : 0.43 % Favored : 99.57 % 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: 0.62 (0.17), residues: 2547 helix: 1.64 (0.28), residues: 363 sheet: 0.97 (0.20), residues: 692 loop : -0.13 (0.16), residues: 1492 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.001 ARG F 13 TYR 0.029 0.002 TYR A 217 PHE 0.025 0.002 PHE A 53 TRP 0.042 0.002 TRP A 112 HIS 0.008 0.001 HIS G 72 Details of bonding type rmsd covalent geometry : bond 0.00413 (22232) covalent geometry : angle 0.66806 (30238) SS BOND : bond 0.00311 ( 41) SS BOND : angle 0.95872 ( 82) hydrogen bonds : bond 0.04221 ( 833) hydrogen bonds : angle 2.37359 (10665) link_ALPHA1-2 : bond 0.00967 ( 4) link_ALPHA1-2 : angle 3.31092 ( 12) link_ALPHA1-3 : bond 0.00711 ( 9) link_ALPHA1-3 : angle 2.69135 ( 27) link_ALPHA1-6 : bond 0.00535 ( 6) link_ALPHA1-6 : angle 1.85273 ( 18) link_BETA1-4 : bond 0.00479 ( 30) link_BETA1-4 : angle 2.38014 ( 90) link_NAG-ASN : bond 0.00387 ( 31) link_NAG-ASN : angle 2.43081 ( 93) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 2683.83 seconds wall clock time: 48 minutes 6.29 seconds (2886.29 seconds total)