Starting phenix.real_space_refine on Thu Sep 26 06:09:50 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6th3_10502/09_2024/6th3_10502.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6th3_10502/09_2024/6th3_10502.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.0 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6th3_10502/09_2024/6th3_10502.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6th3_10502/09_2024/6th3_10502.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6th3_10502/09_2024/6th3_10502.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6th3_10502/09_2024/6th3_10502.cif" } resolution = 4.0 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.004 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 450 5.16 5 C 38175 2.51 5 N 10275 2.21 5 O 11700 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 75 residue(s): 0.13s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5461/modules/chem_data/mon_lib" Total number of atoms: 60600 Number of models: 1 Model: "" Number of chains: 75 Chain: "A" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "B" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "C" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "D" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "E" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "F" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "G" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "H" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "I" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "J" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "K" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "L" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "M" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "N" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "O" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "P" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "Q" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "R" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "S" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "T" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "U" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "V" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "W" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "X" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "Y" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "Z" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "0" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "1" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "2" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "3" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "4" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "5" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "6" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "7" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "8" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "9" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "a" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "b" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "c" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "d" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "e" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "f" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "g" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "h" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "i" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "j" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "k" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "l" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "m" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "n" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "o" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "p" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "q" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "r" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "s" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "t" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "u" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "v" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "w" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "x" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "y" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "z" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "AA" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "AB" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "AC" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "AD" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "AE" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "AF" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "AG" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "AH" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "AI" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "AJ" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "AK" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "AL" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "AM" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Time building chain proxies: 25.76, per 1000 atoms: 0.43 Number of scatterers: 60600 At special positions: 0 Unit cell: (171.6, 171.6, 355.68, 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 450 16.00 O 11700 8.00 N 10275 7.00 C 38175 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 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 Time building additional restraints: 10.40 Conformation dependent library (CDL) restraints added in 5.9 seconds 15300 Ramachandran restraints generated. 7650 Oldfield, 0 Emsley, 7650 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 14700 Finding SS restraints... Secondary structure from input PDB file: 225 helices and 150 sheets defined 22.1% alpha, 34.6% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 9.44 Creating SS restraints... Processing helix chain 'A' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU A 47 " --> pdb=" O PRO A 43 " (cutoff:3.500A) Processing helix chain 'A' and resid 82 through 87 Processing helix chain 'A' and resid 88 through 90 No H-bonds generated for 'chain 'A' and resid 88 through 90' Processing helix chain 'B' and resid 42 through 55 removed outlier: 3.525A pdb=" N LEU B 47 " --> pdb=" O PRO B 43 " (cutoff:3.500A) Processing helix chain 'B' and resid 82 through 87 Processing helix chain 'B' and resid 88 through 90 No H-bonds generated for 'chain 'B' and resid 88 through 90' Processing helix chain 'C' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU C 47 " --> pdb=" O PRO C 43 " (cutoff:3.500A) Processing helix chain 'C' and resid 82 through 87 Processing helix chain 'C' and resid 88 through 90 No H-bonds generated for 'chain 'C' and resid 88 through 90' Processing helix chain 'D' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU D 47 " --> pdb=" O PRO D 43 " (cutoff:3.500A) Processing helix chain 'D' and resid 82 through 87 Processing helix chain 'D' and resid 88 through 90 No H-bonds generated for 'chain 'D' and resid 88 through 90' Processing helix chain 'E' and resid 42 through 55 removed outlier: 3.525A pdb=" N LEU E 47 " --> pdb=" O PRO E 43 " (cutoff:3.500A) Processing helix chain 'E' and resid 82 through 87 Processing helix chain 'E' and resid 88 through 90 No H-bonds generated for 'chain 'E' and resid 88 through 90' Processing helix chain 'F' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU F 47 " --> pdb=" O PRO F 43 " (cutoff:3.500A) Processing helix chain 'F' and resid 82 through 87 Processing helix chain 'F' and resid 88 through 90 No H-bonds generated for 'chain 'F' and resid 88 through 90' Processing helix chain 'G' and resid 42 through 55 removed outlier: 3.525A pdb=" N LEU G 47 " --> pdb=" O PRO G 43 " (cutoff:3.500A) Processing helix chain 'G' and resid 82 through 87 Processing helix chain 'G' and resid 88 through 90 No H-bonds generated for 'chain 'G' and resid 88 through 90' Processing helix chain 'H' and resid 42 through 55 removed outlier: 3.525A pdb=" N LEU H 47 " --> pdb=" O PRO H 43 " (cutoff:3.500A) Processing helix chain 'H' and resid 82 through 87 Processing helix chain 'H' and resid 88 through 90 No H-bonds generated for 'chain 'H' and resid 88 through 90' Processing helix chain 'I' and resid 42 through 55 removed outlier: 3.525A pdb=" N LEU I 47 " --> pdb=" O PRO I 43 " (cutoff:3.500A) Processing helix chain 'I' and resid 82 through 87 Processing helix chain 'I' and resid 88 through 90 No H-bonds generated for 'chain 'I' and resid 88 through 90' Processing helix chain 'J' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU J 47 " --> pdb=" O PRO J 43 " (cutoff:3.500A) Processing helix chain 'J' and resid 82 through 87 Processing helix chain 'J' and resid 88 through 90 No H-bonds generated for 'chain 'J' and resid 88 through 90' Processing helix chain 'K' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU K 47 " --> pdb=" O PRO K 43 " (cutoff:3.500A) Processing helix chain 'K' and resid 82 through 87 Processing helix chain 'K' and resid 88 through 90 No H-bonds generated for 'chain 'K' and resid 88 through 90' Processing helix chain 'L' and resid 42 through 55 removed outlier: 3.525A pdb=" N LEU L 47 " --> pdb=" O PRO L 43 " (cutoff:3.500A) Processing helix chain 'L' and resid 82 through 87 Processing helix chain 'L' and resid 88 through 90 No H-bonds generated for 'chain 'L' and resid 88 through 90' Processing helix chain 'M' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU M 47 " --> pdb=" O PRO M 43 " (cutoff:3.500A) Processing helix chain 'M' and resid 82 through 87 Processing helix chain 'M' and resid 88 through 90 No H-bonds generated for 'chain 'M' and resid 88 through 90' Processing helix chain 'N' and resid 42 through 55 removed outlier: 3.525A pdb=" N LEU N 47 " --> pdb=" O PRO N 43 " (cutoff:3.500A) Processing helix chain 'N' and resid 82 through 87 Processing helix chain 'N' and resid 88 through 90 No H-bonds generated for 'chain 'N' and resid 88 through 90' Processing helix chain 'O' and resid 42 through 55 removed outlier: 3.525A pdb=" N LEU O 47 " --> pdb=" O PRO O 43 " (cutoff:3.500A) Processing helix chain 'O' and resid 82 through 87 Processing helix chain 'O' and resid 88 through 90 No H-bonds generated for 'chain 'O' and resid 88 through 90' Processing helix chain 'P' and resid 42 through 55 removed outlier: 3.525A pdb=" N LEU P 47 " --> pdb=" O PRO P 43 " (cutoff:3.500A) Processing helix chain 'P' and resid 82 through 87 Processing helix chain 'P' and resid 88 through 90 No H-bonds generated for 'chain 'P' and resid 88 through 90' Processing helix chain 'Q' and resid 42 through 55 removed outlier: 3.525A pdb=" N LEU Q 47 " --> pdb=" O PRO Q 43 " (cutoff:3.500A) Processing helix chain 'Q' and resid 82 through 87 Processing helix chain 'Q' and resid 88 through 90 No H-bonds generated for 'chain 'Q' and resid 88 through 90' Processing helix chain 'R' and resid 42 through 55 removed outlier: 3.527A pdb=" N LEU R 47 " --> pdb=" O PRO R 43 " (cutoff:3.500A) Processing helix chain 'R' and resid 82 through 87 Processing helix chain 'R' and resid 88 through 90 No H-bonds generated for 'chain 'R' and resid 88 through 90' Processing helix chain 'S' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU S 47 " --> pdb=" O PRO S 43 " (cutoff:3.500A) Processing helix chain 'S' and resid 82 through 87 Processing helix chain 'S' and resid 88 through 90 No H-bonds generated for 'chain 'S' and resid 88 through 90' Processing helix chain 'T' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU T 47 " --> pdb=" O PRO T 43 " (cutoff:3.500A) Processing helix chain 'T' and resid 82 through 87 Processing helix chain 'T' and resid 88 through 90 No H-bonds generated for 'chain 'T' and resid 88 through 90' Processing helix chain 'U' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU U 47 " --> pdb=" O PRO U 43 " (cutoff:3.500A) Processing helix chain 'U' and resid 82 through 87 Processing helix chain 'U' and resid 88 through 90 No H-bonds generated for 'chain 'U' and resid 88 through 90' Processing helix chain 'V' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU V 47 " --> pdb=" O PRO V 43 " (cutoff:3.500A) Processing helix chain 'V' and resid 82 through 87 Processing helix chain 'V' and resid 88 through 90 No H-bonds generated for 'chain 'V' and resid 88 through 90' Processing helix chain 'W' and resid 42 through 55 removed outlier: 3.525A pdb=" N LEU W 47 " --> pdb=" O PRO W 43 " (cutoff:3.500A) Processing helix chain 'W' and resid 82 through 87 Processing helix chain 'W' and resid 88 through 90 No H-bonds generated for 'chain 'W' and resid 88 through 90' Processing helix chain 'X' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU X 47 " --> pdb=" O PRO X 43 " (cutoff:3.500A) Processing helix chain 'X' and resid 82 through 87 Processing helix chain 'X' and resid 88 through 90 No H-bonds generated for 'chain 'X' and resid 88 through 90' Processing helix chain 'Y' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU Y 47 " --> pdb=" O PRO Y 43 " (cutoff:3.500A) Processing helix chain 'Y' and resid 82 through 87 Processing helix chain 'Y' and resid 88 through 90 No H-bonds generated for 'chain 'Y' and resid 88 through 90' Processing helix chain 'Z' and resid 42 through 55 removed outlier: 3.525A pdb=" N LEU Z 47 " --> pdb=" O PRO Z 43 " (cutoff:3.500A) Processing helix chain 'Z' and resid 82 through 87 Processing helix chain 'Z' and resid 88 through 90 No H-bonds generated for 'chain 'Z' and resid 88 through 90' Processing helix chain '0' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU 0 47 " --> pdb=" O PRO 0 43 " (cutoff:3.500A) Processing helix chain '0' and resid 82 through 87 Processing helix chain '0' and resid 88 through 90 No H-bonds generated for 'chain '0' and resid 88 through 90' Processing helix chain '1' and resid 42 through 55 removed outlier: 3.525A pdb=" N LEU 1 47 " --> pdb=" O PRO 1 43 " (cutoff:3.500A) Processing helix chain '1' and resid 82 through 87 Processing helix chain '1' and resid 88 through 90 No H-bonds generated for 'chain '1' and resid 88 through 90' Processing helix chain '2' and resid 42 through 55 removed outlier: 3.525A pdb=" N LEU 2 47 " --> pdb=" O PRO 2 43 " (cutoff:3.500A) Processing helix chain '2' and resid 82 through 87 Processing helix chain '2' and resid 88 through 90 No H-bonds generated for 'chain '2' and resid 88 through 90' Processing helix chain '3' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU 3 47 " --> pdb=" O PRO 3 43 " (cutoff:3.500A) Processing helix chain '3' and resid 82 through 87 Processing helix chain '3' and resid 88 through 90 No H-bonds generated for 'chain '3' and resid 88 through 90' Processing helix chain '4' and resid 42 through 55 removed outlier: 3.525A pdb=" N LEU 4 47 " --> pdb=" O PRO 4 43 " (cutoff:3.500A) Processing helix chain '4' and resid 82 through 87 Processing helix chain '4' and resid 88 through 90 No H-bonds generated for 'chain '4' and resid 88 through 90' Processing helix chain '5' and resid 42 through 55 removed outlier: 3.525A pdb=" N LEU 5 47 " --> pdb=" O PRO 5 43 " (cutoff:3.500A) Processing helix chain '5' and resid 82 through 87 Processing helix chain '5' and resid 88 through 90 No H-bonds generated for 'chain '5' and resid 88 through 90' Processing helix chain '6' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU 6 47 " --> pdb=" O PRO 6 43 " (cutoff:3.500A) Processing helix chain '6' and resid 82 through 87 Processing helix chain '6' and resid 88 through 90 No H-bonds generated for 'chain '6' and resid 88 through 90' Processing helix chain '7' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU 7 47 " --> pdb=" O PRO 7 43 " (cutoff:3.500A) Processing helix chain '7' and resid 82 through 87 Processing helix chain '7' and resid 88 through 90 No H-bonds generated for 'chain '7' and resid 88 through 90' Processing helix chain '8' and resid 42 through 55 removed outlier: 3.525A pdb=" N LEU 8 47 " --> pdb=" O PRO 8 43 " (cutoff:3.500A) Processing helix chain '8' and resid 82 through 87 Processing helix chain '8' and resid 88 through 90 No H-bonds generated for 'chain '8' and resid 88 through 90' Processing helix chain '9' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU 9 47 " --> pdb=" O PRO 9 43 " (cutoff:3.500A) Processing helix chain '9' and resid 82 through 87 Processing helix chain '9' and resid 88 through 90 No H-bonds generated for 'chain '9' and resid 88 through 90' Processing helix chain 'a' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU a 47 " --> pdb=" O PRO a 43 " (cutoff:3.500A) Processing helix chain 'a' and resid 82 through 87 Processing helix chain 'a' and resid 88 through 90 No H-bonds generated for 'chain 'a' and resid 88 through 90' Processing helix chain 'b' and resid 42 through 55 removed outlier: 3.525A pdb=" N LEU b 47 " --> pdb=" O PRO b 43 " (cutoff:3.500A) Processing helix chain 'b' and resid 82 through 87 Processing helix chain 'b' and resid 88 through 90 No H-bonds generated for 'chain 'b' and resid 88 through 90' Processing helix chain 'c' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU c 47 " --> pdb=" O PRO c 43 " (cutoff:3.500A) Processing helix chain 'c' and resid 82 through 87 Processing helix chain 'c' and resid 88 through 90 No H-bonds generated for 'chain 'c' and resid 88 through 90' Processing helix chain 'd' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU d 47 " --> pdb=" O PRO d 43 " (cutoff:3.500A) Processing helix chain 'd' and resid 82 through 87 Processing helix chain 'd' and resid 88 through 90 No H-bonds generated for 'chain 'd' and resid 88 through 90' Processing helix chain 'e' and resid 42 through 55 removed outlier: 3.525A pdb=" N LEU e 47 " --> pdb=" O PRO e 43 " (cutoff:3.500A) Processing helix chain 'e' and resid 82 through 87 Processing helix chain 'e' and resid 88 through 90 No H-bonds generated for 'chain 'e' and resid 88 through 90' Processing helix chain 'f' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU f 47 " --> pdb=" O PRO f 43 " (cutoff:3.500A) Processing helix chain 'f' and resid 82 through 87 Processing helix chain 'f' and resid 88 through 90 No H-bonds generated for 'chain 'f' and resid 88 through 90' Processing helix chain 'g' and resid 42 through 55 removed outlier: 3.525A pdb=" N LEU g 47 " --> pdb=" O PRO g 43 " (cutoff:3.500A) Processing helix chain 'g' and resid 82 through 87 Processing helix chain 'g' and resid 88 through 90 No H-bonds generated for 'chain 'g' and resid 88 through 90' Processing helix chain 'h' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU h 47 " --> pdb=" O PRO h 43 " (cutoff:3.500A) Processing helix chain 'h' and resid 82 through 87 Processing helix chain 'h' and resid 88 through 90 No H-bonds generated for 'chain 'h' and resid 88 through 90' Processing helix chain 'i' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU i 47 " --> pdb=" O PRO i 43 " (cutoff:3.500A) Processing helix chain 'i' and resid 82 through 87 Processing helix chain 'i' and resid 88 through 90 No H-bonds generated for 'chain 'i' and resid 88 through 90' Processing helix chain 'j' and resid 42 through 55 removed outlier: 3.525A pdb=" N LEU j 47 " --> pdb=" O PRO j 43 " (cutoff:3.500A) Processing helix chain 'j' and resid 82 through 87 Processing helix chain 'j' and resid 88 through 90 No H-bonds generated for 'chain 'j' and resid 88 through 90' Processing helix chain 'k' and resid 42 through 55 removed outlier: 3.525A pdb=" N LEU k 47 " --> pdb=" O PRO k 43 " (cutoff:3.500A) Processing helix chain 'k' and resid 82 through 87 Processing helix chain 'k' and resid 88 through 90 No H-bonds generated for 'chain 'k' and resid 88 through 90' Processing helix chain 'l' and resid 42 through 55 removed outlier: 3.527A pdb=" N LEU l 47 " --> pdb=" O PRO l 43 " (cutoff:3.500A) Processing helix chain 'l' and resid 82 through 87 Processing helix chain 'l' and resid 88 through 90 No H-bonds generated for 'chain 'l' and resid 88 through 90' Processing helix chain 'm' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU m 47 " --> pdb=" O PRO m 43 " (cutoff:3.500A) Processing helix chain 'm' and resid 82 through 87 Processing helix chain 'm' and resid 88 through 90 No H-bonds generated for 'chain 'm' and resid 88 through 90' Processing helix chain 'n' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU n 47 " --> pdb=" O PRO n 43 " (cutoff:3.500A) Processing helix chain 'n' and resid 82 through 87 Processing helix chain 'n' and resid 88 through 90 No H-bonds generated for 'chain 'n' and resid 88 through 90' Processing helix chain 'o' and resid 42 through 55 removed outlier: 3.527A pdb=" N LEU o 47 " --> pdb=" O PRO o 43 " (cutoff:3.500A) Processing helix chain 'o' and resid 82 through 87 Processing helix chain 'o' and resid 88 through 90 No H-bonds generated for 'chain 'o' and resid 88 through 90' Processing helix chain 'p' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU p 47 " --> pdb=" O PRO p 43 " (cutoff:3.500A) Processing helix chain 'p' and resid 82 through 87 Processing helix chain 'p' and resid 88 through 90 No H-bonds generated for 'chain 'p' and resid 88 through 90' Processing helix chain 'q' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU q 47 " --> pdb=" O PRO q 43 " (cutoff:3.500A) Processing helix chain 'q' and resid 82 through 87 Processing helix chain 'q' and resid 88 through 90 No H-bonds generated for 'chain 'q' and resid 88 through 90' Processing helix chain 'r' and resid 42 through 55 removed outlier: 3.525A pdb=" N LEU r 47 " --> pdb=" O PRO r 43 " (cutoff:3.500A) Processing helix chain 'r' and resid 82 through 87 Processing helix chain 'r' and resid 88 through 90 No H-bonds generated for 'chain 'r' and resid 88 through 90' Processing helix chain 's' and resid 42 through 55 removed outlier: 3.525A pdb=" N LEU s 47 " --> pdb=" O PRO s 43 " (cutoff:3.500A) Processing helix chain 's' and resid 82 through 87 Processing helix chain 's' and resid 88 through 90 No H-bonds generated for 'chain 's' and resid 88 through 90' Processing helix chain 't' and resid 42 through 55 removed outlier: 3.525A pdb=" N LEU t 47 " --> pdb=" O PRO t 43 " (cutoff:3.500A) Processing helix chain 't' and resid 82 through 87 Processing helix chain 't' and resid 88 through 90 No H-bonds generated for 'chain 't' and resid 88 through 90' Processing helix chain 'u' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU u 47 " --> pdb=" O PRO u 43 " (cutoff:3.500A) Processing helix chain 'u' and resid 82 through 87 Processing helix chain 'u' and resid 88 through 90 No H-bonds generated for 'chain 'u' and resid 88 through 90' Processing helix chain 'v' and resid 42 through 55 removed outlier: 3.525A pdb=" N LEU v 47 " --> pdb=" O PRO v 43 " (cutoff:3.500A) Processing helix chain 'v' and resid 82 through 87 Processing helix chain 'v' and resid 88 through 90 No H-bonds generated for 'chain 'v' and resid 88 through 90' Processing helix chain 'w' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU w 47 " --> pdb=" O PRO w 43 " (cutoff:3.500A) Processing helix chain 'w' and resid 82 through 87 Processing helix chain 'w' and resid 88 through 90 No H-bonds generated for 'chain 'w' and resid 88 through 90' Processing helix chain 'x' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU x 47 " --> pdb=" O PRO x 43 " (cutoff:3.500A) Processing helix chain 'x' and resid 82 through 87 Processing helix chain 'x' and resid 88 through 90 No H-bonds generated for 'chain 'x' and resid 88 through 90' Processing helix chain 'y' and resid 42 through 55 removed outlier: 3.525A pdb=" N LEU y 47 " --> pdb=" O PRO y 43 " (cutoff:3.500A) Processing helix chain 'y' and resid 82 through 87 Processing helix chain 'y' and resid 88 through 90 No H-bonds generated for 'chain 'y' and resid 88 through 90' Processing helix chain 'z' and resid 42 through 55 removed outlier: 3.525A pdb=" N LEU z 47 " --> pdb=" O PRO z 43 " (cutoff:3.500A) Processing helix chain 'z' and resid 82 through 87 Processing helix chain 'z' and resid 88 through 90 No H-bonds generated for 'chain 'z' and resid 88 through 90' Processing helix chain 'AA' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEUAA 47 " --> pdb=" O PROAA 43 " (cutoff:3.500A) Processing helix chain 'AA' and resid 82 through 87 Processing helix chain 'AA' and resid 88 through 90 No H-bonds generated for 'chain 'AA' and resid 88 through 90' Processing helix chain 'AB' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEUAB 47 " --> pdb=" O PROAB 43 " (cutoff:3.500A) Processing helix chain 'AB' and resid 82 through 87 Processing helix chain 'AB' and resid 88 through 90 No H-bonds generated for 'chain 'AB' and resid 88 through 90' Processing helix chain 'AC' and resid 42 through 55 removed outlier: 3.525A pdb=" N LEUAC 47 " --> pdb=" O PROAC 43 " (cutoff:3.500A) Processing helix chain 'AC' and resid 82 through 87 Processing helix chain 'AC' and resid 88 through 90 No H-bonds generated for 'chain 'AC' and resid 88 through 90' Processing helix chain 'AD' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEUAD 47 " --> pdb=" O PROAD 43 " (cutoff:3.500A) Processing helix chain 'AD' and resid 82 through 87 Processing helix chain 'AD' and resid 88 through 90 No H-bonds generated for 'chain 'AD' and resid 88 through 90' Processing helix chain 'AE' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEUAE 47 " --> pdb=" O PROAE 43 " (cutoff:3.500A) Processing helix chain 'AE' and resid 82 through 87 Processing helix chain 'AE' and resid 88 through 90 No H-bonds generated for 'chain 'AE' and resid 88 through 90' Processing helix chain 'AF' and resid 42 through 55 removed outlier: 3.525A pdb=" N LEUAF 47 " --> pdb=" O PROAF 43 " (cutoff:3.500A) Processing helix chain 'AF' and resid 82 through 87 Processing helix chain 'AF' and resid 88 through 90 No H-bonds generated for 'chain 'AF' and resid 88 through 90' Processing helix chain 'AG' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEUAG 47 " --> pdb=" O PROAG 43 " (cutoff:3.500A) Processing helix chain 'AG' and resid 82 through 87 Processing helix chain 'AG' and resid 88 through 90 No H-bonds generated for 'chain 'AG' and resid 88 through 90' Processing helix chain 'AH' and resid 42 through 55 removed outlier: 3.525A pdb=" N LEUAH 47 " --> pdb=" O PROAH 43 " (cutoff:3.500A) Processing helix chain 'AH' and resid 82 through 87 Processing helix chain 'AH' and resid 88 through 90 No H-bonds generated for 'chain 'AH' and resid 88 through 90' Processing helix chain 'AI' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEUAI 47 " --> pdb=" O PROAI 43 " (cutoff:3.500A) Processing helix chain 'AI' and resid 82 through 87 Processing helix chain 'AI' and resid 88 through 90 No H-bonds generated for 'chain 'AI' and resid 88 through 90' Processing helix chain 'AJ' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEUAJ 47 " --> pdb=" O PROAJ 43 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 82 through 87 Processing helix chain 'AJ' and resid 88 through 90 No H-bonds generated for 'chain 'AJ' and resid 88 through 90' Processing helix chain 'AK' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEUAK 47 " --> pdb=" O PROAK 43 " (cutoff:3.500A) Processing helix chain 'AK' and resid 82 through 87 Processing helix chain 'AK' and resid 88 through 90 No H-bonds generated for 'chain 'AK' and resid 88 through 90' Processing helix chain 'AL' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEUAL 47 " --> pdb=" O PROAL 43 " (cutoff:3.500A) Processing helix chain 'AL' and resid 82 through 87 Processing helix chain 'AL' and resid 88 through 90 No H-bonds generated for 'chain 'AL' and resid 88 through 90' Processing helix chain 'AM' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEUAM 47 " --> pdb=" O PROAM 43 " (cutoff:3.500A) Processing helix chain 'AM' and resid 82 through 87 Processing helix chain 'AM' and resid 88 through 90 No H-bonds generated for 'chain 'AM' and resid 88 through 90' Processing sheet with id=1, first strand: chain 'A' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU A 10 " --> pdb=" O ARG A 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE A 20 " --> pdb=" O ALA A 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA A 8 " --> pdb=" O ILE A 20 " (cutoff:3.500A) Processing sheet with id=2, first strand: chain 'A' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU A 10 " --> pdb=" O ARG A 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE A 20 " --> pdb=" O ALA A 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA A 8 " --> pdb=" O ILE A 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THR A 5 " --> pdb=" O PHE A 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE A 97 " --> pdb=" O THR A 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS A 7 " --> pdb=" O ILE A 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE A 99 " --> pdb=" O LYS A 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR A 9 " --> pdb=" O ILE A 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU A 101 " --> pdb=" O TYR A 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU A 11 " --> pdb=" O GLU A 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARG A 96 " --> pdb=" O ARG A 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG A 68 " --> pdb=" O ARG A 96 " (cutoff:3.500A) Processing sheet with id=3, first strand: chain 'B' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU B 10 " --> pdb=" O ARG B 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE B 20 " --> pdb=" O ALA B 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA B 8 " --> pdb=" O ILE B 20 " (cutoff:3.500A) Processing sheet with id=4, first strand: chain 'B' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU B 10 " --> pdb=" O ARG B 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE B 20 " --> pdb=" O ALA B 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA B 8 " --> pdb=" O ILE B 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THR B 5 " --> pdb=" O PHE B 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILE B 97 " --> pdb=" O THR B 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS B 7 " --> pdb=" O ILE B 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILE B 99 " --> pdb=" O LYS B 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR B 9 " --> pdb=" O ILE B 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU B 101 " --> pdb=" O TYR B 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU B 11 " --> pdb=" O GLU B 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG B 96 " --> pdb=" O ARG B 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG B 68 " --> pdb=" O ARG B 96 " (cutoff:3.500A) Processing sheet with id=5, first strand: chain 'C' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU C 10 " --> pdb=" O ARG C 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE C 20 " --> pdb=" O ALA C 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA C 8 " --> pdb=" O ILE C 20 " (cutoff:3.500A) Processing sheet with id=6, first strand: chain 'C' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU C 10 " --> pdb=" O ARG C 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE C 20 " --> pdb=" O ALA C 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA C 8 " --> pdb=" O ILE C 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THR C 5 " --> pdb=" O PHE C 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILE C 97 " --> pdb=" O THR C 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS C 7 " --> pdb=" O ILE C 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE C 99 " --> pdb=" O LYS C 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR C 9 " --> pdb=" O ILE C 99 " (cutoff:3.500A) removed outlier: 8.364A pdb=" N GLU C 101 " --> pdb=" O TYR C 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU C 11 " --> pdb=" O GLU C 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARG C 96 " --> pdb=" O ARG C 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG C 68 " --> pdb=" O ARG C 96 " (cutoff:3.500A) Processing sheet with id=7, first strand: chain 'D' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU D 10 " --> pdb=" O ARG D 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE D 20 " --> pdb=" O ALA D 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA D 8 " --> pdb=" O ILE D 20 " (cutoff:3.500A) Processing sheet with id=8, first strand: chain 'D' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU D 10 " --> pdb=" O ARG D 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE D 20 " --> pdb=" O ALA D 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA D 8 " --> pdb=" O ILE D 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THR D 5 " --> pdb=" O PHE D 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE D 97 " --> pdb=" O THR D 5 " (cutoff:3.500A) removed outlier: 6.113A pdb=" N LYS D 7 " --> pdb=" O ILE D 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE D 99 " --> pdb=" O LYS D 7 " (cutoff:3.500A) removed outlier: 6.772A pdb=" N TYR D 9 " --> pdb=" O ILE D 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU D 101 " --> pdb=" O TYR D 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU D 11 " --> pdb=" O GLU D 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARG D 96 " --> pdb=" O ARG D 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG D 68 " --> pdb=" O ARG D 96 " (cutoff:3.500A) Processing sheet with id=9, first strand: chain 'E' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEU E 10 " --> pdb=" O ARG E 18 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N ILE E 20 " --> pdb=" O ALA E 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA E 8 " --> pdb=" O ILE E 20 " (cutoff:3.500A) Processing sheet with id=10, first strand: chain 'E' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEU E 10 " --> pdb=" O ARG E 18 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N ILE E 20 " --> pdb=" O ALA E 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA E 8 " --> pdb=" O ILE E 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THR E 5 " --> pdb=" O PHE E 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE E 97 " --> pdb=" O THR E 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS E 7 " --> pdb=" O ILE E 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILE E 99 " --> pdb=" O LYS E 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR E 9 " --> pdb=" O ILE E 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU E 101 " --> pdb=" O TYR E 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU E 11 " --> pdb=" O GLU E 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG E 96 " --> pdb=" O ARG E 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG E 68 " --> pdb=" O ARG E 96 " (cutoff:3.500A) Processing sheet with id=11, first strand: chain 'F' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU F 10 " --> pdb=" O ARG F 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE F 20 " --> pdb=" O ALA F 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA F 8 " --> pdb=" O ILE F 20 " (cutoff:3.500A) Processing sheet with id=12, first strand: chain 'F' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU F 10 " --> pdb=" O ARG F 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE F 20 " --> pdb=" O ALA F 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA F 8 " --> pdb=" O ILE F 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THR F 5 " --> pdb=" O PHE F 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE F 97 " --> pdb=" O THR F 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS F 7 " --> pdb=" O ILE F 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE F 99 " --> pdb=" O LYS F 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR F 9 " --> pdb=" O ILE F 99 " (cutoff:3.500A) removed outlier: 8.364A pdb=" N GLU F 101 " --> pdb=" O TYR F 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU F 11 " --> pdb=" O GLU F 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARG F 96 " --> pdb=" O ARG F 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG F 68 " --> pdb=" O ARG F 96 " (cutoff:3.500A) Processing sheet with id=13, first strand: chain 'G' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU G 10 " --> pdb=" O ARG G 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE G 20 " --> pdb=" O ALA G 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA G 8 " --> pdb=" O ILE G 20 " (cutoff:3.500A) Processing sheet with id=14, first strand: chain 'G' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU G 10 " --> pdb=" O ARG G 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE G 20 " --> pdb=" O ALA G 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA G 8 " --> pdb=" O ILE G 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR G 5 " --> pdb=" O PHE G 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE G 97 " --> pdb=" O THR G 5 " (cutoff:3.500A) removed outlier: 6.113A pdb=" N LYS G 7 " --> pdb=" O ILE G 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE G 99 " --> pdb=" O LYS G 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR G 9 " --> pdb=" O ILE G 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU G 101 " --> pdb=" O TYR G 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU G 11 " --> pdb=" O GLU G 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARG G 96 " --> pdb=" O ARG G 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG G 68 " --> pdb=" O ARG G 96 " (cutoff:3.500A) Processing sheet with id=15, first strand: chain 'H' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU H 10 " --> pdb=" O ARG H 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE H 20 " --> pdb=" O ALA H 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA H 8 " --> pdb=" O ILE H 20 " (cutoff:3.500A) Processing sheet with id=16, first strand: chain 'H' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU H 10 " --> pdb=" O ARG H 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE H 20 " --> pdb=" O ALA H 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA H 8 " --> pdb=" O ILE H 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THR H 5 " --> pdb=" O PHE H 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILE H 97 " --> pdb=" O THR H 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS H 7 " --> pdb=" O ILE H 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILE H 99 " --> pdb=" O LYS H 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR H 9 " --> pdb=" O ILE H 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU H 101 " --> pdb=" O TYR H 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU H 11 " --> pdb=" O GLU H 101 " (cutoff:3.500A) removed outlier: 8.005A pdb=" N ARG H 96 " --> pdb=" O ARG H 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG H 68 " --> pdb=" O ARG H 96 " (cutoff:3.500A) Processing sheet with id=17, first strand: chain 'I' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU I 10 " --> pdb=" O ARG I 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE I 20 " --> pdb=" O ALA I 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA I 8 " --> pdb=" O ILE I 20 " (cutoff:3.500A) Processing sheet with id=18, first strand: chain 'I' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU I 10 " --> pdb=" O ARG I 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE I 20 " --> pdb=" O ALA I 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA I 8 " --> pdb=" O ILE I 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THR I 5 " --> pdb=" O PHE I 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE I 97 " --> pdb=" O THR I 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS I 7 " --> pdb=" O ILE I 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE I 99 " --> pdb=" O LYS I 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR I 9 " --> pdb=" O ILE I 99 " (cutoff:3.500A) removed outlier: 8.364A pdb=" N GLU I 101 " --> pdb=" O TYR I 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU I 11 " --> pdb=" O GLU I 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG I 96 " --> pdb=" O ARG I 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG I 68 " --> pdb=" O ARG I 96 " (cutoff:3.500A) Processing sheet with id=19, first strand: chain 'J' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU J 10 " --> pdb=" O ARG J 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE J 20 " --> pdb=" O ALA J 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA J 8 " --> pdb=" O ILE J 20 " (cutoff:3.500A) Processing sheet with id=20, first strand: chain 'J' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU J 10 " --> pdb=" O ARG J 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE J 20 " --> pdb=" O ALA J 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA J 8 " --> pdb=" O ILE J 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THR J 5 " --> pdb=" O PHE J 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE J 97 " --> pdb=" O THR J 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS J 7 " --> pdb=" O ILE J 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE J 99 " --> pdb=" O LYS J 7 " (cutoff:3.500A) removed outlier: 6.772A pdb=" N TYR J 9 " --> pdb=" O ILE J 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU J 101 " --> pdb=" O TYR J 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU J 11 " --> pdb=" O GLU J 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG J 96 " --> pdb=" O ARG J 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG J 68 " --> pdb=" O ARG J 96 " (cutoff:3.500A) Processing sheet with id=21, first strand: chain 'K' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU K 10 " --> pdb=" O ARG K 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE K 20 " --> pdb=" O ALA K 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA K 8 " --> pdb=" O ILE K 20 " (cutoff:3.500A) Processing sheet with id=22, first strand: chain 'K' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU K 10 " --> pdb=" O ARG K 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE K 20 " --> pdb=" O ALA K 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA K 8 " --> pdb=" O ILE K 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THR K 5 " --> pdb=" O PHE K 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE K 97 " --> pdb=" O THR K 5 " (cutoff:3.500A) removed outlier: 6.113A pdb=" N LYS K 7 " --> pdb=" O ILE K 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILE K 99 " --> pdb=" O LYS K 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR K 9 " --> pdb=" O ILE K 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU K 101 " --> pdb=" O TYR K 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU K 11 " --> pdb=" O GLU K 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARG K 96 " --> pdb=" O ARG K 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG K 68 " --> pdb=" O ARG K 96 " (cutoff:3.500A) Processing sheet with id=23, first strand: chain 'L' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU L 10 " --> pdb=" O ARG L 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE L 20 " --> pdb=" O ALA L 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA L 8 " --> pdb=" O ILE L 20 " (cutoff:3.500A) Processing sheet with id=24, first strand: chain 'L' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU L 10 " --> pdb=" O ARG L 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE L 20 " --> pdb=" O ALA L 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA L 8 " --> pdb=" O ILE L 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THR L 5 " --> pdb=" O PHE L 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILE L 97 " --> pdb=" O THR L 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS L 7 " --> pdb=" O ILE L 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE L 99 " --> pdb=" O LYS L 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR L 9 " --> pdb=" O ILE L 99 " (cutoff:3.500A) removed outlier: 8.364A pdb=" N GLU L 101 " --> pdb=" O TYR L 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU L 11 " --> pdb=" O GLU L 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG L 96 " --> pdb=" O ARG L 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG L 68 " --> pdb=" O ARG L 96 " (cutoff:3.500A) Processing sheet with id=25, first strand: chain 'M' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEU M 10 " --> pdb=" O ARG M 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE M 20 " --> pdb=" O ALA M 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA M 8 " --> pdb=" O ILE M 20 " (cutoff:3.500A) Processing sheet with id=26, first strand: chain 'M' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEU M 10 " --> pdb=" O ARG M 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE M 20 " --> pdb=" O ALA M 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA M 8 " --> pdb=" O ILE M 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR M 5 " --> pdb=" O PHE M 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE M 97 " --> pdb=" O THR M 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS M 7 " --> pdb=" O ILE M 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE M 99 " --> pdb=" O LYS M 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR M 9 " --> pdb=" O ILE M 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU M 101 " --> pdb=" O TYR M 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU M 11 " --> pdb=" O GLU M 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARG M 96 " --> pdb=" O ARG M 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG M 68 " --> pdb=" O ARG M 96 " (cutoff:3.500A) Processing sheet with id=27, first strand: chain 'N' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEU N 10 " --> pdb=" O ARG N 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE N 20 " --> pdb=" O ALA N 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA N 8 " --> pdb=" O ILE N 20 " (cutoff:3.500A) Processing sheet with id=28, first strand: chain 'N' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEU N 10 " --> pdb=" O ARG N 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE N 20 " --> pdb=" O ALA N 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA N 8 " --> pdb=" O ILE N 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR N 5 " --> pdb=" O PHE N 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILE N 97 " --> pdb=" O THR N 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS N 7 " --> pdb=" O ILE N 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILE N 99 " --> pdb=" O LYS N 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR N 9 " --> pdb=" O ILE N 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU N 101 " --> pdb=" O TYR N 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU N 11 " --> pdb=" O GLU N 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG N 96 " --> pdb=" O ARG N 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG N 68 " --> pdb=" O ARG N 96 " (cutoff:3.500A) Processing sheet with id=29, first strand: chain 'O' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU O 10 " --> pdb=" O ARG O 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE O 20 " --> pdb=" O ALA O 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA O 8 " --> pdb=" O ILE O 20 " (cutoff:3.500A) Processing sheet with id=30, first strand: chain 'O' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU O 10 " --> pdb=" O ARG O 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE O 20 " --> pdb=" O ALA O 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA O 8 " --> pdb=" O ILE O 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR O 5 " --> pdb=" O PHE O 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILE O 97 " --> pdb=" O THR O 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS O 7 " --> pdb=" O ILE O 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE O 99 " --> pdb=" O LYS O 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR O 9 " --> pdb=" O ILE O 99 " (cutoff:3.500A) removed outlier: 8.364A pdb=" N GLU O 101 " --> pdb=" O TYR O 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU O 11 " --> pdb=" O GLU O 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARG O 96 " --> pdb=" O ARG O 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG O 68 " --> pdb=" O ARG O 96 " (cutoff:3.500A) Processing sheet with id=31, first strand: chain 'P' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU P 10 " --> pdb=" O ARG P 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE P 20 " --> pdb=" O ALA P 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA P 8 " --> pdb=" O ILE P 20 " (cutoff:3.500A) Processing sheet with id=32, first strand: chain 'P' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU P 10 " --> pdb=" O ARG P 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE P 20 " --> pdb=" O ALA P 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA P 8 " --> pdb=" O ILE P 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR P 5 " --> pdb=" O PHE P 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE P 97 " --> pdb=" O THR P 5 " (cutoff:3.500A) removed outlier: 6.113A pdb=" N LYS P 7 " --> pdb=" O ILE P 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE P 99 " --> pdb=" O LYS P 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR P 9 " --> pdb=" O ILE P 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU P 101 " --> pdb=" O TYR P 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU P 11 " --> pdb=" O GLU P 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG P 96 " --> pdb=" O ARG P 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG P 68 " --> pdb=" O ARG P 96 " (cutoff:3.500A) Processing sheet with id=33, first strand: chain 'Q' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU Q 10 " --> pdb=" O ARG Q 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE Q 20 " --> pdb=" O ALA Q 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA Q 8 " --> pdb=" O ILE Q 20 " (cutoff:3.500A) Processing sheet with id=34, first strand: chain 'Q' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU Q 10 " --> pdb=" O ARG Q 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE Q 20 " --> pdb=" O ALA Q 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA Q 8 " --> pdb=" O ILE Q 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THR Q 5 " --> pdb=" O PHE Q 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILE Q 97 " --> pdb=" O THR Q 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS Q 7 " --> pdb=" O ILE Q 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILE Q 99 " --> pdb=" O LYS Q 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR Q 9 " --> pdb=" O ILE Q 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU Q 101 " --> pdb=" O TYR Q 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU Q 11 " --> pdb=" O GLU Q 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG Q 96 " --> pdb=" O ARG Q 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG Q 68 " --> pdb=" O ARG Q 96 " (cutoff:3.500A) Processing sheet with id=35, first strand: chain 'R' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU R 10 " --> pdb=" O ARG R 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE R 20 " --> pdb=" O ALA R 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA R 8 " --> pdb=" O ILE R 20 " (cutoff:3.500A) Processing sheet with id=36, first strand: chain 'R' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU R 10 " --> pdb=" O ARG R 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE R 20 " --> pdb=" O ALA R 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA R 8 " --> pdb=" O ILE R 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THR R 5 " --> pdb=" O PHE R 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILE R 97 " --> pdb=" O THR R 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS R 7 " --> pdb=" O ILE R 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE R 99 " --> pdb=" O LYS R 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR R 9 " --> pdb=" O ILE R 99 " (cutoff:3.500A) removed outlier: 8.364A pdb=" N GLU R 101 " --> pdb=" O TYR R 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU R 11 " --> pdb=" O GLU R 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARG R 96 " --> pdb=" O ARG R 68 " (cutoff:3.500A) removed outlier: 4.833A pdb=" N ARG R 68 " --> pdb=" O ARG R 96 " (cutoff:3.500A) Processing sheet with id=37, first strand: chain 'S' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU S 10 " --> pdb=" O ARG S 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE S 20 " --> pdb=" O ALA S 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA S 8 " --> pdb=" O ILE S 20 " (cutoff:3.500A) Processing sheet with id=38, first strand: chain 'S' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU S 10 " --> pdb=" O ARG S 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE S 20 " --> pdb=" O ALA S 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA S 8 " --> pdb=" O ILE S 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THR S 5 " --> pdb=" O PHE S 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE S 97 " --> pdb=" O THR S 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS S 7 " --> pdb=" O ILE S 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE S 99 " --> pdb=" O LYS S 7 " (cutoff:3.500A) removed outlier: 6.772A pdb=" N TYR S 9 " --> pdb=" O ILE S 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU S 101 " --> pdb=" O TYR S 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU S 11 " --> pdb=" O GLU S 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG S 96 " --> pdb=" O ARG S 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG S 68 " --> pdb=" O ARG S 96 " (cutoff:3.500A) Processing sheet with id=39, first strand: chain 'T' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU T 10 " --> pdb=" O ARG T 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE T 20 " --> pdb=" O ALA T 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA T 8 " --> pdb=" O ILE T 20 " (cutoff:3.500A) Processing sheet with id=40, first strand: chain 'T' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU T 10 " --> pdb=" O ARG T 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE T 20 " --> pdb=" O ALA T 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA T 8 " --> pdb=" O ILE T 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR T 5 " --> pdb=" O PHE T 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE T 97 " --> pdb=" O THR T 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS T 7 " --> pdb=" O ILE T 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILE T 99 " --> pdb=" O LYS T 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR T 9 " --> pdb=" O ILE T 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU T 101 " --> pdb=" O TYR T 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU T 11 " --> pdb=" O GLU T 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG T 96 " --> pdb=" O ARG T 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG T 68 " --> pdb=" O ARG T 96 " (cutoff:3.500A) Processing sheet with id=41, first strand: chain 'U' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU U 10 " --> pdb=" O ARG U 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE U 20 " --> pdb=" O ALA U 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA U 8 " --> pdb=" O ILE U 20 " (cutoff:3.500A) Processing sheet with id=42, first strand: chain 'U' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU U 10 " --> pdb=" O ARG U 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE U 20 " --> pdb=" O ALA U 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA U 8 " --> pdb=" O ILE U 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THR U 5 " --> pdb=" O PHE U 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILE U 97 " --> pdb=" O THR U 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS U 7 " --> pdb=" O ILE U 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE U 99 " --> pdb=" O LYS U 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR U 9 " --> pdb=" O ILE U 99 " (cutoff:3.500A) removed outlier: 8.364A pdb=" N GLU U 101 " --> pdb=" O TYR U 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU U 11 " --> pdb=" O GLU U 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG U 96 " --> pdb=" O ARG U 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG U 68 " --> pdb=" O ARG U 96 " (cutoff:3.500A) Processing sheet with id=43, first strand: chain 'V' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU V 10 " --> pdb=" O ARG V 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE V 20 " --> pdb=" O ALA V 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA V 8 " --> pdb=" O ILE V 20 " (cutoff:3.500A) Processing sheet with id=44, first strand: chain 'V' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU V 10 " --> pdb=" O ARG V 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE V 20 " --> pdb=" O ALA V 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA V 8 " --> pdb=" O ILE V 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR V 5 " --> pdb=" O PHE V 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE V 97 " --> pdb=" O THR V 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS V 7 " --> pdb=" O ILE V 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE V 99 " --> pdb=" O LYS V 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR V 9 " --> pdb=" O ILE V 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU V 101 " --> pdb=" O TYR V 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU V 11 " --> pdb=" O GLU V 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARG V 96 " --> pdb=" O ARG V 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG V 68 " --> pdb=" O ARG V 96 " (cutoff:3.500A) Processing sheet with id=45, first strand: chain 'W' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEU W 10 " --> pdb=" O ARG W 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE W 20 " --> pdb=" O ALA W 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA W 8 " --> pdb=" O ILE W 20 " (cutoff:3.500A) Processing sheet with id=46, first strand: chain 'W' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEU W 10 " --> pdb=" O ARG W 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE W 20 " --> pdb=" O ALA W 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA W 8 " --> pdb=" O ILE W 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THR W 5 " --> pdb=" O PHE W 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE W 97 " --> pdb=" O THR W 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS W 7 " --> pdb=" O ILE W 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE W 99 " --> pdb=" O LYS W 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR W 9 " --> pdb=" O ILE W 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU W 101 " --> pdb=" O TYR W 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU W 11 " --> pdb=" O GLU W 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG W 96 " --> pdb=" O ARG W 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG W 68 " --> pdb=" O ARG W 96 " (cutoff:3.500A) Processing sheet with id=47, first strand: chain 'X' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU X 10 " --> pdb=" O ARG X 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE X 20 " --> pdb=" O ALA X 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA X 8 " --> pdb=" O ILE X 20 " (cutoff:3.500A) Processing sheet with id=48, first strand: chain 'X' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU X 10 " --> pdb=" O ARG X 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE X 20 " --> pdb=" O ALA X 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA X 8 " --> pdb=" O ILE X 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THR X 5 " --> pdb=" O PHE X 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILE X 97 " --> pdb=" O THR X 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS X 7 " --> pdb=" O ILE X 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE X 99 " --> pdb=" O LYS X 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR X 9 " --> pdb=" O ILE X 99 " (cutoff:3.500A) removed outlier: 8.364A pdb=" N GLU X 101 " --> pdb=" O TYR X 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU X 11 " --> pdb=" O GLU X 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARG X 96 " --> pdb=" O ARG X 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG X 68 " --> pdb=" O ARG X 96 " (cutoff:3.500A) Processing sheet with id=49, first strand: chain 'Y' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU Y 10 " --> pdb=" O ARG Y 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE Y 20 " --> pdb=" O ALA Y 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA Y 8 " --> pdb=" O ILE Y 20 " (cutoff:3.500A) Processing sheet with id=50, first strand: chain 'Y' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU Y 10 " --> pdb=" O ARG Y 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE Y 20 " --> pdb=" O ALA Y 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA Y 8 " --> pdb=" O ILE Y 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THR Y 5 " --> pdb=" O PHE Y 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE Y 97 " --> pdb=" O THR Y 5 " (cutoff:3.500A) removed outlier: 6.113A pdb=" N LYS Y 7 " --> pdb=" O ILE Y 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILE Y 99 " --> pdb=" O LYS Y 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR Y 9 " --> pdb=" O ILE Y 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU Y 101 " --> pdb=" O TYR Y 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU Y 11 " --> pdb=" O GLU Y 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG Y 96 " --> pdb=" O ARG Y 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG Y 68 " --> pdb=" O ARG Y 96 " (cutoff:3.500A) Processing sheet with id=51, first strand: chain 'Z' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU Z 10 " --> pdb=" O ARG Z 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE Z 20 " --> pdb=" O ALA Z 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA Z 8 " --> pdb=" O ILE Z 20 " (cutoff:3.500A) Processing sheet with id=52, first strand: chain 'Z' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU Z 10 " --> pdb=" O ARG Z 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE Z 20 " --> pdb=" O ALA Z 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA Z 8 " --> pdb=" O ILE Z 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR Z 5 " --> pdb=" O PHE Z 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILE Z 97 " --> pdb=" O THR Z 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS Z 7 " --> pdb=" O ILE Z 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILE Z 99 " --> pdb=" O LYS Z 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR Z 9 " --> pdb=" O ILE Z 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU Z 101 " --> pdb=" O TYR Z 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU Z 11 " --> pdb=" O GLU Z 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG Z 96 " --> pdb=" O ARG Z 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG Z 68 " --> pdb=" O ARG Z 96 " (cutoff:3.500A) Processing sheet with id=53, first strand: chain '0' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU 0 10 " --> pdb=" O ARG 0 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE 0 20 " --> pdb=" O ALA 0 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA 0 8 " --> pdb=" O ILE 0 20 " (cutoff:3.500A) Processing sheet with id=54, first strand: chain '0' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU 0 10 " --> pdb=" O ARG 0 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE 0 20 " --> pdb=" O ALA 0 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA 0 8 " --> pdb=" O ILE 0 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THR 0 5 " --> pdb=" O PHE 0 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE 0 97 " --> pdb=" O THR 0 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS 0 7 " --> pdb=" O ILE 0 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE 0 99 " --> pdb=" O LYS 0 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR 0 9 " --> pdb=" O ILE 0 99 " (cutoff:3.500A) removed outlier: 8.364A pdb=" N GLU 0 101 " --> pdb=" O TYR 0 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU 0 11 " --> pdb=" O GLU 0 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARG 0 96 " --> pdb=" O ARG 0 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG 0 68 " --> pdb=" O ARG 0 96 " (cutoff:3.500A) Processing sheet with id=55, first strand: chain '1' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU 1 10 " --> pdb=" O ARG 1 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE 1 20 " --> pdb=" O ALA 1 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA 1 8 " --> pdb=" O ILE 1 20 " (cutoff:3.500A) Processing sheet with id=56, first strand: chain '1' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU 1 10 " --> pdb=" O ARG 1 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE 1 20 " --> pdb=" O ALA 1 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA 1 8 " --> pdb=" O ILE 1 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THR 1 5 " --> pdb=" O PHE 1 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILE 1 97 " --> pdb=" O THR 1 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS 1 7 " --> pdb=" O ILE 1 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE 1 99 " --> pdb=" O LYS 1 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR 1 9 " --> pdb=" O ILE 1 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU 1 101 " --> pdb=" O TYR 1 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU 1 11 " --> pdb=" O GLU 1 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARG 1 96 " --> pdb=" O ARG 1 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG 1 68 " --> pdb=" O ARG 1 96 " (cutoff:3.500A) Processing sheet with id=57, first strand: chain '2' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU 2 10 " --> pdb=" O ARG 2 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE 2 20 " --> pdb=" O ALA 2 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA 2 8 " --> pdb=" O ILE 2 20 " (cutoff:3.500A) Processing sheet with id=58, first strand: chain '2' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU 2 10 " --> pdb=" O ARG 2 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE 2 20 " --> pdb=" O ALA 2 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA 2 8 " --> pdb=" O ILE 2 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THR 2 5 " --> pdb=" O PHE 2 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILE 2 97 " --> pdb=" O THR 2 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS 2 7 " --> pdb=" O ILE 2 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILE 2 99 " --> pdb=" O LYS 2 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR 2 9 " --> pdb=" O ILE 2 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU 2 101 " --> pdb=" O TYR 2 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU 2 11 " --> pdb=" O GLU 2 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG 2 96 " --> pdb=" O ARG 2 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG 2 68 " --> pdb=" O ARG 2 96 " (cutoff:3.500A) Processing sheet with id=59, first strand: chain '3' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU 3 10 " --> pdb=" O ARG 3 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE 3 20 " --> pdb=" O ALA 3 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA 3 8 " --> pdb=" O ILE 3 20 " (cutoff:3.500A) Processing sheet with id=60, first strand: chain '3' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU 3 10 " --> pdb=" O ARG 3 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE 3 20 " --> pdb=" O ALA 3 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA 3 8 " --> pdb=" O ILE 3 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THR 3 5 " --> pdb=" O PHE 3 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILE 3 97 " --> pdb=" O THR 3 5 " (cutoff:3.500A) removed outlier: 6.113A pdb=" N LYS 3 7 " --> pdb=" O ILE 3 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE 3 99 " --> pdb=" O LYS 3 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR 3 9 " --> pdb=" O ILE 3 99 " (cutoff:3.500A) removed outlier: 8.364A pdb=" N GLU 3 101 " --> pdb=" O TYR 3 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU 3 11 " --> pdb=" O GLU 3 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARG 3 96 " --> pdb=" O ARG 3 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG 3 68 " --> pdb=" O ARG 3 96 " (cutoff:3.500A) Processing sheet with id=61, first strand: chain '4' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU 4 10 " --> pdb=" O ARG 4 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE 4 20 " --> pdb=" O ALA 4 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA 4 8 " --> pdb=" O ILE 4 20 " (cutoff:3.500A) Processing sheet with id=62, first strand: chain '4' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU 4 10 " --> pdb=" O ARG 4 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE 4 20 " --> pdb=" O ALA 4 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA 4 8 " --> pdb=" O ILE 4 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THR 4 5 " --> pdb=" O PHE 4 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE 4 97 " --> pdb=" O THR 4 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS 4 7 " --> pdb=" O ILE 4 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE 4 99 " --> pdb=" O LYS 4 7 " (cutoff:3.500A) removed outlier: 6.772A pdb=" N TYR 4 9 " --> pdb=" O ILE 4 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU 4 101 " --> pdb=" O TYR 4 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU 4 11 " --> pdb=" O GLU 4 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG 4 96 " --> pdb=" O ARG 4 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG 4 68 " --> pdb=" O ARG 4 96 " (cutoff:3.500A) Processing sheet with id=63, first strand: chain '5' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU 5 10 " --> pdb=" O ARG 5 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE 5 20 " --> pdb=" O ALA 5 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA 5 8 " --> pdb=" O ILE 5 20 " (cutoff:3.500A) Processing sheet with id=64, first strand: chain '5' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU 5 10 " --> pdb=" O ARG 5 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE 5 20 " --> pdb=" O ALA 5 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA 5 8 " --> pdb=" O ILE 5 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THR 5 5 " --> pdb=" O PHE 5 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILE 5 97 " --> pdb=" O THR 5 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS 5 7 " --> pdb=" O ILE 5 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE 5 99 " --> pdb=" O LYS 5 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR 5 9 " --> pdb=" O ILE 5 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU 5 101 " --> pdb=" O TYR 5 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU 5 11 " --> pdb=" O GLU 5 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG 5 96 " --> pdb=" O ARG 5 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG 5 68 " --> pdb=" O ARG 5 96 " (cutoff:3.500A) Processing sheet with id=65, first strand: chain '6' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEU 6 10 " --> pdb=" O ARG 6 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE 6 20 " --> pdb=" O ALA 6 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA 6 8 " --> pdb=" O ILE 6 20 " (cutoff:3.500A) Processing sheet with id=66, first strand: chain '6' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEU 6 10 " --> pdb=" O ARG 6 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE 6 20 " --> pdb=" O ALA 6 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA 6 8 " --> pdb=" O ILE 6 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THR 6 5 " --> pdb=" O PHE 6 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILE 6 97 " --> pdb=" O THR 6 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS 6 7 " --> pdb=" O ILE 6 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE 6 99 " --> pdb=" O LYS 6 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR 6 9 " --> pdb=" O ILE 6 99 " (cutoff:3.500A) removed outlier: 8.364A pdb=" N GLU 6 101 " --> pdb=" O TYR 6 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU 6 11 " --> pdb=" O GLU 6 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARG 6 96 " --> pdb=" O ARG 6 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG 6 68 " --> pdb=" O ARG 6 96 " (cutoff:3.500A) Processing sheet with id=67, first strand: chain '7' and resid 17 through 20 removed outlier: 6.741A pdb=" N LEU 7 10 " --> pdb=" O ARG 7 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE 7 20 " --> pdb=" O ALA 7 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA 7 8 " --> pdb=" O ILE 7 20 " (cutoff:3.500A) Processing sheet with id=68, first strand: chain '7' and resid 17 through 20 removed outlier: 6.741A pdb=" N LEU 7 10 " --> pdb=" O ARG 7 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE 7 20 " --> pdb=" O ALA 7 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA 7 8 " --> pdb=" O ILE 7 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR 7 5 " --> pdb=" O PHE 7 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE 7 97 " --> pdb=" O THR 7 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS 7 7 " --> pdb=" O ILE 7 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE 7 99 " --> pdb=" O LYS 7 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR 7 9 " --> pdb=" O ILE 7 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU 7 101 " --> pdb=" O TYR 7 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU 7 11 " --> pdb=" O GLU 7 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARG 7 96 " --> pdb=" O ARG 7 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG 7 68 " --> pdb=" O ARG 7 96 " (cutoff:3.500A) Processing sheet with id=69, first strand: chain '8' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU 8 10 " --> pdb=" O ARG 8 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE 8 20 " --> pdb=" O ALA 8 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA 8 8 " --> pdb=" O ILE 8 20 " (cutoff:3.500A) Processing sheet with id=70, first strand: chain '8' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU 8 10 " --> pdb=" O ARG 8 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE 8 20 " --> pdb=" O ALA 8 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA 8 8 " --> pdb=" O ILE 8 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR 8 5 " --> pdb=" O PHE 8 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILE 8 97 " --> pdb=" O THR 8 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS 8 7 " --> pdb=" O ILE 8 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE 8 99 " --> pdb=" O LYS 8 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR 8 9 " --> pdb=" O ILE 8 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU 8 101 " --> pdb=" O TYR 8 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU 8 11 " --> pdb=" O GLU 8 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG 8 96 " --> pdb=" O ARG 8 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG 8 68 " --> pdb=" O ARG 8 96 " (cutoff:3.500A) Processing sheet with id=71, first strand: chain '9' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU 9 10 " --> pdb=" O ARG 9 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE 9 20 " --> pdb=" O ALA 9 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA 9 8 " --> pdb=" O ILE 9 20 " (cutoff:3.500A) Processing sheet with id=72, first strand: chain '9' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU 9 10 " --> pdb=" O ARG 9 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE 9 20 " --> pdb=" O ALA 9 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA 9 8 " --> pdb=" O ILE 9 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THR 9 5 " --> pdb=" O PHE 9 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE 9 97 " --> pdb=" O THR 9 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS 9 7 " --> pdb=" O ILE 9 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE 9 99 " --> pdb=" O LYS 9 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR 9 9 " --> pdb=" O ILE 9 99 " (cutoff:3.500A) removed outlier: 8.364A pdb=" N GLU 9 101 " --> pdb=" O TYR 9 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU 9 11 " --> pdb=" O GLU 9 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG 9 96 " --> pdb=" O ARG 9 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG 9 68 " --> pdb=" O ARG 9 96 " (cutoff:3.500A) Processing sheet with id=73, first strand: chain 'a' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU a 10 " --> pdb=" O ARG a 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE a 20 " --> pdb=" O ALA a 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA a 8 " --> pdb=" O ILE a 20 " (cutoff:3.500A) Processing sheet with id=74, first strand: chain 'a' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU a 10 " --> pdb=" O ARG a 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE a 20 " --> pdb=" O ALA a 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA a 8 " --> pdb=" O ILE a 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THR a 5 " --> pdb=" O PHE a 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE a 97 " --> pdb=" O THR a 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS a 7 " --> pdb=" O ILE a 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE a 99 " --> pdb=" O LYS a 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR a 9 " --> pdb=" O ILE a 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU a 101 " --> pdb=" O TYR a 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU a 11 " --> pdb=" O GLU a 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARG a 96 " --> pdb=" O ARG a 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG a 68 " --> pdb=" O ARG a 96 " (cutoff:3.500A) Processing sheet with id=75, first strand: chain 'b' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU b 10 " --> pdb=" O ARG b 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE b 20 " --> pdb=" O ALA b 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA b 8 " --> pdb=" O ILE b 20 " (cutoff:3.500A) Processing sheet with id=76, first strand: chain 'b' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU b 10 " --> pdb=" O ARG b 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE b 20 " --> pdb=" O ALA b 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA b 8 " --> pdb=" O ILE b 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THR b 5 " --> pdb=" O PHE b 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE b 97 " --> pdb=" O THR b 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS b 7 " --> pdb=" O ILE b 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILE b 99 " --> pdb=" O LYS b 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR b 9 " --> pdb=" O ILE b 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU b 101 " --> pdb=" O TYR b 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU b 11 " --> pdb=" O GLU b 101 " (cutoff:3.500A) removed outlier: 8.005A pdb=" N ARG b 96 " --> pdb=" O ARG b 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG b 68 " --> pdb=" O ARG b 96 " (cutoff:3.500A) Processing sheet with id=77, first strand: chain 'c' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEU c 10 " --> pdb=" O ARG c 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE c 20 " --> pdb=" O ALA c 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA c 8 " --> pdb=" O ILE c 20 " (cutoff:3.500A) Processing sheet with id=78, first strand: chain 'c' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEU c 10 " --> pdb=" O ARG c 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE c 20 " --> pdb=" O ALA c 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA c 8 " --> pdb=" O ILE c 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR c 5 " --> pdb=" O PHE c 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE c 97 " --> pdb=" O THR c 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS c 7 " --> pdb=" O ILE c 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE c 99 " --> pdb=" O LYS c 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR c 9 " --> pdb=" O ILE c 99 " (cutoff:3.500A) removed outlier: 8.364A pdb=" N GLU c 101 " --> pdb=" O TYR c 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU c 11 " --> pdb=" O GLU c 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARG c 96 " --> pdb=" O ARG c 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG c 68 " --> pdb=" O ARG c 96 " (cutoff:3.500A) Processing sheet with id=79, first strand: chain 'd' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU d 10 " --> pdb=" O ARG d 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE d 20 " --> pdb=" O ALA d 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA d 8 " --> pdb=" O ILE d 20 " (cutoff:3.500A) Processing sheet with id=80, first strand: chain 'd' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU d 10 " --> pdb=" O ARG d 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE d 20 " --> pdb=" O ALA d 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA d 8 " --> pdb=" O ILE d 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THR d 5 " --> pdb=" O PHE d 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE d 97 " --> pdb=" O THR d 5 " (cutoff:3.500A) removed outlier: 6.113A pdb=" N LYS d 7 " --> pdb=" O ILE d 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE d 99 " --> pdb=" O LYS d 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR d 9 " --> pdb=" O ILE d 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU d 101 " --> pdb=" O TYR d 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU d 11 " --> pdb=" O GLU d 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG d 96 " --> pdb=" O ARG d 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG d 68 " --> pdb=" O ARG d 96 " (cutoff:3.500A) Processing sheet with id=81, first strand: chain 'e' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEU e 10 " --> pdb=" O ARG e 18 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N ILE e 20 " --> pdb=" O ALA e 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA e 8 " --> pdb=" O ILE e 20 " (cutoff:3.500A) Processing sheet with id=82, first strand: chain 'e' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEU e 10 " --> pdb=" O ARG e 18 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N ILE e 20 " --> pdb=" O ALA e 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA e 8 " --> pdb=" O ILE e 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THR e 5 " --> pdb=" O PHE e 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE e 97 " --> pdb=" O THR e 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS e 7 " --> pdb=" O ILE e 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE e 99 " --> pdb=" O LYS e 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR e 9 " --> pdb=" O ILE e 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU e 101 " --> pdb=" O TYR e 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU e 11 " --> pdb=" O GLU e 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG e 96 " --> pdb=" O ARG e 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG e 68 " --> pdb=" O ARG e 96 " (cutoff:3.500A) Processing sheet with id=83, first strand: chain 'f' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU f 10 " --> pdb=" O ARG f 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE f 20 " --> pdb=" O ALA f 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA f 8 " --> pdb=" O ILE f 20 " (cutoff:3.500A) Processing sheet with id=84, first strand: chain 'f' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU f 10 " --> pdb=" O ARG f 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE f 20 " --> pdb=" O ALA f 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA f 8 " --> pdb=" O ILE f 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THR f 5 " --> pdb=" O PHE f 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILE f 97 " --> pdb=" O THR f 5 " (cutoff:3.500A) removed outlier: 6.113A pdb=" N LYS f 7 " --> pdb=" O ILE f 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE f 99 " --> pdb=" O LYS f 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR f 9 " --> pdb=" O ILE f 99 " (cutoff:3.500A) removed outlier: 8.364A pdb=" N GLU f 101 " --> pdb=" O TYR f 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU f 11 " --> pdb=" O GLU f 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG f 96 " --> pdb=" O ARG f 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG f 68 " --> pdb=" O ARG f 96 " (cutoff:3.500A) Processing sheet with id=85, first strand: chain 'g' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU g 10 " --> pdb=" O ARG g 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE g 20 " --> pdb=" O ALA g 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA g 8 " --> pdb=" O ILE g 20 " (cutoff:3.500A) Processing sheet with id=86, first strand: chain 'g' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU g 10 " --> pdb=" O ARG g 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE g 20 " --> pdb=" O ALA g 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA g 8 " --> pdb=" O ILE g 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THR g 5 " --> pdb=" O PHE g 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE g 97 " --> pdb=" O THR g 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS g 7 " --> pdb=" O ILE g 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE g 99 " --> pdb=" O LYS g 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR g 9 " --> pdb=" O ILE g 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU g 101 " --> pdb=" O TYR g 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU g 11 " --> pdb=" O GLU g 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG g 96 " --> pdb=" O ARG g 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG g 68 " --> pdb=" O ARG g 96 " (cutoff:3.500A) Processing sheet with id=87, first strand: chain 'h' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEU h 10 " --> pdb=" O ARG h 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE h 20 " --> pdb=" O ALA h 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA h 8 " --> pdb=" O ILE h 20 " (cutoff:3.500A) Processing sheet with id=88, first strand: chain 'h' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEU h 10 " --> pdb=" O ARG h 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE h 20 " --> pdb=" O ALA h 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA h 8 " --> pdb=" O ILE h 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THR h 5 " --> pdb=" O PHE h 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE h 97 " --> pdb=" O THR h 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS h 7 " --> pdb=" O ILE h 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILE h 99 " --> pdb=" O LYS h 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR h 9 " --> pdb=" O ILE h 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU h 101 " --> pdb=" O TYR h 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU h 11 " --> pdb=" O GLU h 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG h 96 " --> pdb=" O ARG h 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG h 68 " --> pdb=" O ARG h 96 " (cutoff:3.500A) Processing sheet with id=89, first strand: chain 'i' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU i 10 " --> pdb=" O ARG i 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE i 20 " --> pdb=" O ALA i 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA i 8 " --> pdb=" O ILE i 20 " (cutoff:3.500A) Processing sheet with id=90, first strand: chain 'i' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU i 10 " --> pdb=" O ARG i 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE i 20 " --> pdb=" O ALA i 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA i 8 " --> pdb=" O ILE i 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THR i 5 " --> pdb=" O PHE i 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILE i 97 " --> pdb=" O THR i 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS i 7 " --> pdb=" O ILE i 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE i 99 " --> pdb=" O LYS i 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR i 9 " --> pdb=" O ILE i 99 " (cutoff:3.500A) removed outlier: 8.364A pdb=" N GLU i 101 " --> pdb=" O TYR i 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU i 11 " --> pdb=" O GLU i 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG i 96 " --> pdb=" O ARG i 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG i 68 " --> pdb=" O ARG i 96 " (cutoff:3.500A) Processing sheet with id=91, first strand: chain 'j' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU j 10 " --> pdb=" O ARG j 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE j 20 " --> pdb=" O ALA j 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA j 8 " --> pdb=" O ILE j 20 " (cutoff:3.500A) Processing sheet with id=92, first strand: chain 'j' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU j 10 " --> pdb=" O ARG j 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE j 20 " --> pdb=" O ALA j 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA j 8 " --> pdb=" O ILE j 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THR j 5 " --> pdb=" O PHE j 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILE j 97 " --> pdb=" O THR j 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS j 7 " --> pdb=" O ILE j 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE j 99 " --> pdb=" O LYS j 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR j 9 " --> pdb=" O ILE j 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU j 101 " --> pdb=" O TYR j 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU j 11 " --> pdb=" O GLU j 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARG j 96 " --> pdb=" O ARG j 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG j 68 " --> pdb=" O ARG j 96 " (cutoff:3.500A) Processing sheet with id=93, first strand: chain 'k' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU k 10 " --> pdb=" O ARG k 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE k 20 " --> pdb=" O ALA k 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA k 8 " --> pdb=" O ILE k 20 " (cutoff:3.500A) Processing sheet with id=94, first strand: chain 'k' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU k 10 " --> pdb=" O ARG k 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE k 20 " --> pdb=" O ALA k 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA k 8 " --> pdb=" O ILE k 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THR k 5 " --> pdb=" O PHE k 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILE k 97 " --> pdb=" O THR k 5 " (cutoff:3.500A) removed outlier: 6.113A pdb=" N LYS k 7 " --> pdb=" O ILE k 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE k 99 " --> pdb=" O LYS k 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR k 9 " --> pdb=" O ILE k 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU k 101 " --> pdb=" O TYR k 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU k 11 " --> pdb=" O GLU k 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG k 96 " --> pdb=" O ARG k 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG k 68 " --> pdb=" O ARG k 96 " (cutoff:3.500A) Processing sheet with id=95, first strand: chain 'l' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU l 10 " --> pdb=" O ARG l 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE l 20 " --> pdb=" O ALA l 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA l 8 " --> pdb=" O ILE l 20 " (cutoff:3.500A) Processing sheet with id=96, first strand: chain 'l' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU l 10 " --> pdb=" O ARG l 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE l 20 " --> pdb=" O ALA l 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA l 8 " --> pdb=" O ILE l 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR l 5 " --> pdb=" O PHE l 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE l 97 " --> pdb=" O THR l 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS l 7 " --> pdb=" O ILE l 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE l 99 " --> pdb=" O LYS l 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR l 9 " --> pdb=" O ILE l 99 " (cutoff:3.500A) removed outlier: 8.364A pdb=" N GLU l 101 " --> pdb=" O TYR l 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU l 11 " --> pdb=" O GLU l 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG l 96 " --> pdb=" O ARG l 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG l 68 " --> pdb=" O ARG l 96 " (cutoff:3.500A) Processing sheet with id=97, first strand: chain 'm' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU m 10 " --> pdb=" O ARG m 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE m 20 " --> pdb=" O ALA m 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA m 8 " --> pdb=" O ILE m 20 " (cutoff:3.500A) Processing sheet with id=98, first strand: chain 'm' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU m 10 " --> pdb=" O ARG m 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE m 20 " --> pdb=" O ALA m 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA m 8 " --> pdb=" O ILE m 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THR m 5 " --> pdb=" O PHE m 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILE m 97 " --> pdb=" O THR m 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS m 7 " --> pdb=" O ILE m 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE m 99 " --> pdb=" O LYS m 7 " (cutoff:3.500A) removed outlier: 6.772A pdb=" N TYR m 9 " --> pdb=" O ILE m 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU m 101 " --> pdb=" O TYR m 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU m 11 " --> pdb=" O GLU m 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARG m 96 " --> pdb=" O ARG m 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG m 68 " --> pdb=" O ARG m 96 " (cutoff:3.500A) Processing sheet with id=99, first strand: chain 'n' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU n 10 " --> pdb=" O ARG n 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE n 20 " --> pdb=" O ALA n 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA n 8 " --> pdb=" O ILE n 20 " (cutoff:3.500A) Processing sheet with id=100, first strand: chain 'n' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU n 10 " --> pdb=" O ARG n 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE n 20 " --> pdb=" O ALA n 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA n 8 " --> pdb=" O ILE n 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR n 5 " --> pdb=" O PHE n 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE n 97 " --> pdb=" O THR n 5 " (cutoff:3.500A) removed outlier: 6.113A pdb=" N LYS n 7 " --> pdb=" O ILE n 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILE n 99 " --> pdb=" O LYS n 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR n 9 " --> pdb=" O ILE n 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU n 101 " --> pdb=" O TYR n 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU n 11 " --> pdb=" O GLU n 101 " (cutoff:3.500A) removed outlier: 8.005A pdb=" N ARG n 96 " --> pdb=" O ARG n 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG n 68 " --> pdb=" O ARG n 96 " (cutoff:3.500A) Processing sheet with id=101, first strand: chain 'o' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEU o 10 " --> pdb=" O ARG o 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE o 20 " --> pdb=" O ALA o 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA o 8 " --> pdb=" O ILE o 20 " (cutoff:3.500A) Processing sheet with id=102, first strand: chain 'o' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEU o 10 " --> pdb=" O ARG o 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE o 20 " --> pdb=" O ALA o 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA o 8 " --> pdb=" O ILE o 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THR o 5 " --> pdb=" O PHE o 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE o 97 " --> pdb=" O THR o 5 " (cutoff:3.500A) removed outlier: 6.113A pdb=" N LYS o 7 " --> pdb=" O ILE o 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE o 99 " --> pdb=" O LYS o 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR o 9 " --> pdb=" O ILE o 99 " (cutoff:3.500A) removed outlier: 8.364A pdb=" N GLU o 101 " --> pdb=" O TYR o 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU o 11 " --> pdb=" O GLU o 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARG o 96 " --> pdb=" O ARG o 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG o 68 " --> pdb=" O ARG o 96 " (cutoff:3.500A) Processing sheet with id=103, first strand: chain 'p' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU p 10 " --> pdb=" O ARG p 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE p 20 " --> pdb=" O ALA p 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA p 8 " --> pdb=" O ILE p 20 " (cutoff:3.500A) Processing sheet with id=104, first strand: chain 'p' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU p 10 " --> pdb=" O ARG p 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE p 20 " --> pdb=" O ALA p 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA p 8 " --> pdb=" O ILE p 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THR p 5 " --> pdb=" O PHE p 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILE p 97 " --> pdb=" O THR p 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS p 7 " --> pdb=" O ILE p 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILE p 99 " --> pdb=" O LYS p 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR p 9 " --> pdb=" O ILE p 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU p 101 " --> pdb=" O TYR p 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU p 11 " --> pdb=" O GLU p 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG p 96 " --> pdb=" O ARG p 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG p 68 " --> pdb=" O ARG p 96 " (cutoff:3.500A) Processing sheet with id=105, first strand: chain 'q' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEU q 10 " --> pdb=" O ARG q 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE q 20 " --> pdb=" O ALA q 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA q 8 " --> pdb=" O ILE q 20 " (cutoff:3.500A) Processing sheet with id=106, first strand: chain 'q' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEU q 10 " --> pdb=" O ARG q 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE q 20 " --> pdb=" O ALA q 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA q 8 " --> pdb=" O ILE q 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THR q 5 " --> pdb=" O PHE q 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE q 97 " --> pdb=" O THR q 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS q 7 " --> pdb=" O ILE q 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE q 99 " --> pdb=" O LYS q 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR q 9 " --> pdb=" O ILE q 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU q 101 " --> pdb=" O TYR q 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU q 11 " --> pdb=" O GLU q 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG q 96 " --> pdb=" O ARG q 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG q 68 " --> pdb=" O ARG q 96 " (cutoff:3.500A) Processing sheet with id=107, first strand: chain 'r' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU r 10 " --> pdb=" O ARG r 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE r 20 " --> pdb=" O ALA r 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA r 8 " --> pdb=" O ILE r 20 " (cutoff:3.500A) Processing sheet with id=108, first strand: chain 'r' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU r 10 " --> pdb=" O ARG r 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE r 20 " --> pdb=" O ALA r 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA r 8 " --> pdb=" O ILE r 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THR r 5 " --> pdb=" O PHE r 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILE r 97 " --> pdb=" O THR r 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS r 7 " --> pdb=" O ILE r 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE r 99 " --> pdb=" O LYS r 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR r 9 " --> pdb=" O ILE r 99 " (cutoff:3.500A) removed outlier: 8.364A pdb=" N GLU r 101 " --> pdb=" O TYR r 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU r 11 " --> pdb=" O GLU r 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG r 96 " --> pdb=" O ARG r 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG r 68 " --> pdb=" O ARG r 96 " (cutoff:3.500A) Processing sheet with id=109, first strand: chain 's' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU s 10 " --> pdb=" O ARG s 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE s 20 " --> pdb=" O ALA s 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA s 8 " --> pdb=" O ILE s 20 " (cutoff:3.500A) Processing sheet with id=110, first strand: chain 's' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU s 10 " --> pdb=" O ARG s 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE s 20 " --> pdb=" O ALA s 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA s 8 " --> pdb=" O ILE s 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR s 5 " --> pdb=" O PHE s 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILE s 97 " --> pdb=" O THR s 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS s 7 " --> pdb=" O ILE s 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE s 99 " --> pdb=" O LYS s 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR s 9 " --> pdb=" O ILE s 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU s 101 " --> pdb=" O TYR s 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU s 11 " --> pdb=" O GLU s 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARG s 96 " --> pdb=" O ARG s 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG s 68 " --> pdb=" O ARG s 96 " (cutoff:3.500A) Processing sheet with id=111, first strand: chain 't' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU t 10 " --> pdb=" O ARG t 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE t 20 " --> pdb=" O ALA t 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA t 8 " --> pdb=" O ILE t 20 " (cutoff:3.500A) Processing sheet with id=112, first strand: chain 't' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU t 10 " --> pdb=" O ARG t 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE t 20 " --> pdb=" O ALA t 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA t 8 " --> pdb=" O ILE t 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR t 5 " --> pdb=" O PHE t 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILE t 97 " --> pdb=" O THR t 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS t 7 " --> pdb=" O ILE t 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILE t 99 " --> pdb=" O LYS t 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR t 9 " --> pdb=" O ILE t 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU t 101 " --> pdb=" O TYR t 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU t 11 " --> pdb=" O GLU t 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG t 96 " --> pdb=" O ARG t 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG t 68 " --> pdb=" O ARG t 96 " (cutoff:3.500A) Processing sheet with id=113, first strand: chain 'u' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU u 10 " --> pdb=" O ARG u 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE u 20 " --> pdb=" O ALA u 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA u 8 " --> pdb=" O ILE u 20 " (cutoff:3.500A) Processing sheet with id=114, first strand: chain 'u' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU u 10 " --> pdb=" O ARG u 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE u 20 " --> pdb=" O ALA u 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA u 8 " --> pdb=" O ILE u 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR u 5 " --> pdb=" O PHE u 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE u 97 " --> pdb=" O THR u 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS u 7 " --> pdb=" O ILE u 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE u 99 " --> pdb=" O LYS u 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR u 9 " --> pdb=" O ILE u 99 " (cutoff:3.500A) removed outlier: 8.364A pdb=" N GLU u 101 " --> pdb=" O TYR u 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU u 11 " --> pdb=" O GLU u 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG u 96 " --> pdb=" O ARG u 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG u 68 " --> pdb=" O ARG u 96 " (cutoff:3.500A) Processing sheet with id=115, first strand: chain 'v' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU v 10 " --> pdb=" O ARG v 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE v 20 " --> pdb=" O ALA v 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA v 8 " --> pdb=" O ILE v 20 " (cutoff:3.500A) Processing sheet with id=116, first strand: chain 'v' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU v 10 " --> pdb=" O ARG v 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE v 20 " --> pdb=" O ALA v 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA v 8 " --> pdb=" O ILE v 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THR v 5 " --> pdb=" O PHE v 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE v 97 " --> pdb=" O THR v 5 " (cutoff:3.500A) removed outlier: 6.113A pdb=" N LYS v 7 " --> pdb=" O ILE v 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILE v 99 " --> pdb=" O LYS v 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR v 9 " --> pdb=" O ILE v 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU v 101 " --> pdb=" O TYR v 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU v 11 " --> pdb=" O GLU v 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARG v 96 " --> pdb=" O ARG v 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG v 68 " --> pdb=" O ARG v 96 " (cutoff:3.500A) Processing sheet with id=117, first strand: chain 'w' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU w 10 " --> pdb=" O ARG w 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE w 20 " --> pdb=" O ALA w 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA w 8 " --> pdb=" O ILE w 20 " (cutoff:3.500A) Processing sheet with id=118, first strand: chain 'w' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU w 10 " --> pdb=" O ARG w 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE w 20 " --> pdb=" O ALA w 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA w 8 " --> pdb=" O ILE w 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THR w 5 " --> pdb=" O PHE w 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILE w 97 " --> pdb=" O THR w 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS w 7 " --> pdb=" O ILE w 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILE w 99 " --> pdb=" O LYS w 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR w 9 " --> pdb=" O ILE w 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU w 101 " --> pdb=" O TYR w 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU w 11 " --> pdb=" O GLU w 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG w 96 " --> pdb=" O ARG w 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG w 68 " --> pdb=" O ARG w 96 " (cutoff:3.500A) Processing sheet with id=119, first strand: chain 'x' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU x 10 " --> pdb=" O ARG x 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE x 20 " --> pdb=" O ALA x 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA x 8 " --> pdb=" O ILE x 20 " (cutoff:3.500A) Processing sheet with id=120, first strand: chain 'x' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU x 10 " --> pdb=" O ARG x 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE x 20 " --> pdb=" O ALA x 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA x 8 " --> pdb=" O ILE x 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THR x 5 " --> pdb=" O PHE x 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILE x 97 " --> pdb=" O THR x 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS x 7 " --> pdb=" O ILE x 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE x 99 " --> pdb=" O LYS x 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR x 9 " --> pdb=" O ILE x 99 " (cutoff:3.500A) removed outlier: 8.364A pdb=" N GLU x 101 " --> pdb=" O TYR x 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU x 11 " --> pdb=" O GLU x 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG x 96 " --> pdb=" O ARG x 68 " (cutoff:3.500A) removed outlier: 4.833A pdb=" N ARG x 68 " --> pdb=" O ARG x 96 " (cutoff:3.500A) Processing sheet with id=121, first strand: chain 'y' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU y 10 " --> pdb=" O ARG y 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE y 20 " --> pdb=" O ALA y 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA y 8 " --> pdb=" O ILE y 20 " (cutoff:3.500A) Processing sheet with id=122, first strand: chain 'y' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU y 10 " --> pdb=" O ARG y 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE y 20 " --> pdb=" O ALA y 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA y 8 " --> pdb=" O ILE y 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THR y 5 " --> pdb=" O PHE y 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE y 97 " --> pdb=" O THR y 5 " (cutoff:3.500A) removed outlier: 6.113A pdb=" N LYS y 7 " --> pdb=" O ILE y 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILE y 99 " --> pdb=" O LYS y 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR y 9 " --> pdb=" O ILE y 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU y 101 " --> pdb=" O TYR y 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU y 11 " --> pdb=" O GLU y 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARG y 96 " --> pdb=" O ARG y 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG y 68 " --> pdb=" O ARG y 96 " (cutoff:3.500A) Processing sheet with id=123, first strand: chain 'z' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU z 10 " --> pdb=" O ARG z 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE z 20 " --> pdb=" O ALA z 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA z 8 " --> pdb=" O ILE z 20 " (cutoff:3.500A) Processing sheet with id=124, first strand: chain 'z' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU z 10 " --> pdb=" O ARG z 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE z 20 " --> pdb=" O ALA z 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA z 8 " --> pdb=" O ILE z 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THR z 5 " --> pdb=" O PHE z 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILE z 97 " --> pdb=" O THR z 5 " (cutoff:3.500A) removed outlier: 6.113A pdb=" N LYS z 7 " --> pdb=" O ILE z 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILE z 99 " --> pdb=" O LYS z 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR z 9 " --> pdb=" O ILE z 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU z 101 " --> pdb=" O TYR z 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU z 11 " --> pdb=" O GLU z 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG z 96 " --> pdb=" O ARG z 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG z 68 " --> pdb=" O ARG z 96 " (cutoff:3.500A) Processing sheet with id=125, first strand: chain 'AA' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUAA 10 " --> pdb=" O ARGAA 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILEAA 20 " --> pdb=" O ALAAA 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAAA 8 " --> pdb=" O ILEAA 20 " (cutoff:3.500A) Processing sheet with id=126, first strand: chain 'AA' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUAA 10 " --> pdb=" O ARGAA 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILEAA 20 " --> pdb=" O ALAAA 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAAA 8 " --> pdb=" O ILEAA 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THRAA 5 " --> pdb=" O PHEAA 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILEAA 97 " --> pdb=" O THRAA 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSAA 7 " --> pdb=" O ILEAA 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILEAA 99 " --> pdb=" O LYSAA 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRAA 9 " --> pdb=" O ILEAA 99 " (cutoff:3.500A) removed outlier: 8.364A pdb=" N GLUAA 101 " --> pdb=" O TYRAA 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUAA 11 " --> pdb=" O GLUAA 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARGAA 96 " --> pdb=" O ARGAA 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARGAA 68 " --> pdb=" O ARGAA 96 " (cutoff:3.500A) Processing sheet with id=127, first strand: chain 'AB' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEUAB 10 " --> pdb=" O ARGAB 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEAB 20 " --> pdb=" O ALAAB 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAAB 8 " --> pdb=" O ILEAB 20 " (cutoff:3.500A) Processing sheet with id=128, first strand: chain 'AB' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEUAB 10 " --> pdb=" O ARGAB 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEAB 20 " --> pdb=" O ALAAB 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAAB 8 " --> pdb=" O ILEAB 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THRAB 5 " --> pdb=" O PHEAB 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILEAB 97 " --> pdb=" O THRAB 5 " (cutoff:3.500A) removed outlier: 6.113A pdb=" N LYSAB 7 " --> pdb=" O ILEAB 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILEAB 99 " --> pdb=" O LYSAB 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRAB 9 " --> pdb=" O ILEAB 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUAB 101 " --> pdb=" O TYRAB 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUAB 11 " --> pdb=" O GLUAB 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARGAB 96 " --> pdb=" O ARGAB 68 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N ARGAB 68 " --> pdb=" O ARGAB 96 " (cutoff:3.500A) Processing sheet with id=129, first strand: chain 'AC' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEUAC 10 " --> pdb=" O ARGAC 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEAC 20 " --> pdb=" O ALAAC 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALAAC 8 " --> pdb=" O ILEAC 20 " (cutoff:3.500A) Processing sheet with id=130, first strand: chain 'AC' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEUAC 10 " --> pdb=" O ARGAC 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEAC 20 " --> pdb=" O ALAAC 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALAAC 8 " --> pdb=" O ILEAC 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THRAC 5 " --> pdb=" O PHEAC 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILEAC 97 " --> pdb=" O THRAC 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSAC 7 " --> pdb=" O ILEAC 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILEAC 99 " --> pdb=" O LYSAC 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRAC 9 " --> pdb=" O ILEAC 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUAC 101 " --> pdb=" O TYRAC 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUAC 11 " --> pdb=" O GLUAC 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARGAC 96 " --> pdb=" O ARGAC 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGAC 68 " --> pdb=" O ARGAC 96 " (cutoff:3.500A) Processing sheet with id=131, first strand: chain 'AD' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEUAD 10 " --> pdb=" O ARGAD 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEAD 20 " --> pdb=" O ALAAD 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALAAD 8 " --> pdb=" O ILEAD 20 " (cutoff:3.500A) Processing sheet with id=132, first strand: chain 'AD' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEUAD 10 " --> pdb=" O ARGAD 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEAD 20 " --> pdb=" O ALAAD 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALAAD 8 " --> pdb=" O ILEAD 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THRAD 5 " --> pdb=" O PHEAD 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILEAD 97 " --> pdb=" O THRAD 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSAD 7 " --> pdb=" O ILEAD 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILEAD 99 " --> pdb=" O LYSAD 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRAD 9 " --> pdb=" O ILEAD 99 " (cutoff:3.500A) removed outlier: 8.364A pdb=" N GLUAD 101 " --> pdb=" O TYRAD 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUAD 11 " --> pdb=" O GLUAD 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARGAD 96 " --> pdb=" O ARGAD 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARGAD 68 " --> pdb=" O ARGAD 96 " (cutoff:3.500A) Processing sheet with id=133, first strand: chain 'AE' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUAE 10 " --> pdb=" O ARGAE 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEAE 20 " --> pdb=" O ALAAE 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALAAE 8 " --> pdb=" O ILEAE 20 " (cutoff:3.500A) Processing sheet with id=134, first strand: chain 'AE' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUAE 10 " --> pdb=" O ARGAE 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEAE 20 " --> pdb=" O ALAAE 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALAAE 8 " --> pdb=" O ILEAE 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THRAE 5 " --> pdb=" O PHEAE 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILEAE 97 " --> pdb=" O THRAE 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSAE 7 " --> pdb=" O ILEAE 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILEAE 99 " --> pdb=" O LYSAE 7 " (cutoff:3.500A) removed outlier: 6.772A pdb=" N TYRAE 9 " --> pdb=" O ILEAE 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUAE 101 " --> pdb=" O TYRAE 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUAE 11 " --> pdb=" O GLUAE 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARGAE 96 " --> pdb=" O ARGAE 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGAE 68 " --> pdb=" O ARGAE 96 " (cutoff:3.500A) Processing sheet with id=135, first strand: chain 'AF' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUAF 10 " --> pdb=" O ARGAF 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEAF 20 " --> pdb=" O ALAAF 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALAAF 8 " --> pdb=" O ILEAF 20 " (cutoff:3.500A) Processing sheet with id=136, first strand: chain 'AF' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUAF 10 " --> pdb=" O ARGAF 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEAF 20 " --> pdb=" O ALAAF 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALAAF 8 " --> pdb=" O ILEAF 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THRAF 5 " --> pdb=" O PHEAF 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILEAF 97 " --> pdb=" O THRAF 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSAF 7 " --> pdb=" O ILEAF 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILEAF 99 " --> pdb=" O LYSAF 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRAF 9 " --> pdb=" O ILEAF 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUAF 101 " --> pdb=" O TYRAF 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUAF 11 " --> pdb=" O GLUAF 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARGAF 96 " --> pdb=" O ARGAF 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGAF 68 " --> pdb=" O ARGAF 96 " (cutoff:3.500A) Processing sheet with id=137, first strand: chain 'AG' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUAG 10 " --> pdb=" O ARGAG 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEAG 20 " --> pdb=" O ALAAG 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALAAG 8 " --> pdb=" O ILEAG 20 " (cutoff:3.500A) Processing sheet with id=138, first strand: chain 'AG' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUAG 10 " --> pdb=" O ARGAG 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEAG 20 " --> pdb=" O ALAAG 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALAAG 8 " --> pdb=" O ILEAG 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THRAG 5 " --> pdb=" O PHEAG 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILEAG 97 " --> pdb=" O THRAG 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSAG 7 " --> pdb=" O ILEAG 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILEAG 99 " --> pdb=" O LYSAG 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRAG 9 " --> pdb=" O ILEAG 99 " (cutoff:3.500A) removed outlier: 8.364A pdb=" N GLUAG 101 " --> pdb=" O TYRAG 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUAG 11 " --> pdb=" O GLUAG 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARGAG 96 " --> pdb=" O ARGAG 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARGAG 68 " --> pdb=" O ARGAG 96 " (cutoff:3.500A) Processing sheet with id=139, first strand: chain 'AH' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEUAH 10 " --> pdb=" O ARGAH 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILEAH 20 " --> pdb=" O ALAAH 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAAH 8 " --> pdb=" O ILEAH 20 " (cutoff:3.500A) Processing sheet with id=140, first strand: chain 'AH' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEUAH 10 " --> pdb=" O ARGAH 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILEAH 20 " --> pdb=" O ALAAH 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAAH 8 " --> pdb=" O ILEAH 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THRAH 5 " --> pdb=" O PHEAH 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILEAH 97 " --> pdb=" O THRAH 5 " (cutoff:3.500A) removed outlier: 6.113A pdb=" N LYSAH 7 " --> pdb=" O ILEAH 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILEAH 99 " --> pdb=" O LYSAH 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRAH 9 " --> pdb=" O ILEAH 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUAH 101 " --> pdb=" O TYRAH 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUAH 11 " --> pdb=" O GLUAH 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARGAH 96 " --> pdb=" O ARGAH 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARGAH 68 " --> pdb=" O ARGAH 96 " (cutoff:3.500A) Processing sheet with id=141, first strand: chain 'AI' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEUAI 10 " --> pdb=" O ARGAI 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEAI 20 " --> pdb=" O ALAAI 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALAAI 8 " --> pdb=" O ILEAI 20 " (cutoff:3.500A) Processing sheet with id=142, first strand: chain 'AI' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEUAI 10 " --> pdb=" O ARGAI 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEAI 20 " --> pdb=" O ALAAI 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALAAI 8 " --> pdb=" O ILEAI 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THRAI 5 " --> pdb=" O PHEAI 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILEAI 97 " --> pdb=" O THRAI 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSAI 7 " --> pdb=" O ILEAI 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILEAI 99 " --> pdb=" O LYSAI 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRAI 9 " --> pdb=" O ILEAI 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUAI 101 " --> pdb=" O TYRAI 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUAI 11 " --> pdb=" O GLUAI 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARGAI 96 " --> pdb=" O ARGAI 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGAI 68 " --> pdb=" O ARGAI 96 " (cutoff:3.500A) Processing sheet with id=143, first strand: chain 'AJ' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUAJ 10 " --> pdb=" O ARGAJ 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEAJ 20 " --> pdb=" O ALAAJ 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALAAJ 8 " --> pdb=" O ILEAJ 20 " (cutoff:3.500A) Processing sheet with id=144, first strand: chain 'AJ' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUAJ 10 " --> pdb=" O ARGAJ 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEAJ 20 " --> pdb=" O ALAAJ 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALAAJ 8 " --> pdb=" O ILEAJ 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THRAJ 5 " --> pdb=" O PHEAJ 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILEAJ 97 " --> pdb=" O THRAJ 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSAJ 7 " --> pdb=" O ILEAJ 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILEAJ 99 " --> pdb=" O LYSAJ 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRAJ 9 " --> pdb=" O ILEAJ 99 " (cutoff:3.500A) removed outlier: 8.364A pdb=" N GLUAJ 101 " --> pdb=" O TYRAJ 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUAJ 11 " --> pdb=" O GLUAJ 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARGAJ 96 " --> pdb=" O ARGAJ 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARGAJ 68 " --> pdb=" O ARGAJ 96 " (cutoff:3.500A) Processing sheet with id=145, first strand: chain 'AK' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUAK 10 " --> pdb=" O ARGAK 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEAK 20 " --> pdb=" O ALAAK 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALAAK 8 " --> pdb=" O ILEAK 20 " (cutoff:3.500A) Processing sheet with id=146, first strand: chain 'AK' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUAK 10 " --> pdb=" O ARGAK 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEAK 20 " --> pdb=" O ALAAK 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALAAK 8 " --> pdb=" O ILEAK 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THRAK 5 " --> pdb=" O PHEAK 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILEAK 97 " --> pdb=" O THRAK 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSAK 7 " --> pdb=" O ILEAK 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILEAK 99 " --> pdb=" O LYSAK 7 " (cutoff:3.500A) removed outlier: 6.772A pdb=" N TYRAK 9 " --> pdb=" O ILEAK 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUAK 101 " --> pdb=" O TYRAK 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUAK 11 " --> pdb=" O GLUAK 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARGAK 96 " --> pdb=" O ARGAK 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGAK 68 " --> pdb=" O ARGAK 96 " (cutoff:3.500A) Processing sheet with id=147, first strand: chain 'AL' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUAL 10 " --> pdb=" O ARGAL 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEAL 20 " --> pdb=" O ALAAL 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALAAL 8 " --> pdb=" O ILEAL 20 " (cutoff:3.500A) Processing sheet with id=148, first strand: chain 'AL' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUAL 10 " --> pdb=" O ARGAL 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEAL 20 " --> pdb=" O ALAAL 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALAAL 8 " --> pdb=" O ILEAL 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THRAL 5 " --> pdb=" O PHEAL 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILEAL 97 " --> pdb=" O THRAL 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSAL 7 " --> pdb=" O ILEAL 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILEAL 99 " --> pdb=" O LYSAL 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRAL 9 " --> pdb=" O ILEAL 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUAL 101 " --> pdb=" O TYRAL 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUAL 11 " --> pdb=" O GLUAL 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARGAL 96 " --> pdb=" O ARGAL 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGAL 68 " --> pdb=" O ARGAL 96 " (cutoff:3.500A) Processing sheet with id=149, first strand: chain 'AM' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUAM 10 " --> pdb=" O ARGAM 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILEAM 20 " --> pdb=" O ALAAM 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALAAM 8 " --> pdb=" O ILEAM 20 " (cutoff:3.500A) Processing sheet with id=150, first strand: chain 'AM' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUAM 10 " --> pdb=" O ARGAM 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILEAM 20 " --> pdb=" O ALAAM 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALAAM 8 " --> pdb=" O ILEAM 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THRAM 5 " --> pdb=" O PHEAM 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILEAM 97 " --> pdb=" O THRAM 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSAM 7 " --> pdb=" O ILEAM 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILEAM 99 " --> pdb=" O LYSAM 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRAM 9 " --> pdb=" O ILEAM 99 " (cutoff:3.500A) removed outlier: 8.364A pdb=" N GLUAM 101 " --> pdb=" O TYRAM 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUAM 11 " --> pdb=" O GLUAM 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARGAM 96 " --> pdb=" O ARGAM 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARGAM 68 " --> pdb=" O ARGAM 96 " (cutoff:3.500A) 1725 hydrogen bonds defined for protein. 4725 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: 35.18 Time building geometry restraints manager: 12.79 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.34: 20325 1.34 - 1.46: 13277 1.46 - 1.58: 27598 1.58 - 1.70: 0 1.70 - 1.81: 600 Bond restraints: 61800 Sorted by residual: bond pdb=" C SER 6 28 " pdb=" N PRO 6 29 " ideal model delta sigma weight residual 1.332 1.383 -0.051 1.34e-02 5.57e+03 1.45e+01 bond pdb=" C SER q 28 " pdb=" N PRO q 29 " ideal model delta sigma weight residual 1.332 1.383 -0.051 1.34e-02 5.57e+03 1.44e+01 bond pdb=" C SER D 28 " pdb=" N PRO D 29 " ideal model delta sigma weight residual 1.332 1.383 -0.051 1.34e-02 5.57e+03 1.43e+01 bond pdb=" C SER R 28 " pdb=" N PRO R 29 " ideal model delta sigma weight residual 1.332 1.383 -0.051 1.34e-02 5.57e+03 1.43e+01 bond pdb=" C SER L 28 " pdb=" N PRO L 29 " ideal model delta sigma weight residual 1.332 1.383 -0.051 1.34e-02 5.57e+03 1.43e+01 ... (remaining 61795 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.16: 78576 2.16 - 4.33: 4082 4.33 - 6.49: 292 6.49 - 8.65: 75 8.65 - 10.82: 150 Bond angle restraints: 83175 Sorted by residual: angle pdb=" C PRO v 31 " pdb=" N GLU v 32 " pdb=" CA GLU v 32 " ideal model delta sigma weight residual 121.31 126.49 -5.18 1.49e+00 4.50e-01 1.21e+01 angle pdb=" C PROAE 31 " pdb=" N GLUAE 32 " pdb=" CA GLUAE 32 " ideal model delta sigma weight residual 121.31 126.49 -5.18 1.49e+00 4.50e-01 1.21e+01 angle pdb=" C PRO 4 31 " pdb=" N GLU 4 32 " pdb=" CA GLU 4 32 " ideal model delta sigma weight residual 121.31 126.48 -5.17 1.49e+00 4.50e-01 1.20e+01 angle pdb=" C PRO K 31 " pdb=" N GLU K 32 " pdb=" CA GLU K 32 " ideal model delta sigma weight residual 121.31 126.47 -5.16 1.49e+00 4.50e-01 1.20e+01 angle pdb=" C PRO 8 31 " pdb=" N GLU 8 32 " pdb=" CA GLU 8 32 " ideal model delta sigma weight residual 121.31 126.47 -5.16 1.49e+00 4.50e-01 1.20e+01 ... (remaining 83170 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 8.61: 32482 8.61 - 17.21: 3668 17.21 - 25.82: 825 25.82 - 34.43: 825 34.43 - 43.03: 375 Dihedral angle restraints: 38175 sinusoidal: 15450 harmonic: 22725 Sorted by residual: dihedral pdb=" CA GLY j 40 " pdb=" C GLY j 40 " pdb=" N PRO j 41 " pdb=" CA PRO j 41 " ideal model delta harmonic sigma weight residual 180.00 155.45 24.55 0 5.00e+00 4.00e-02 2.41e+01 dihedral pdb=" CA GLY 7 40 " pdb=" C GLY 7 40 " pdb=" N PRO 7 41 " pdb=" CA PRO 7 41 " ideal model delta harmonic sigma weight residual 180.00 155.45 24.55 0 5.00e+00 4.00e-02 2.41e+01 dihedral pdb=" CA GLY X 40 " pdb=" C GLY X 40 " pdb=" N PRO X 41 " pdb=" CA PRO X 41 " ideal model delta harmonic sigma weight residual 180.00 155.45 24.55 0 5.00e+00 4.00e-02 2.41e+01 ... (remaining 38172 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.032: 4648 0.032 - 0.064: 2577 0.064 - 0.096: 1000 0.096 - 0.129: 428 0.129 - 0.161: 122 Chirality restraints: 8775 Sorted by residual: chirality pdb=" CA ILE 8 20 " pdb=" N ILE 8 20 " pdb=" C ILE 8 20 " pdb=" CB ILE 8 20 " both_signs ideal model delta sigma weight residual False 2.43 2.59 -0.16 2.00e-01 2.50e+01 6.45e-01 chirality pdb=" CA ILE h 20 " pdb=" N ILE h 20 " pdb=" C ILE h 20 " pdb=" CB ILE h 20 " both_signs ideal model delta sigma weight residual False 2.43 2.59 -0.16 2.00e-01 2.50e+01 6.43e-01 chirality pdb=" CA ILEAF 20 " pdb=" N ILEAF 20 " pdb=" C ILEAF 20 " pdb=" CB ILEAF 20 " both_signs ideal model delta sigma weight residual False 2.43 2.59 -0.16 2.00e-01 2.50e+01 6.41e-01 ... (remaining 8772 not shown) Planarity restraints: 11100 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C GLY t 40 " -0.051 5.00e-02 4.00e+02 7.76e-02 9.63e+00 pdb=" N PRO t 41 " 0.134 5.00e-02 4.00e+02 pdb=" CA PRO t 41 " -0.041 5.00e-02 4.00e+02 pdb=" CD PRO t 41 " -0.042 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C GLY c 40 " 0.051 5.00e-02 4.00e+02 7.75e-02 9.62e+00 pdb=" N PRO c 41 " -0.134 5.00e-02 4.00e+02 pdb=" CA PRO c 41 " 0.041 5.00e-02 4.00e+02 pdb=" CD PRO c 41 " 0.042 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C GLY 5 40 " -0.051 5.00e-02 4.00e+02 7.75e-02 9.62e+00 pdb=" N PRO 5 41 " 0.134 5.00e-02 4.00e+02 pdb=" CA PRO 5 41 " -0.041 5.00e-02 4.00e+02 pdb=" CD PRO 5 41 " -0.042 5.00e-02 4.00e+02 ... (remaining 11097 not shown) Histogram of nonbonded interaction distances: 2.27 - 2.79: 15228 2.79 - 3.32: 49833 3.32 - 3.85: 93476 3.85 - 4.37: 107672 4.37 - 4.90: 193724 Nonbonded interactions: 459933 Sorted by model distance: nonbonded pdb=" OD2 ASP f 69 " pdb=" NZ LYS i 7 " model vdw 2.268 3.120 nonbonded pdb=" OD2 ASP I 69 " pdb=" NZ LYS L 7 " model vdw 2.269 3.120 nonbonded pdb=" OD2 ASP i 69 " pdb=" NZ LYS l 7 " model vdw 2.269 3.120 nonbonded pdb=" OD2 ASP R 69 " pdb=" NZ LYS U 7 " model vdw 2.269 3.120 nonbonded pdb=" OD2 ASPAA 69 " pdb=" NZ LYSAD 7 " model vdw 2.269 3.120 ... (remaining 459928 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 '0' selection = chain '1' selection = chain '2' selection = chain '3' selection = chain '4' selection = chain '5' selection = chain '6' selection = chain '7' selection = chain '8' selection = chain '9' selection = chain 'A' selection = chain 'AA' selection = chain 'AB' selection = chain 'AC' selection = chain 'AD' selection = chain 'AE' selection = chain 'AF' selection = chain 'AG' selection = chain 'AH' selection = chain 'AI' selection = chain 'AJ' selection = chain 'AK' selection = chain 'AL' selection = chain 'AM' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = chain 'W' selection = chain 'X' selection = chain 'Y' selection = chain 'Z' selection = chain 'a' selection = chain 'b' selection = chain 'c' selection = chain 'd' selection = chain 'e' selection = chain 'f' selection = chain 'g' selection = chain 'h' selection = chain 'i' selection = chain 'j' selection = chain 'k' selection = chain 'l' selection = chain 'm' selection = chain 'n' selection = chain 'o' selection = chain 'p' selection = chain 'q' selection = chain 'r' selection = chain 's' selection = chain 't' selection = chain 'u' selection = chain 'v' selection = chain 'w' selection = chain 'x' selection = chain 'y' selection = chain 'z' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.400 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: 0.090 Extract box with map and model: 1.950 Check model and map are aligned: 0.360 Set scattering table: 0.430 Process input model: 120.170 Find NCS groups from input model: 1.890 Set up NCS constraints: 1.240 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.660 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 130.210 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5572 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.051 61800 Z= 0.435 Angle : 1.097 10.815 83175 Z= 0.602 Chirality : 0.048 0.161 8775 Planarity : 0.009 0.078 11100 Dihedral : 10.465 43.032 23475 Min Nonbonded Distance : 2.268 Molprobity Statistics. All-atom Clashscore : 4.52 Ramachandran Plot: Outliers : 0.00 % Allowed : 16.51 % Favored : 83.49 % Rotamer: Outliers : 0.00 % Allowed : 4.82 % Favored : 95.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -5.42 (0.07), residues: 7650 helix: -4.84 (0.03), residues: 1800 sheet: -3.35 (0.09), residues: 2175 loop : -2.95 (0.09), residues: 3675 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.003 0.002 HIS K 66 PHE 0.032 0.005 PHE f 95 TYR 0.014 0.003 TYR r 67 ARG 0.008 0.001 ARG 2 21 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15300 Ramachandran restraints generated. 7650 Oldfield, 0 Emsley, 7650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15300 Ramachandran restraints generated. 7650 Oldfield, 0 Emsley, 7650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2621 residues out of total 6225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2621 time to evaluate : 4.996 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 25 PHE cc_start: 0.7412 (t80) cc_final: 0.7022 (t80) REVERT: A 45 GLU cc_start: 0.8160 (tt0) cc_final: 0.7455 (tp30) REVERT: D 25 PHE cc_start: 0.7070 (t80) cc_final: 0.6856 (t80) REVERT: G 25 PHE cc_start: 0.7150 (t80) cc_final: 0.6900 (t80) REVERT: G 45 GLU cc_start: 0.8029 (tt0) cc_final: 0.7508 (tp30) REVERT: J 15 ASP cc_start: 0.7128 (m-30) cc_final: 0.6918 (m-30) REVERT: J 25 PHE cc_start: 0.7159 (t80) cc_final: 0.6739 (t80) REVERT: J 45 GLU cc_start: 0.8032 (tt0) cc_final: 0.7384 (tp30) REVERT: M 25 PHE cc_start: 0.7252 (t80) cc_final: 0.7009 (t80) REVERT: M 45 GLU cc_start: 0.8023 (tt0) cc_final: 0.7496 (tp30) REVERT: P 15 ASP cc_start: 0.7168 (m-30) cc_final: 0.6780 (m-30) REVERT: P 25 PHE cc_start: 0.7095 (t80) cc_final: 0.6798 (t80) REVERT: P 45 GLU cc_start: 0.8151 (tt0) cc_final: 0.7414 (tp30) REVERT: S 25 PHE cc_start: 0.7224 (t80) cc_final: 0.6867 (t80) REVERT: S 45 GLU cc_start: 0.8173 (tt0) cc_final: 0.7422 (tp30) REVERT: V 25 PHE cc_start: 0.7322 (t80) cc_final: 0.7035 (t80) REVERT: V 45 GLU cc_start: 0.8089 (tt0) cc_final: 0.7474 (tp30) REVERT: W 66 HIS cc_start: 0.6435 (m90) cc_final: 0.5866 (m-70) REVERT: Y 25 PHE cc_start: 0.7478 (t80) cc_final: 0.7090 (t80) REVERT: Y 45 GLU cc_start: 0.8079 (tt0) cc_final: 0.7354 (tp30) REVERT: Z 43 PRO cc_start: 0.4316 (Cg_endo) cc_final: 0.1990 (Cg_exo) REVERT: 1 25 PHE cc_start: 0.7340 (t80) cc_final: 0.7039 (t80) REVERT: 1 45 GLU cc_start: 0.8184 (tt0) cc_final: 0.7498 (tp30) REVERT: 2 6 VAL cc_start: 0.7790 (t) cc_final: 0.7551 (t) REVERT: 4 15 ASP cc_start: 0.7275 (m-30) cc_final: 0.7051 (m-30) REVERT: 4 25 PHE cc_start: 0.7434 (t80) cc_final: 0.7041 (t80) REVERT: 4 45 GLU cc_start: 0.8218 (tt0) cc_final: 0.7405 (tp30) REVERT: 7 25 PHE cc_start: 0.7559 (t80) cc_final: 0.7170 (t80) REVERT: 7 45 GLU cc_start: 0.8195 (tt0) cc_final: 0.7460 (tp30) REVERT: a 25 PHE cc_start: 0.7483 (t80) cc_final: 0.7131 (t80) REVERT: a 45 GLU cc_start: 0.8287 (tt0) cc_final: 0.7575 (tp30) REVERT: b 6 VAL cc_start: 0.7708 (t) cc_final: 0.7407 (t) REVERT: b 43 PRO cc_start: 0.4991 (Cg_endo) cc_final: 0.3650 (Cg_exo) REVERT: d 25 PHE cc_start: 0.7127 (t80) cc_final: 0.6917 (t80) REVERT: d 45 GLU cc_start: 0.8224 (tt0) cc_final: 0.7688 (tp30) REVERT: g 15 ASP cc_start: 0.7411 (m-30) cc_final: 0.7140 (m-30) REVERT: g 25 PHE cc_start: 0.7493 (t80) cc_final: 0.6923 (t80) REVERT: g 45 GLU cc_start: 0.8248 (tt0) cc_final: 0.7600 (tp30) REVERT: j 25 PHE cc_start: 0.7462 (t80) cc_final: 0.6898 (t80) REVERT: j 45 GLU cc_start: 0.8198 (tt0) cc_final: 0.7519 (tp30) REVERT: m 25 PHE cc_start: 0.7352 (t80) cc_final: 0.6956 (t80) REVERT: m 45 GLU cc_start: 0.8222 (tt0) cc_final: 0.7599 (tp30) REVERT: n 43 PRO cc_start: 0.5240 (Cg_endo) cc_final: 0.3905 (Cg_exo) REVERT: p 25 PHE cc_start: 0.7690 (t80) cc_final: 0.7265 (t80) REVERT: p 45 GLU cc_start: 0.8319 (tt0) cc_final: 0.7597 (tp30) REVERT: q 43 PRO cc_start: 0.5340 (Cg_endo) cc_final: 0.3886 (Cg_exo) REVERT: s 25 PHE cc_start: 0.7457 (t80) cc_final: 0.7023 (t80) REVERT: s 45 GLU cc_start: 0.8231 (tt0) cc_final: 0.7695 (tp30) REVERT: v 25 PHE cc_start: 0.7555 (t80) cc_final: 0.6997 (t80) REVERT: v 45 GLU cc_start: 0.8195 (tt0) cc_final: 0.7614 (tp30) REVERT: w 43 PRO cc_start: 0.5159 (Cg_endo) cc_final: 0.2890 (Cg_exo) REVERT: y 25 PHE cc_start: 0.7475 (t80) cc_final: 0.6911 (t80) REVERT: y 45 GLU cc_start: 0.8190 (tt0) cc_final: 0.7549 (tp30) REVERT: z 43 PRO cc_start: 0.5363 (Cg_endo) cc_final: 0.3793 (Cg_exo) REVERT: z 71 ASP cc_start: 0.7468 (m-30) cc_final: 0.7260 (m-30) REVERT: AB 45 GLU cc_start: 0.8355 (tt0) cc_final: 0.7731 (tp30) REVERT: AC 43 PRO cc_start: 0.5180 (Cg_endo) cc_final: 0.3247 (Cg_exo) REVERT: AC 71 ASP cc_start: 0.7641 (m-30) cc_final: 0.7344 (m-30) REVERT: AF 43 PRO cc_start: 0.5128 (Cg_endo) cc_final: 0.3679 (Cg_exo) REVERT: AF 71 ASP cc_start: 0.7551 (m-30) cc_final: 0.7301 (m-30) REVERT: AL 43 PRO cc_start: 0.5136 (Cg_endo) cc_final: 0.3459 (Cg_exo) outliers start: 0 outliers final: 0 residues processed: 2621 average time/residue: 0.6427 time to fit residues: 2708.1275 Evaluate side-chains 1515 residues out of total 6225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1515 time to evaluate : 5.015 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 750 random chunks: chunk 633 optimal weight: 0.0270 chunk 568 optimal weight: 5.9990 chunk 315 optimal weight: 8.9990 chunk 194 optimal weight: 7.9990 chunk 383 optimal weight: 30.0000 chunk 303 optimal weight: 2.9990 chunk 587 optimal weight: 3.9990 chunk 227 optimal weight: 6.9990 chunk 357 optimal weight: 5.9990 chunk 437 optimal weight: 4.9990 chunk 681 optimal weight: 50.0000 overall best weight: 3.6046 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 66 HIS ** B 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 66 HIS F 66 HIS G 66 HIS J 66 HIS M 66 HIS P 66 HIS ** S 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 66 HIS V 66 HIS X 64 GLN Y 66 HIS 1 66 HIS 3 64 GLN 4 66 HIS ** 5 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 7 66 HIS ** 8 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 66 HIS c 64 GLN d 66 HIS f 64 GLN g 66 HIS i 64 GLN j 66 HIS l 64 GLN m 66 HIS o 64 GLN p 66 HIS s 66 HIS v 66 HIS Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6514 moved from start: 0.5927 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.109 61800 Z= 0.315 Angle : 0.842 8.951 83175 Z= 0.432 Chirality : 0.047 0.196 8775 Planarity : 0.009 0.082 11100 Dihedral : 6.179 24.138 8625 Min Nonbonded Distance : 2.490 Molprobity Statistics. All-atom Clashscore : 7.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 15.29 % Favored : 84.71 % Rotamer: Outliers : 4.19 % Allowed : 16.53 % Favored : 79.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.12 (0.09), residues: 7650 helix: -3.44 (0.07), residues: 1800 sheet: -2.46 (0.11), residues: 2250 loop : -2.41 (0.10), residues: 3600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.011 0.004 HIS Q 66 PHE 0.036 0.003 PHE k 95 TYR 0.016 0.002 TYR H 9 ARG 0.011 0.001 ARG I 59 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15300 Ramachandran restraints generated. 7650 Oldfield, 0 Emsley, 7650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15300 Ramachandran restraints generated. 7650 Oldfield, 0 Emsley, 7650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2053 residues out of total 6225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 261 poor density : 1792 time to evaluate : 5.012 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: A 25 PHE cc_start: 0.7975 (t80) cc_final: 0.7521 (t80) REVERT: A 45 GLU cc_start: 0.8528 (tt0) cc_final: 0.7823 (tp30) REVERT: B 14 GLU cc_start: 0.6219 (pm20) cc_final: 0.5530 (pt0) REVERT: B 102 LYS cc_start: 0.7317 (mttt) cc_final: 0.6736 (ptmm) REVERT: D 25 PHE cc_start: 0.7740 (t80) cc_final: 0.7401 (t80) REVERT: F 55 PHE cc_start: 0.6825 (OUTLIER) cc_final: 0.6357 (m-10) REVERT: G 25 PHE cc_start: 0.7790 (t80) cc_final: 0.7498 (t80) REVERT: G 45 GLU cc_start: 0.8562 (tt0) cc_final: 0.7580 (tp30) REVERT: J 25 PHE cc_start: 0.7638 (t80) cc_final: 0.7412 (t80) REVERT: J 45 GLU cc_start: 0.8413 (tt0) cc_final: 0.7521 (tp30) REVERT: K 94 ILE cc_start: 0.8248 (mt) cc_final: 0.7995 (mt) REVERT: M 11 LEU cc_start: 0.9285 (OUTLIER) cc_final: 0.9070 (mm) REVERT: M 25 PHE cc_start: 0.7706 (t80) cc_final: 0.7322 (t80) REVERT: M 45 GLU cc_start: 0.8459 (tt0) cc_final: 0.7672 (tp30) REVERT: N 14 GLU cc_start: 0.6431 (pm20) cc_final: 0.5551 (pt0) REVERT: P 25 PHE cc_start: 0.8003 (t80) cc_final: 0.7592 (t80) REVERT: P 45 GLU cc_start: 0.8472 (tt0) cc_final: 0.7576 (tp30) REVERT: Q 14 GLU cc_start: 0.6242 (pm20) cc_final: 0.5609 (pt0) REVERT: R 21 ARG cc_start: 0.7844 (tpp-160) cc_final: 0.7606 (mpt180) REVERT: S 45 GLU cc_start: 0.8548 (tt0) cc_final: 0.7767 (tp30) REVERT: T 14 GLU cc_start: 0.6657 (pm20) cc_final: 0.5933 (pt0) REVERT: T 25 PHE cc_start: 0.6486 (t80) cc_final: 0.6181 (t80) REVERT: V 25 PHE cc_start: 0.7794 (t80) cc_final: 0.7473 (t80) REVERT: V 45 GLU cc_start: 0.8605 (tt0) cc_final: 0.7666 (tp30) REVERT: V 89 TYR cc_start: 0.8026 (m-10) cc_final: 0.7801 (m-10) REVERT: W 14 GLU cc_start: 0.6489 (pm20) cc_final: 0.5600 (pt0) REVERT: X 19 GLU cc_start: 0.7223 (pt0) cc_final: 0.6817 (pt0) REVERT: X 21 ARG cc_start: 0.7944 (tpp-160) cc_final: 0.7730 (mpt180) REVERT: Y 25 PHE cc_start: 0.7647 (t80) cc_final: 0.7303 (t80) REVERT: Y 45 GLU cc_start: 0.8470 (tt0) cc_final: 0.7773 (tp30) REVERT: Y 91 LYS cc_start: 0.9034 (OUTLIER) cc_final: 0.8671 (mmmt) REVERT: Z 14 GLU cc_start: 0.6468 (pm20) cc_final: 0.5771 (pt0) REVERT: Z 23 PHE cc_start: 0.7009 (p90) cc_final: 0.6699 (p90) REVERT: Z 25 PHE cc_start: 0.6779 (t80) cc_final: 0.5719 (t80) REVERT: 1 45 GLU cc_start: 0.8540 (tt0) cc_final: 0.7623 (tp30) REVERT: 2 14 GLU cc_start: 0.6886 (pm20) cc_final: 0.5717 (pt0) REVERT: 2 25 PHE cc_start: 0.6761 (t80) cc_final: 0.6251 (t80) REVERT: 2 94 ILE cc_start: 0.8403 (mt) cc_final: 0.8180 (mt) REVERT: 3 19 GLU cc_start: 0.7062 (pt0) cc_final: 0.6776 (pt0) REVERT: 3 55 PHE cc_start: 0.7403 (m-10) cc_final: 0.7086 (m-80) REVERT: 3 93 ASP cc_start: 0.7630 (m-30) cc_final: 0.7379 (m-30) REVERT: 4 25 PHE cc_start: 0.7804 (t80) cc_final: 0.7439 (t80) REVERT: 4 45 GLU cc_start: 0.8578 (tt0) cc_final: 0.7719 (tp30) REVERT: 4 70 GLU cc_start: 0.7878 (mp0) cc_final: 0.7646 (pm20) REVERT: 4 73 ASP cc_start: 0.8647 (m-30) cc_final: 0.8388 (m-30) REVERT: 5 14 GLU cc_start: 0.6524 (pm20) cc_final: 0.5669 (pt0) REVERT: 5 25 PHE cc_start: 0.6572 (t80) cc_final: 0.6105 (t80) REVERT: 6 59 ARG cc_start: 0.6735 (ppt170) cc_final: 0.6507 (ptp-170) REVERT: 6 80 ASP cc_start: 0.7865 (p0) cc_final: 0.7522 (p0) REVERT: 7 25 PHE cc_start: 0.7839 (t80) cc_final: 0.7557 (t80) REVERT: 7 45 GLU cc_start: 0.8496 (tt0) cc_final: 0.7837 (tp30) REVERT: 8 14 GLU cc_start: 0.6401 (pm20) cc_final: 0.5896 (pt0) REVERT: 8 25 PHE cc_start: 0.6440 (t80) cc_final: 0.5883 (t80) REVERT: 9 103 LYS cc_start: 0.7025 (mmmm) cc_final: 0.6800 (mmtm) REVERT: a 4 LEU cc_start: 0.8407 (OUTLIER) cc_final: 0.8193 (mm) REVERT: a 45 GLU cc_start: 0.8618 (tt0) cc_final: 0.7669 (tp30) REVERT: a 89 TYR cc_start: 0.8205 (m-10) cc_final: 0.8002 (m-10) REVERT: b 14 GLU cc_start: 0.5968 (pm20) cc_final: 0.5369 (pt0) REVERT: b 25 PHE cc_start: 0.6769 (t80) cc_final: 0.5903 (t80) REVERT: c 9 TYR cc_start: 0.8841 (m-80) cc_final: 0.8620 (m-10) REVERT: c 80 ASP cc_start: 0.7452 (p0) cc_final: 0.7215 (p0) REVERT: d 25 PHE cc_start: 0.7789 (t80) cc_final: 0.7419 (t80) REVERT: d 45 GLU cc_start: 0.8533 (tt0) cc_final: 0.7714 (tp30) REVERT: d 94 ILE cc_start: 0.9121 (mp) cc_final: 0.8844 (mt) REVERT: e 14 GLU cc_start: 0.6488 (pm20) cc_final: 0.5771 (pt0) REVERT: e 25 PHE cc_start: 0.6533 (t80) cc_final: 0.5775 (t80) REVERT: f 80 ASP cc_start: 0.7815 (p0) cc_final: 0.7593 (p0) REVERT: g 25 PHE cc_start: 0.7892 (t80) cc_final: 0.7475 (t80) REVERT: g 45 GLU cc_start: 0.8586 (tt0) cc_final: 0.7723 (tp30) REVERT: g 73 ASP cc_start: 0.8708 (m-30) cc_final: 0.8471 (m-30) REVERT: h 14 GLU cc_start: 0.6345 (pm20) cc_final: 0.5677 (pt0) REVERT: h 25 PHE cc_start: 0.6581 (t80) cc_final: 0.5760 (t80) REVERT: i 80 ASP cc_start: 0.7723 (p0) cc_final: 0.7372 (p0) REVERT: j 25 PHE cc_start: 0.7899 (t80) cc_final: 0.7614 (t80) REVERT: j 45 GLU cc_start: 0.8596 (tt0) cc_final: 0.7982 (tp30) REVERT: j 85 MET cc_start: 0.8715 (tpp) cc_final: 0.8514 (tpp) REVERT: k 14 GLU cc_start: 0.7019 (pm20) cc_final: 0.6276 (pt0) REVERT: k 91 LYS cc_start: 0.8435 (tppt) cc_final: 0.8036 (tmmt) REVERT: m 45 GLU cc_start: 0.8645 (tt0) cc_final: 0.7782 (tp30) REVERT: m 94 ILE cc_start: 0.9162 (mp) cc_final: 0.8865 (mt) REVERT: n 14 GLU cc_start: 0.6141 (pm20) cc_final: 0.5610 (pt0) REVERT: n 25 PHE cc_start: 0.6987 (t80) cc_final: 0.6101 (t80) REVERT: n 88 SER cc_start: 0.7900 (OUTLIER) cc_final: 0.7624 (t) REVERT: p 45 GLU cc_start: 0.8622 (tt0) cc_final: 0.7783 (tp30) REVERT: q 14 GLU cc_start: 0.6235 (pm20) cc_final: 0.5728 (pt0) REVERT: q 25 PHE cc_start: 0.6713 (t80) cc_final: 0.5902 (t80) REVERT: r 55 PHE cc_start: 0.7973 (OUTLIER) cc_final: 0.7515 (m-80) REVERT: s 25 PHE cc_start: 0.8066 (t80) cc_final: 0.7707 (t80) REVERT: s 45 GLU cc_start: 0.8619 (tt0) cc_final: 0.7767 (tp30) REVERT: t 14 GLU cc_start: 0.6026 (pm20) cc_final: 0.5720 (pt0) REVERT: t 88 SER cc_start: 0.7998 (OUTLIER) cc_final: 0.7784 (t) REVERT: t 94 ILE cc_start: 0.8395 (mt) cc_final: 0.8094 (mt) REVERT: v 25 PHE cc_start: 0.8084 (t80) cc_final: 0.7404 (t80) REVERT: v 45 GLU cc_start: 0.8599 (tt0) cc_final: 0.7727 (tp30) REVERT: w 14 GLU cc_start: 0.6453 (pm20) cc_final: 0.5656 (pt0) REVERT: w 25 PHE cc_start: 0.6595 (t80) cc_final: 0.6298 (t80) REVERT: y 11 LEU cc_start: 0.9319 (OUTLIER) cc_final: 0.9028 (mm) REVERT: y 25 PHE cc_start: 0.7940 (t80) cc_final: 0.7466 (t80) REVERT: y 45 GLU cc_start: 0.8594 (tt0) cc_final: 0.7851 (tp30) REVERT: y 95 PHE cc_start: 0.8647 (t80) cc_final: 0.8439 (t80) REVERT: z 14 GLU cc_start: 0.6346 (pm20) cc_final: 0.5977 (pt0) REVERT: AB 45 GLU cc_start: 0.8559 (tt0) cc_final: 0.8101 (tm-30) REVERT: AC 14 GLU cc_start: 0.6585 (pm20) cc_final: 0.5756 (pt0) REVERT: AC 102 LYS cc_start: 0.6818 (mttt) cc_final: 0.6554 (ptmm) REVERT: AF 14 GLU cc_start: 0.6316 (pm20) cc_final: 0.6018 (pt0) REVERT: AF 25 PHE cc_start: 0.6947 (t80) cc_final: 0.6354 (t80) REVERT: AI 14 GLU cc_start: 0.6436 (pm20) cc_final: 0.6147 (pt0) REVERT: AL 14 GLU cc_start: 0.5954 (pm20) cc_final: 0.5571 (pt0) REVERT: AL 21 ARG cc_start: 0.8288 (OUTLIER) cc_final: 0.7948 (tpp-160) REVERT: AL 102 LYS cc_start: 0.7188 (mttt) cc_final: 0.6727 (ptmm) outliers start: 261 outliers final: 101 residues processed: 1902 average time/residue: 0.5655 time to fit residues: 1797.3377 Evaluate side-chains 1579 residues out of total 6225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 110 poor density : 1469 time to evaluate : 5.018 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 SER Chi-restraints excluded: chain A residue 51 VAL Chi-restraints excluded: chain A residue 92 ASP Chi-restraints excluded: chain B residue 47 LEU Chi-restraints excluded: chain C residue 10 LEU Chi-restraints excluded: chain F residue 4 LEU Chi-restraints excluded: chain F residue 10 LEU Chi-restraints excluded: chain F residue 44 CYS Chi-restraints excluded: chain F residue 55 PHE Chi-restraints excluded: chain F residue 92 ASP Chi-restraints excluded: chain I residue 4 LEU Chi-restraints excluded: chain I residue 10 LEU Chi-restraints excluded: chain I residue 44 CYS Chi-restraints excluded: chain I residue 63 PHE Chi-restraints excluded: chain I residue 85 MET Chi-restraints excluded: chain J residue 4 LEU Chi-restraints excluded: chain K residue 4 LEU Chi-restraints excluded: chain L residue 4 LEU Chi-restraints excluded: chain L residue 10 LEU Chi-restraints excluded: chain L residue 44 CYS Chi-restraints excluded: chain M residue 11 LEU Chi-restraints excluded: chain N residue 88 SER Chi-restraints excluded: chain O residue 10 LEU Chi-restraints excluded: chain O residue 92 ASP Chi-restraints excluded: chain O residue 96 ARG Chi-restraints excluded: chain P residue 103 LYS Chi-restraints excluded: chain Q residue 79 SER Chi-restraints excluded: chain R residue 10 LEU Chi-restraints excluded: chain R residue 44 CYS Chi-restraints excluded: chain T residue 88 SER Chi-restraints excluded: chain U residue 10 LEU Chi-restraints excluded: chain U residue 44 CYS Chi-restraints excluded: chain V residue 92 ASP Chi-restraints excluded: chain W residue 47 LEU Chi-restraints excluded: chain X residue 10 LEU Chi-restraints excluded: chain X residue 47 LEU Chi-restraints excluded: chain X residue 58 LEU Chi-restraints excluded: chain X residue 92 ASP Chi-restraints excluded: chain X residue 100 LYS Chi-restraints excluded: chain Y residue 28 SER Chi-restraints excluded: chain Y residue 91 LYS Chi-restraints excluded: chain Z residue 47 LEU Chi-restraints excluded: chain Z residue 66 HIS Chi-restraints excluded: chain 1 residue 51 VAL Chi-restraints excluded: chain 3 residue 10 LEU Chi-restraints excluded: chain 6 residue 10 LEU Chi-restraints excluded: chain 6 residue 44 CYS Chi-restraints excluded: chain 6 residue 92 ASP Chi-restraints excluded: chain 6 residue 100 LYS Chi-restraints excluded: chain 7 residue 28 SER Chi-restraints excluded: chain 9 residue 10 LEU Chi-restraints excluded: chain 9 residue 47 LEU Chi-restraints excluded: chain a residue 4 LEU Chi-restraints excluded: chain a residue 51 VAL Chi-restraints excluded: chain a residue 92 ASP Chi-restraints excluded: chain c residue 44 CYS Chi-restraints excluded: chain c residue 47 LEU Chi-restraints excluded: chain c residue 92 ASP Chi-restraints excluded: chain c residue 96 ARG Chi-restraints excluded: chain d residue 51 VAL Chi-restraints excluded: chain e residue 47 LEU Chi-restraints excluded: chain e residue 97 ILE Chi-restraints excluded: chain f residue 10 LEU Chi-restraints excluded: chain f residue 92 ASP Chi-restraints excluded: chain g residue 51 VAL Chi-restraints excluded: chain h residue 47 LEU Chi-restraints excluded: chain h residue 88 SER Chi-restraints excluded: chain i residue 10 LEU Chi-restraints excluded: chain i residue 13 LYS Chi-restraints excluded: chain i residue 92 ASP Chi-restraints excluded: chain j residue 4 LEU Chi-restraints excluded: chain j residue 28 SER Chi-restraints excluded: chain j residue 51 VAL Chi-restraints excluded: chain k residue 11 LEU Chi-restraints excluded: chain l residue 10 LEU Chi-restraints excluded: chain l residue 14 GLU Chi-restraints excluded: chain l residue 47 LEU Chi-restraints excluded: chain m residue 51 VAL Chi-restraints excluded: chain m residue 92 ASP Chi-restraints excluded: chain n residue 88 SER Chi-restraints excluded: chain n residue 97 ILE Chi-restraints excluded: chain o residue 10 LEU Chi-restraints excluded: chain o residue 47 LEU Chi-restraints excluded: chain o residue 92 ASP Chi-restraints excluded: chain p residue 51 VAL Chi-restraints excluded: chain p residue 92 ASP Chi-restraints excluded: chain r residue 10 LEU Chi-restraints excluded: chain r residue 55 PHE Chi-restraints excluded: chain s residue 28 SER Chi-restraints excluded: chain t residue 47 LEU Chi-restraints excluded: chain t residue 88 SER Chi-restraints excluded: chain t residue 97 ILE Chi-restraints excluded: chain u residue 10 LEU Chi-restraints excluded: chain u residue 92 ASP Chi-restraints excluded: chain v residue 28 SER Chi-restraints excluded: chain v residue 51 VAL Chi-restraints excluded: chain v residue 92 ASP Chi-restraints excluded: chain w residue 74 LEU Chi-restraints excluded: chain w residue 97 ILE Chi-restraints excluded: chain x residue 92 ASP Chi-restraints excluded: chain y residue 11 LEU Chi-restraints excluded: chain AB residue 80 ASP Chi-restraints excluded: chain AC residue 47 LEU Chi-restraints excluded: chain AC residue 50 ARG Chi-restraints excluded: chain AC residue 97 ILE Chi-restraints excluded: chain AF residue 11 LEU Chi-restraints excluded: chain AF residue 47 LEU Chi-restraints excluded: chain AF residue 88 SER Chi-restraints excluded: chain AL residue 21 ARG Chi-restraints excluded: chain AL residue 74 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 750 random chunks: chunk 378 optimal weight: 20.0000 chunk 211 optimal weight: 0.8980 chunk 566 optimal weight: 9.9990 chunk 463 optimal weight: 0.0030 chunk 187 optimal weight: 7.9990 chunk 682 optimal weight: 50.0000 chunk 737 optimal weight: 5.9990 chunk 607 optimal weight: 0.1980 chunk 676 optimal weight: 0.0570 chunk 232 optimal weight: 6.9990 chunk 547 optimal weight: 0.1980 overall best weight: 0.2708 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 66 HIS ** G 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 66 HIS K 66 HIS N 64 GLN ** 5 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AA 66 HIS ** AF 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AH 66 HIS AK 66 HIS ** AL 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AM 66 HIS Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6466 moved from start: 0.6360 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 61800 Z= 0.184 Angle : 0.685 12.660 83175 Z= 0.341 Chirality : 0.044 0.184 8775 Planarity : 0.007 0.077 11100 Dihedral : 5.422 23.958 8625 Min Nonbonded Distance : 2.502 Molprobity Statistics. All-atom Clashscore : 6.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 13.27 % Favored : 86.73 % Rotamer: Outliers : 4.05 % Allowed : 18.38 % Favored : 77.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.24 (0.09), residues: 7650 helix: -1.70 (0.11), residues: 1800 sheet: -2.30 (0.11), residues: 2175 loop : -2.19 (0.10), residues: 3675 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.010 0.002 HIS Z 66 PHE 0.029 0.002 PHE l 63 TYR 0.013 0.001 TYR 0 9 ARG 0.006 0.000 ARG F 50 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15300 Ramachandran restraints generated. 7650 Oldfield, 0 Emsley, 7650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15300 Ramachandran restraints generated. 7650 Oldfield, 0 Emsley, 7650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1959 residues out of total 6225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 252 poor density : 1707 time to evaluate : 5.034 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: A 25 PHE cc_start: 0.7975 (t80) cc_final: 0.7619 (t80) REVERT: A 45 GLU cc_start: 0.8401 (tt0) cc_final: 0.7709 (tp30) REVERT: A 70 GLU cc_start: 0.7972 (mp0) cc_final: 0.7182 (pm20) REVERT: A 73 ASP cc_start: 0.8716 (m-30) cc_final: 0.8421 (m-30) REVERT: B 14 GLU cc_start: 0.6411 (pm20) cc_final: 0.5543 (pt0) REVERT: B 25 PHE cc_start: 0.6665 (t80) cc_final: 0.6115 (t80) REVERT: B 94 ILE cc_start: 0.8478 (mp) cc_final: 0.8262 (mm) REVERT: C 80 ASP cc_start: 0.7556 (p0) cc_final: 0.7276 (p0) REVERT: C 85 MET cc_start: 0.8256 (ttm) cc_final: 0.7978 (tmm) REVERT: D 25 PHE cc_start: 0.7605 (t80) cc_final: 0.7260 (t80) REVERT: D 91 LYS cc_start: 0.9006 (OUTLIER) cc_final: 0.8760 (mmmt) REVERT: F 47 LEU cc_start: 0.8855 (OUTLIER) cc_final: 0.8435 (mt) REVERT: F 55 PHE cc_start: 0.7644 (OUTLIER) cc_final: 0.7005 (m-80) REVERT: F 84 THR cc_start: 0.8702 (p) cc_final: 0.8458 (t) REVERT: G 45 GLU cc_start: 0.8435 (tt0) cc_final: 0.7490 (tp30) REVERT: I 10 LEU cc_start: 0.8308 (OUTLIER) cc_final: 0.8044 (tp) REVERT: I 11 LEU cc_start: 0.8166 (OUTLIER) cc_final: 0.7876 (mp) REVERT: I 47 LEU cc_start: 0.8785 (tt) cc_final: 0.8519 (mt) REVERT: I 80 ASP cc_start: 0.7736 (p0) cc_final: 0.7328 (p0) REVERT: J 45 GLU cc_start: 0.8299 (tt0) cc_final: 0.7457 (tp30) REVERT: K 91 LYS cc_start: 0.8370 (tppt) cc_final: 0.8053 (tmtt) REVERT: L 92 ASP cc_start: 0.6745 (p0) cc_final: 0.6180 (p0) REVERT: M 11 LEU cc_start: 0.9329 (OUTLIER) cc_final: 0.9090 (mm) REVERT: M 45 GLU cc_start: 0.8442 (tt0) cc_final: 0.7697 (tp30) REVERT: M 69 ASP cc_start: 0.8112 (p0) cc_final: 0.7811 (p0) REVERT: O 10 LEU cc_start: 0.8198 (OUTLIER) cc_final: 0.7958 (tp) REVERT: O 47 LEU cc_start: 0.8906 (OUTLIER) cc_final: 0.8447 (mt) REVERT: O 80 ASP cc_start: 0.7501 (p0) cc_final: 0.7209 (p0) REVERT: O 84 THR cc_start: 0.8602 (p) cc_final: 0.8338 (t) REVERT: O 87 MET cc_start: 0.7643 (mtm) cc_final: 0.7421 (mtp) REVERT: P 25 PHE cc_start: 0.7776 (t80) cc_final: 0.7334 (t80) REVERT: P 45 GLU cc_start: 0.8298 (tt0) cc_final: 0.7470 (tp30) REVERT: P 87 MET cc_start: 0.8112 (ttp) cc_final: 0.7388 (tmm) REVERT: Q 14 GLU cc_start: 0.6467 (pm20) cc_final: 0.5626 (pt0) REVERT: Q 25 PHE cc_start: 0.6854 (t80) cc_final: 0.5708 (t80) REVERT: R 80 ASP cc_start: 0.7640 (p0) cc_final: 0.7378 (p0) REVERT: S 45 GLU cc_start: 0.8436 (tt0) cc_final: 0.7701 (tp30) REVERT: T 25 PHE cc_start: 0.6434 (t80) cc_final: 0.6198 (t80) REVERT: U 47 LEU cc_start: 0.8900 (tt) cc_final: 0.8509 (mt) REVERT: V 25 PHE cc_start: 0.7684 (t80) cc_final: 0.7374 (t80) REVERT: V 45 GLU cc_start: 0.8584 (tt0) cc_final: 0.7656 (tp30) REVERT: V 70 GLU cc_start: 0.8101 (mp0) cc_final: 0.7726 (pm20) REVERT: X 11 LEU cc_start: 0.8366 (OUTLIER) cc_final: 0.8093 (mp) REVERT: X 80 ASP cc_start: 0.7448 (p0) cc_final: 0.7130 (p0) REVERT: X 84 THR cc_start: 0.8556 (p) cc_final: 0.8348 (t) REVERT: Y 45 GLU cc_start: 0.8319 (tt0) cc_final: 0.7629 (tp30) REVERT: Y 70 GLU cc_start: 0.8067 (mp0) cc_final: 0.7283 (pm20) REVERT: Z 14 GLU cc_start: 0.6642 (pm20) cc_final: 0.5815 (pt0) REVERT: Z 25 PHE cc_start: 0.6584 (t80) cc_final: 0.5784 (t80) REVERT: 1 45 GLU cc_start: 0.8410 (tt0) cc_final: 0.7577 (tp30) REVERT: 1 94 ILE cc_start: 0.9088 (mp) cc_final: 0.8835 (mt) REVERT: 2 14 GLU cc_start: 0.6881 (pm20) cc_final: 0.5543 (pt0) REVERT: 2 25 PHE cc_start: 0.6759 (t80) cc_final: 0.5859 (t80) REVERT: 2 94 ILE cc_start: 0.8449 (mt) cc_final: 0.8231 (mt) REVERT: 3 4 LEU cc_start: 0.8795 (OUTLIER) cc_final: 0.8572 (tt) REVERT: 3 47 LEU cc_start: 0.8877 (tt) cc_final: 0.8541 (mt) REVERT: 3 80 ASP cc_start: 0.7486 (p0) cc_final: 0.7254 (p0) REVERT: 4 25 PHE cc_start: 0.7684 (t80) cc_final: 0.7371 (t80) REVERT: 4 45 GLU cc_start: 0.8323 (tt0) cc_final: 0.7469 (tp30) REVERT: 5 14 GLU cc_start: 0.6671 (pm20) cc_final: 0.5610 (pt0) REVERT: 5 25 PHE cc_start: 0.6902 (t80) cc_final: 0.6204 (t80) REVERT: 5 63 PHE cc_start: 0.8358 (p90) cc_final: 0.8146 (p90) REVERT: 6 10 LEU cc_start: 0.8328 (OUTLIER) cc_final: 0.7719 (tp) REVERT: 6 80 ASP cc_start: 0.7729 (p0) cc_final: 0.7504 (p0) REVERT: 7 25 PHE cc_start: 0.7612 (t80) cc_final: 0.7382 (t80) REVERT: 7 45 GLU cc_start: 0.8381 (tt0) cc_final: 0.7539 (tp30) REVERT: 8 14 GLU cc_start: 0.6337 (pm20) cc_final: 0.5380 (pt0) REVERT: 9 4 LEU cc_start: 0.8848 (OUTLIER) cc_final: 0.8628 (tt) REVERT: 9 84 THR cc_start: 0.8728 (p) cc_final: 0.8485 (t) REVERT: a 4 LEU cc_start: 0.8435 (OUTLIER) cc_final: 0.8123 (mm) REVERT: a 45 GLU cc_start: 0.8439 (tt0) cc_final: 0.7517 (tp30) REVERT: a 70 GLU cc_start: 0.8240 (mp0) cc_final: 0.7845 (pm20) REVERT: b 14 GLU cc_start: 0.6169 (pm20) cc_final: 0.5257 (pt0) REVERT: b 25 PHE cc_start: 0.6450 (t80) cc_final: 0.5833 (t80) REVERT: c 9 TYR cc_start: 0.8824 (m-80) cc_final: 0.8600 (m-10) REVERT: c 10 LEU cc_start: 0.8350 (OUTLIER) cc_final: 0.8104 (tt) REVERT: d 25 PHE cc_start: 0.7611 (t80) cc_final: 0.7318 (t80) REVERT: d 45 GLU cc_start: 0.8336 (tt0) cc_final: 0.7596 (tp30) REVERT: e 14 GLU cc_start: 0.6567 (pm20) cc_final: 0.5601 (pt0) REVERT: e 25 PHE cc_start: 0.6695 (t80) cc_final: 0.6202 (t80) REVERT: e 43 PRO cc_start: 0.6257 (Cg_endo) cc_final: 0.5023 (Cg_exo) REVERT: f 11 LEU cc_start: 0.8418 (OUTLIER) cc_final: 0.8200 (mp) REVERT: f 87 MET cc_start: 0.7988 (mtm) cc_final: 0.7700 (mtp) REVERT: g 25 PHE cc_start: 0.7750 (t80) cc_final: 0.7508 (t80) REVERT: g 45 GLU cc_start: 0.8476 (tt0) cc_final: 0.7767 (tp30) REVERT: h 14 GLU cc_start: 0.6193 (pm20) cc_final: 0.5052 (pt0) REVERT: h 25 PHE cc_start: 0.6705 (t80) cc_final: 0.5915 (t80) REVERT: i 10 LEU cc_start: 0.8432 (OUTLIER) cc_final: 0.8196 (tp) REVERT: i 80 ASP cc_start: 0.7738 (p0) cc_final: 0.7445 (p0) REVERT: j 25 PHE cc_start: 0.8039 (t80) cc_final: 0.7758 (t80) REVERT: j 45 GLU cc_start: 0.8421 (tt0) cc_final: 0.7900 (tp30) REVERT: k 91 LYS cc_start: 0.8292 (tppt) cc_final: 0.8032 (tmmt) REVERT: l 26 CYS cc_start: 0.6461 (p) cc_final: 0.6047 (t) REVERT: l 80 ASP cc_start: 0.7491 (p0) cc_final: 0.7281 (p0) REVERT: l 84 THR cc_start: 0.8820 (p) cc_final: 0.8572 (t) REVERT: m 25 PHE cc_start: 0.7866 (t80) cc_final: 0.7628 (t80) REVERT: m 45 GLU cc_start: 0.8529 (tt0) cc_final: 0.7659 (tp30) REVERT: m 70 GLU cc_start: 0.8089 (pm20) cc_final: 0.7679 (pm20) REVERT: m 94 ILE cc_start: 0.9110 (mp) cc_final: 0.8859 (mt) REVERT: n 14 GLU cc_start: 0.6142 (pm20) cc_final: 0.5271 (pt0) REVERT: n 25 PHE cc_start: 0.6925 (t80) cc_final: 0.5839 (t80) REVERT: p 25 PHE cc_start: 0.7926 (t80) cc_final: 0.7463 (t80) REVERT: p 45 GLU cc_start: 0.8291 (tt0) cc_final: 0.7543 (tp30) REVERT: p 70 GLU cc_start: 0.7994 (mp0) cc_final: 0.7209 (pm20) REVERT: q 14 GLU cc_start: 0.6424 (pm20) cc_final: 0.5571 (pt0) REVERT: q 25 PHE cc_start: 0.6625 (t80) cc_final: 0.5730 (t80) REVERT: r 55 PHE cc_start: 0.8146 (OUTLIER) cc_final: 0.7714 (m-80) REVERT: s 25 PHE cc_start: 0.8064 (t80) cc_final: 0.7587 (t80) REVERT: s 45 GLU cc_start: 0.8501 (tt0) cc_final: 0.7692 (tp30) REVERT: t 14 GLU cc_start: 0.6625 (pm20) cc_final: 0.5668 (pt0) REVERT: v 25 PHE cc_start: 0.7878 (t80) cc_final: 0.7441 (t80) REVERT: v 45 GLU cc_start: 0.8416 (tt0) cc_final: 0.7571 (tp30) REVERT: v 70 GLU cc_start: 0.8197 (mp0) cc_final: 0.7667 (pm20) REVERT: v 73 ASP cc_start: 0.8615 (m-30) cc_final: 0.8279 (m-30) REVERT: w 10 LEU cc_start: 0.8344 (OUTLIER) cc_final: 0.7934 (tt) REVERT: w 14 GLU cc_start: 0.6537 (pm20) cc_final: 0.5633 (pt0) REVERT: w 25 PHE cc_start: 0.6852 (t80) cc_final: 0.6178 (t80) REVERT: y 25 PHE cc_start: 0.7769 (t80) cc_final: 0.7533 (t80) REVERT: y 45 GLU cc_start: 0.8516 (tt0) cc_final: 0.7764 (tp30) REVERT: z 4 LEU cc_start: 0.8037 (OUTLIER) cc_final: 0.7728 (tm) REVERT: z 14 GLU cc_start: 0.6853 (pm20) cc_final: 0.6052 (pt0) REVERT: AB 45 GLU cc_start: 0.8372 (tt0) cc_final: 0.7971 (tm-30) REVERT: AC 14 GLU cc_start: 0.6561 (pm20) cc_final: 0.5549 (pt0) REVERT: AC 25 PHE cc_start: 0.7022 (t80) cc_final: 0.6366 (t80) REVERT: AC 69 ASP cc_start: 0.7558 (p0) cc_final: 0.7024 (p0) REVERT: AF 14 GLU cc_start: 0.6465 (pm20) cc_final: 0.5902 (pt0) REVERT: AF 25 PHE cc_start: 0.6920 (t80) cc_final: 0.6060 (t80) REVERT: AI 14 GLU cc_start: 0.6621 (pm20) cc_final: 0.5919 (pt0) REVERT: AI 69 ASP cc_start: 0.7538 (p0) cc_final: 0.7306 (p0) REVERT: AL 14 GLU cc_start: 0.6367 (pm20) cc_final: 0.5622 (pt0) REVERT: AL 102 LYS cc_start: 0.7164 (mttt) cc_final: 0.6728 (ptmm) outliers start: 252 outliers final: 101 residues processed: 1827 average time/residue: 0.5471 time to fit residues: 1696.8280 Evaluate side-chains 1568 residues out of total 6225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 120 poor density : 1448 time to evaluate : 5.048 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 SER Chi-restraints excluded: chain A residue 92 ASP Chi-restraints excluded: chain B residue 47 LEU Chi-restraints excluded: chain C residue 49 SER Chi-restraints excluded: chain C residue 92 ASP Chi-restraints excluded: chain D residue 59 ARG Chi-restraints excluded: chain D residue 91 LYS Chi-restraints excluded: chain E residue 85 MET Chi-restraints excluded: chain F residue 47 LEU Chi-restraints excluded: chain F residue 55 PHE Chi-restraints excluded: chain I residue 10 LEU Chi-restraints excluded: chain I residue 11 LEU Chi-restraints excluded: chain I residue 94 ILE Chi-restraints excluded: chain L residue 10 LEU Chi-restraints excluded: chain L residue 44 CYS Chi-restraints excluded: chain M residue 11 LEU Chi-restraints excluded: chain M residue 48 LEU Chi-restraints excluded: chain M residue 79 SER Chi-restraints excluded: chain O residue 10 LEU Chi-restraints excluded: chain O residue 47 LEU Chi-restraints excluded: chain O residue 94 ILE Chi-restraints excluded: chain P residue 103 LYS Chi-restraints excluded: chain Q residue 79 SER Chi-restraints excluded: chain R residue 74 LEU Chi-restraints excluded: chain T residue 4 LEU Chi-restraints excluded: chain V residue 3 SER Chi-restraints excluded: chain V residue 79 SER Chi-restraints excluded: chain V residue 92 ASP Chi-restraints excluded: chain W residue 47 LEU Chi-restraints excluded: chain X residue 11 LEU Chi-restraints excluded: chain X residue 44 CYS Chi-restraints excluded: chain X residue 92 ASP Chi-restraints excluded: chain X residue 94 ILE Chi-restraints excluded: chain X residue 97 ILE Chi-restraints excluded: chain X residue 100 LYS Chi-restraints excluded: chain Y residue 4 LEU Chi-restraints excluded: chain Y residue 28 SER Chi-restraints excluded: chain 3 residue 4 LEU Chi-restraints excluded: chain 3 residue 92 ASP Chi-restraints excluded: chain 5 residue 6 VAL Chi-restraints excluded: chain 6 residue 10 LEU Chi-restraints excluded: chain 6 residue 44 CYS Chi-restraints excluded: chain 6 residue 74 LEU Chi-restraints excluded: chain 6 residue 92 ASP Chi-restraints excluded: chain 7 residue 4 LEU Chi-restraints excluded: chain 7 residue 28 SER Chi-restraints excluded: chain 9 residue 4 LEU Chi-restraints excluded: chain 9 residue 10 LEU Chi-restraints excluded: chain 9 residue 63 PHE Chi-restraints excluded: chain 9 residue 92 ASP Chi-restraints excluded: chain a residue 3 SER Chi-restraints excluded: chain a residue 4 LEU Chi-restraints excluded: chain a residue 79 SER Chi-restraints excluded: chain a residue 92 ASP Chi-restraints excluded: chain b residue 4 LEU Chi-restraints excluded: chain c residue 10 LEU Chi-restraints excluded: chain c residue 74 LEU Chi-restraints excluded: chain c residue 92 ASP Chi-restraints excluded: chain c residue 94 ILE Chi-restraints excluded: chain d residue 4 LEU Chi-restraints excluded: chain d residue 28 SER Chi-restraints excluded: chain e residue 4 LEU Chi-restraints excluded: chain e residue 97 ILE Chi-restraints excluded: chain f residue 11 LEU Chi-restraints excluded: chain f residue 92 ASP Chi-restraints excluded: chain g residue 28 SER Chi-restraints excluded: chain h residue 4 LEU Chi-restraints excluded: chain h residue 47 LEU Chi-restraints excluded: chain h residue 74 LEU Chi-restraints excluded: chain i residue 10 LEU Chi-restraints excluded: chain i residue 92 ASP Chi-restraints excluded: chain j residue 3 SER Chi-restraints excluded: chain j residue 4 LEU Chi-restraints excluded: chain j residue 28 SER Chi-restraints excluded: chain k residue 4 LEU Chi-restraints excluded: chain l residue 92 ASP Chi-restraints excluded: chain m residue 3 SER Chi-restraints excluded: chain m residue 28 SER Chi-restraints excluded: chain m residue 79 SER Chi-restraints excluded: chain n residue 97 ILE Chi-restraints excluded: chain o residue 10 LEU Chi-restraints excluded: chain o residue 49 SER Chi-restraints excluded: chain o residue 92 ASP Chi-restraints excluded: chain o residue 94 ILE Chi-restraints excluded: chain o residue 96 ARG Chi-restraints excluded: chain o residue 97 ILE Chi-restraints excluded: chain p residue 92 ASP Chi-restraints excluded: chain q residue 4 LEU Chi-restraints excluded: chain q residue 88 SER Chi-restraints excluded: chain r residue 55 PHE Chi-restraints excluded: chain r residue 74 LEU Chi-restraints excluded: chain r residue 92 ASP Chi-restraints excluded: chain s residue 3 SER Chi-restraints excluded: chain s residue 28 SER Chi-restraints excluded: chain t residue 4 LEU Chi-restraints excluded: chain t residue 47 LEU Chi-restraints excluded: chain t residue 97 ILE Chi-restraints excluded: chain u residue 10 LEU Chi-restraints excluded: chain u residue 92 ASP Chi-restraints excluded: chain v residue 28 SER Chi-restraints excluded: chain v residue 79 SER Chi-restraints excluded: chain v residue 92 ASP Chi-restraints excluded: chain w residue 4 LEU Chi-restraints excluded: chain w residue 10 LEU Chi-restraints excluded: chain w residue 97 ILE Chi-restraints excluded: chain x residue 92 ASP Chi-restraints excluded: chain y residue 48 LEU Chi-restraints excluded: chain z residue 4 LEU Chi-restraints excluded: chain z residue 59 ARG Chi-restraints excluded: chain AB residue 83 LEU Chi-restraints excluded: chain AC residue 47 LEU Chi-restraints excluded: chain AF residue 4 LEU Chi-restraints excluded: chain AF residue 47 LEU Chi-restraints excluded: chain AG residue 4 LEU Chi-restraints excluded: chain AI residue 4 LEU Chi-restraints excluded: chain AI residue 88 SER Chi-restraints excluded: chain AI residue 97 ILE Chi-restraints excluded: chain AJ residue 4 LEU Chi-restraints excluded: chain AK residue 4 LEU Chi-restraints excluded: chain AM residue 4 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 750 random chunks: chunk 674 optimal weight: 5.9990 chunk 512 optimal weight: 9.9990 chunk 354 optimal weight: 4.9990 chunk 75 optimal weight: 20.0000 chunk 325 optimal weight: 20.0000 chunk 458 optimal weight: 0.9980 chunk 684 optimal weight: 50.0000 chunk 724 optimal weight: 40.0000 chunk 357 optimal weight: 10.0000 chunk 648 optimal weight: 20.0000 chunk 195 optimal weight: 20.0000 overall best weight: 6.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 64 GLN I 64 GLN U 64 GLN ** 5 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 6 64 GLN ** 8 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** x 66 HIS AD 66 HIS AG 66 HIS AJ 66 HIS ** AL 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6821 moved from start: 0.8003 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.074 61800 Z= 0.384 Angle : 0.790 11.044 83175 Z= 0.400 Chirality : 0.047 0.218 8775 Planarity : 0.007 0.073 11100 Dihedral : 5.776 25.182 8625 Min Nonbonded Distance : 2.464 Molprobity Statistics. All-atom Clashscore : 8.27 Ramachandran Plot: Outliers : 0.00 % Allowed : 14.58 % Favored : 85.42 % Rotamer: Outliers : 4.27 % Allowed : 21.29 % Favored : 74.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.71 (0.10), residues: 7650 helix: -0.11 (0.13), residues: 1575 sheet: -2.20 (0.11), residues: 2250 loop : -2.25 (0.10), residues: 3825 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.012 0.003 HIS Q 66 PHE 0.038 0.003 PHE Z 23 TYR 0.021 0.002 TYR A 89 ARG 0.008 0.001 ARG M 59 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15300 Ramachandran restraints generated. 7650 Oldfield, 0 Emsley, 7650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15300 Ramachandran restraints generated. 7650 Oldfield, 0 Emsley, 7650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1771 residues out of total 6225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 266 poor density : 1505 time to evaluate : 5.118 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 45 GLU cc_start: 0.8562 (tt0) cc_final: 0.8018 (tp30) REVERT: B 3 SER cc_start: 0.7155 (t) cc_final: 0.6866 (m) REVERT: B 14 GLU cc_start: 0.6505 (pm20) cc_final: 0.6167 (pt0) REVERT: B 74 LEU cc_start: 0.8878 (OUTLIER) cc_final: 0.8584 (mt) REVERT: B 94 ILE cc_start: 0.8839 (mp) cc_final: 0.8348 (mt) REVERT: C 80 ASP cc_start: 0.7882 (p0) cc_final: 0.7672 (p0) REVERT: D 85 MET cc_start: 0.8730 (tpp) cc_final: 0.8043 (tmm) REVERT: D 91 LYS cc_start: 0.8969 (OUTLIER) cc_final: 0.8717 (mmmt) REVERT: F 11 LEU cc_start: 0.8656 (mp) cc_final: 0.8449 (mp) REVERT: G 45 GLU cc_start: 0.8722 (tt0) cc_final: 0.7905 (tp30) REVERT: I 11 LEU cc_start: 0.8819 (OUTLIER) cc_final: 0.8540 (mp) REVERT: I 80 ASP cc_start: 0.7963 (p0) cc_final: 0.7683 (p0) REVERT: J 45 GLU cc_start: 0.8565 (tt0) cc_final: 0.7827 (tp30) REVERT: K 3 SER cc_start: 0.6713 (t) cc_final: 0.6453 (m) REVERT: K 69 ASP cc_start: 0.7574 (p0) cc_final: 0.6885 (p0) REVERT: K 91 LYS cc_start: 0.8534 (tppt) cc_final: 0.8185 (tmtt) REVERT: M 4 LEU cc_start: 0.8625 (OUTLIER) cc_final: 0.8208 (tm) REVERT: M 11 LEU cc_start: 0.9492 (OUTLIER) cc_final: 0.9190 (mm) REVERT: M 45 GLU cc_start: 0.8752 (tt0) cc_final: 0.7895 (tp30) REVERT: M 85 MET cc_start: 0.8860 (tpp) cc_final: 0.8385 (tmm) REVERT: M 91 LYS cc_start: 0.8888 (tptt) cc_final: 0.8681 (mmmt) REVERT: M 94 ILE cc_start: 0.9389 (mp) cc_final: 0.8960 (mt) REVERT: O 80 ASP cc_start: 0.7958 (p0) cc_final: 0.7749 (p0) REVERT: P 45 GLU cc_start: 0.8556 (tt0) cc_final: 0.7874 (tp30) REVERT: Q 14 GLU cc_start: 0.6604 (pm20) cc_final: 0.5821 (pt0) REVERT: Q 25 PHE cc_start: 0.7079 (t80) cc_final: 0.6342 (t80) REVERT: R 5 THR cc_start: 0.9603 (m) cc_final: 0.9377 (t) REVERT: R 26 CYS cc_start: 0.7279 (p) cc_final: 0.6725 (t) REVERT: S 45 GLU cc_start: 0.8659 (tt0) cc_final: 0.7913 (tp30) REVERT: T 14 GLU cc_start: 0.6765 (pm20) cc_final: 0.5850 (pt0) REVERT: T 88 SER cc_start: 0.8044 (OUTLIER) cc_final: 0.7811 (t) REVERT: V 25 PHE cc_start: 0.8491 (t80) cc_final: 0.7931 (t80) REVERT: V 45 GLU cc_start: 0.8656 (tt0) cc_final: 0.7959 (tp30) REVERT: W 14 GLU cc_start: 0.6543 (pm20) cc_final: 0.5345 (pt0) REVERT: X 26 CYS cc_start: 0.6922 (p) cc_final: 0.6357 (t) REVERT: Y 45 GLU cc_start: 0.8557 (tt0) cc_final: 0.7924 (tp30) REVERT: 0 26 CYS cc_start: 0.6892 (p) cc_final: 0.6446 (t) REVERT: 0 80 ASP cc_start: 0.7805 (p0) cc_final: 0.7531 (p0) REVERT: 1 45 GLU cc_start: 0.8642 (tt0) cc_final: 0.7928 (tp30) REVERT: 1 94 ILE cc_start: 0.9491 (mp) cc_final: 0.9231 (mt) REVERT: 3 26 CYS cc_start: 0.7204 (p) cc_final: 0.6421 (t) REVERT: 3 69 ASP cc_start: 0.8012 (p0) cc_final: 0.7761 (p0) REVERT: 4 45 GLU cc_start: 0.8572 (tt0) cc_final: 0.7893 (tp30) REVERT: 4 85 MET cc_start: 0.8760 (tpp) cc_final: 0.8534 (tpp) REVERT: 5 14 GLU cc_start: 0.6899 (pm20) cc_final: 0.5997 (pt0) REVERT: 6 26 CYS cc_start: 0.7034 (p) cc_final: 0.6400 (t) REVERT: 7 4 LEU cc_start: 0.8702 (OUTLIER) cc_final: 0.8460 (tm) REVERT: 7 45 GLU cc_start: 0.8627 (tt0) cc_final: 0.8028 (tp30) REVERT: 7 91 LYS cc_start: 0.8921 (mmmt) cc_final: 0.8577 (mmmt) REVERT: 8 14 GLU cc_start: 0.6888 (pm20) cc_final: 0.6199 (pt0) REVERT: 9 10 LEU cc_start: 0.9052 (OUTLIER) cc_final: 0.8718 (tt) REVERT: 9 26 CYS cc_start: 0.7024 (p) cc_final: 0.6472 (t) REVERT: a 4 LEU cc_start: 0.8763 (OUTLIER) cc_final: 0.8321 (tm) REVERT: a 45 GLU cc_start: 0.8718 (tt0) cc_final: 0.7928 (tp30) REVERT: b 14 GLU cc_start: 0.6333 (pm20) cc_final: 0.5512 (pt0) REVERT: b 25 PHE cc_start: 0.7196 (t80) cc_final: 0.6691 (t80) REVERT: b 69 ASP cc_start: 0.7741 (p0) cc_final: 0.7519 (p0) REVERT: c 26 CYS cc_start: 0.7043 (p) cc_final: 0.6617 (t) REVERT: d 4 LEU cc_start: 0.8695 (OUTLIER) cc_final: 0.8297 (tm) REVERT: d 45 GLU cc_start: 0.8678 (tt0) cc_final: 0.7918 (tp30) REVERT: d 91 LYS cc_start: 0.8951 (mmmt) cc_final: 0.8739 (mmmt) REVERT: d 94 ILE cc_start: 0.9488 (mm) cc_final: 0.9034 (mt) REVERT: e 3 SER cc_start: 0.6896 (t) cc_final: 0.6532 (m) REVERT: e 14 GLU cc_start: 0.6725 (pm20) cc_final: 0.6042 (pt0) REVERT: e 69 ASP cc_start: 0.7862 (p0) cc_final: 0.7590 (p0) REVERT: f 26 CYS cc_start: 0.7258 (OUTLIER) cc_final: 0.6634 (t) REVERT: g 45 GLU cc_start: 0.8706 (tt0) cc_final: 0.8034 (tp30) REVERT: g 73 ASP cc_start: 0.8708 (m-30) cc_final: 0.8188 (m-30) REVERT: h 14 GLU cc_start: 0.6463 (pm20) cc_final: 0.5843 (pt0) REVERT: i 21 ARG cc_start: 0.8686 (OUTLIER) cc_final: 0.7409 (mpt180) REVERT: i 101 GLU cc_start: 0.8088 (pm20) cc_final: 0.7855 (pm20) REVERT: j 45 GLU cc_start: 0.8613 (tt0) cc_final: 0.8003 (tp30) REVERT: j 85 MET cc_start: 0.8761 (tpp) cc_final: 0.8363 (tpp) REVERT: k 3 SER cc_start: 0.7071 (t) cc_final: 0.6646 (m) REVERT: k 14 GLU cc_start: 0.6606 (pm20) cc_final: 0.5737 (pt0) REVERT: k 27 CYS cc_start: 0.7337 (p) cc_final: 0.7130 (p) REVERT: k 69 ASP cc_start: 0.7959 (p0) cc_final: 0.7652 (p0) REVERT: l 26 CYS cc_start: 0.7109 (p) cc_final: 0.6723 (t) REVERT: l 80 ASP cc_start: 0.8045 (p0) cc_final: 0.7813 (p0) REVERT: m 45 GLU cc_start: 0.8719 (tt0) cc_final: 0.7919 (tp30) REVERT: m 94 ILE cc_start: 0.9455 (mp) cc_final: 0.9204 (mt) REVERT: n 25 PHE cc_start: 0.7210 (t80) cc_final: 0.6516 (t80) REVERT: o 26 CYS cc_start: 0.7051 (p) cc_final: 0.6511 (t) REVERT: p 45 GLU cc_start: 0.8622 (tt0) cc_final: 0.8036 (tp30) REVERT: q 3 SER cc_start: 0.7229 (t) cc_final: 0.7017 (m) REVERT: q 25 PHE cc_start: 0.7387 (t80) cc_final: 0.7011 (t80) REVERT: q 74 LEU cc_start: 0.8843 (mp) cc_final: 0.8633 (mt) REVERT: s 45 GLU cc_start: 0.8771 (tt0) cc_final: 0.7910 (tp30) REVERT: s 85 MET cc_start: 0.8805 (tpp) cc_final: 0.8601 (tpp) REVERT: t 3 SER cc_start: 0.6762 (t) cc_final: 0.6523 (m) REVERT: t 4 LEU cc_start: 0.8346 (OUTLIER) cc_final: 0.7913 (tm) REVERT: t 14 GLU cc_start: 0.6674 (pm20) cc_final: 0.5810 (pt0) REVERT: t 27 CYS cc_start: 0.6946 (p) cc_final: 0.6593 (p) REVERT: u 10 LEU cc_start: 0.8972 (OUTLIER) cc_final: 0.8758 (tt) REVERT: u 26 CYS cc_start: 0.7589 (p) cc_final: 0.6759 (t) REVERT: u 66 HIS cc_start: 0.7536 (m90) cc_final: 0.7238 (m90) REVERT: v 45 GLU cc_start: 0.8658 (tt0) cc_final: 0.7949 (tp30) REVERT: w 3 SER cc_start: 0.7059 (t) cc_final: 0.6786 (m) REVERT: w 14 GLU cc_start: 0.6711 (pm20) cc_final: 0.5782 (pt0) REVERT: w 74 LEU cc_start: 0.8910 (OUTLIER) cc_final: 0.8688 (mt) REVERT: x 70 GLU cc_start: 0.8119 (OUTLIER) cc_final: 0.7141 (pm20) REVERT: y 45 GLU cc_start: 0.8692 (tt0) cc_final: 0.8028 (tp30) REVERT: y 93 ASP cc_start: 0.7971 (p0) cc_final: 0.7462 (t0) REVERT: z 10 LEU cc_start: 0.8740 (tt) cc_final: 0.8458 (tt) REVERT: z 83 LEU cc_start: 0.9058 (OUTLIER) cc_final: 0.8811 (tm) REVERT: AB 7 LYS cc_start: 0.8771 (tptt) cc_final: 0.8227 (tttp) REVERT: AB 45 GLU cc_start: 0.8546 (tt0) cc_final: 0.7759 (tp30) REVERT: AC 27 CYS cc_start: 0.7002 (p) cc_final: 0.6797 (p) REVERT: AF 3 SER cc_start: 0.6980 (t) cc_final: 0.6592 (m) REVERT: AF 14 GLU cc_start: 0.7040 (pm20) cc_final: 0.6454 (pt0) REVERT: AF 27 CYS cc_start: 0.6827 (p) cc_final: 0.6514 (p) REVERT: AF 74 LEU cc_start: 0.8892 (OUTLIER) cc_final: 0.8659 (mt) REVERT: AI 27 CYS cc_start: 0.7063 (p) cc_final: 0.6238 (p) REVERT: AL 14 GLU cc_start: 0.6524 (pm20) cc_final: 0.5798 (pt0) outliers start: 266 outliers final: 122 residues processed: 1641 average time/residue: 0.5212 time to fit residues: 1479.2861 Evaluate side-chains 1421 residues out of total 6225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 140 poor density : 1281 time to evaluate : 5.088 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 SER Chi-restraints excluded: chain B residue 47 LEU Chi-restraints excluded: chain B residue 74 LEU Chi-restraints excluded: chain C residue 4 LEU Chi-restraints excluded: chain D residue 91 LYS Chi-restraints excluded: chain E residue 85 MET Chi-restraints excluded: chain F residue 4 LEU Chi-restraints excluded: chain F residue 63 PHE Chi-restraints excluded: chain F residue 74 LEU Chi-restraints excluded: chain F residue 85 MET Chi-restraints excluded: chain G residue 79 SER Chi-restraints excluded: chain I residue 11 LEU Chi-restraints excluded: chain I residue 28 SER Chi-restraints excluded: chain I residue 85 MET Chi-restraints excluded: chain I residue 94 ILE Chi-restraints excluded: chain I residue 97 ILE Chi-restraints excluded: chain J residue 79 SER Chi-restraints excluded: chain L residue 4 LEU Chi-restraints excluded: chain L residue 10 LEU Chi-restraints excluded: chain L residue 85 MET Chi-restraints excluded: chain M residue 4 LEU Chi-restraints excluded: chain M residue 11 LEU Chi-restraints excluded: chain N residue 4 LEU Chi-restraints excluded: chain O residue 4 LEU Chi-restraints excluded: chain O residue 63 PHE Chi-restraints excluded: chain O residue 74 LEU Chi-restraints excluded: chain O residue 94 ILE Chi-restraints excluded: chain P residue 79 SER Chi-restraints excluded: chain P residue 103 LYS Chi-restraints excluded: chain Q residue 4 LEU Chi-restraints excluded: chain R residue 4 LEU Chi-restraints excluded: chain R residue 74 LEU Chi-restraints excluded: chain S residue 79 SER Chi-restraints excluded: chain T residue 4 LEU Chi-restraints excluded: chain T residue 19 GLU Chi-restraints excluded: chain T residue 47 LEU Chi-restraints excluded: chain T residue 88 SER Chi-restraints excluded: chain U residue 4 LEU Chi-restraints excluded: chain U residue 85 MET Chi-restraints excluded: chain V residue 4 LEU Chi-restraints excluded: chain W residue 4 LEU Chi-restraints excluded: chain W residue 47 LEU Chi-restraints excluded: chain W residue 59 ARG Chi-restraints excluded: chain X residue 63 PHE Chi-restraints excluded: chain X residue 94 ILE Chi-restraints excluded: chain X residue 97 ILE Chi-restraints excluded: chain X residue 100 LYS Chi-restraints excluded: chain Y residue 28 SER Chi-restraints excluded: chain Y residue 79 SER Chi-restraints excluded: chain 0 residue 4 LEU Chi-restraints excluded: chain 0 residue 84 THR Chi-restraints excluded: chain 2 residue 4 LEU Chi-restraints excluded: chain 2 residue 59 ARG Chi-restraints excluded: chain 3 residue 84 THR Chi-restraints excluded: chain 4 residue 4 LEU Chi-restraints excluded: chain 4 residue 79 SER Chi-restraints excluded: chain 5 residue 6 VAL Chi-restraints excluded: chain 6 residue 4 LEU Chi-restraints excluded: chain 6 residue 49 SER Chi-restraints excluded: chain 6 residue 74 LEU Chi-restraints excluded: chain 6 residue 85 MET Chi-restraints excluded: chain 7 residue 4 LEU Chi-restraints excluded: chain 7 residue 28 SER Chi-restraints excluded: chain 7 residue 79 SER Chi-restraints excluded: chain 9 residue 10 LEU Chi-restraints excluded: chain 9 residue 19 GLU Chi-restraints excluded: chain 9 residue 63 PHE Chi-restraints excluded: chain a residue 4 LEU Chi-restraints excluded: chain b residue 4 LEU Chi-restraints excluded: chain c residue 44 CYS Chi-restraints excluded: chain c residue 63 PHE Chi-restraints excluded: chain c residue 94 ILE Chi-restraints excluded: chain d residue 4 LEU Chi-restraints excluded: chain d residue 79 SER Chi-restraints excluded: chain e residue 4 LEU Chi-restraints excluded: chain e residue 97 ILE Chi-restraints excluded: chain f residue 4 LEU Chi-restraints excluded: chain f residue 26 CYS Chi-restraints excluded: chain g residue 11 LEU Chi-restraints excluded: chain g residue 79 SER Chi-restraints excluded: chain h residue 47 LEU Chi-restraints excluded: chain h residue 74 LEU Chi-restraints excluded: chain i residue 21 ARG Chi-restraints excluded: chain i residue 85 MET Chi-restraints excluded: chain i residue 97 ILE Chi-restraints excluded: chain j residue 28 SER Chi-restraints excluded: chain j residue 79 SER Chi-restraints excluded: chain k residue 11 LEU Chi-restraints excluded: chain l residue 85 MET Chi-restraints excluded: chain l residue 94 ILE Chi-restraints excluded: chain m residue 28 SER Chi-restraints excluded: chain n residue 4 LEU Chi-restraints excluded: chain o residue 85 MET Chi-restraints excluded: chain o residue 94 ILE Chi-restraints excluded: chain o residue 97 ILE Chi-restraints excluded: chain p residue 75 VAL Chi-restraints excluded: chain p residue 79 SER Chi-restraints excluded: chain p residue 92 ASP Chi-restraints excluded: chain q residue 4 LEU Chi-restraints excluded: chain q residue 88 SER Chi-restraints excluded: chain q residue 97 ILE Chi-restraints excluded: chain r residue 24 SER Chi-restraints excluded: chain r residue 26 CYS Chi-restraints excluded: chain r residue 74 LEU Chi-restraints excluded: chain r residue 85 MET Chi-restraints excluded: chain s residue 28 SER Chi-restraints excluded: chain s residue 79 SER Chi-restraints excluded: chain t residue 4 LEU Chi-restraints excluded: chain t residue 47 LEU Chi-restraints excluded: chain u residue 4 LEU Chi-restraints excluded: chain u residue 10 LEU Chi-restraints excluded: chain v residue 92 ASP Chi-restraints excluded: chain w residue 4 LEU Chi-restraints excluded: chain w residue 74 LEU Chi-restraints excluded: chain w residue 97 ILE Chi-restraints excluded: chain x residue 70 GLU Chi-restraints excluded: chain x residue 83 LEU Chi-restraints excluded: chain y residue 15 ASP Chi-restraints excluded: chain y residue 75 VAL Chi-restraints excluded: chain y residue 79 SER Chi-restraints excluded: chain z residue 4 LEU Chi-restraints excluded: chain z residue 83 LEU Chi-restraints excluded: chain AB residue 79 SER Chi-restraints excluded: chain AB residue 83 LEU Chi-restraints excluded: chain AC residue 4 LEU Chi-restraints excluded: chain AC residue 47 LEU Chi-restraints excluded: chain AF residue 4 LEU Chi-restraints excluded: chain AF residue 59 ARG Chi-restraints excluded: chain AF residue 74 LEU Chi-restraints excluded: chain AG residue 4 LEU Chi-restraints excluded: chain AG residue 83 LEU Chi-restraints excluded: chain AH residue 4 LEU Chi-restraints excluded: chain AI residue 4 LEU Chi-restraints excluded: chain AI residue 88 SER Chi-restraints excluded: chain AJ residue 4 LEU Chi-restraints excluded: chain AJ residue 83 LEU Chi-restraints excluded: chain AK residue 4 LEU Chi-restraints excluded: chain AK residue 83 LEU Chi-restraints excluded: chain AM residue 4 LEU Chi-restraints excluded: chain AM residue 83 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 750 random chunks: chunk 603 optimal weight: 8.9990 chunk 411 optimal weight: 0.9990 chunk 10 optimal weight: 20.0000 chunk 539 optimal weight: 4.9990 chunk 299 optimal weight: 7.9990 chunk 618 optimal weight: 7.9990 chunk 501 optimal weight: 1.9990 chunk 0 optimal weight: 6.9990 chunk 370 optimal weight: 9.9990 chunk 650 optimal weight: 6.9990 chunk 182 optimal weight: 1.9990 overall best weight: 3.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6811 moved from start: 0.8460 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.070 61800 Z= 0.255 Angle : 0.726 12.011 83175 Z= 0.360 Chirality : 0.045 0.188 8775 Planarity : 0.006 0.068 11100 Dihedral : 5.505 24.289 8625 Min Nonbonded Distance : 2.372 Molprobity Statistics. All-atom Clashscore : 7.32 Ramachandran Plot: Outliers : 0.00 % Allowed : 13.06 % Favored : 86.94 % Rotamer: Outliers : 3.20 % Allowed : 23.42 % Favored : 73.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.44 (0.10), residues: 7650 helix: 0.60 (0.14), residues: 1575 sheet: -2.21 (0.11), residues: 2250 loop : -2.20 (0.10), residues: 3825 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.007 0.002 HIS 2 66 PHE 0.032 0.002 PHE t 95 TYR 0.012 0.001 TYR 0 67 ARG 0.006 0.000 ARG 6 50 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15300 Ramachandran restraints generated. 7650 Oldfield, 0 Emsley, 7650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15300 Ramachandran restraints generated. 7650 Oldfield, 0 Emsley, 7650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1611 residues out of total 6225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 199 poor density : 1412 time to evaluate : 5.172 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 45 GLU cc_start: 0.8553 (tt0) cc_final: 0.7955 (tp30) REVERT: B 3 SER cc_start: 0.7085 (t) cc_final: 0.6846 (m) REVERT: B 69 ASP cc_start: 0.7945 (p0) cc_final: 0.7706 (p0) REVERT: C 26 CYS cc_start: 0.7149 (p) cc_final: 0.6755 (t) REVERT: C 69 ASP cc_start: 0.8247 (p0) cc_final: 0.7747 (p0) REVERT: D 69 ASP cc_start: 0.8610 (p0) cc_final: 0.7948 (p0) REVERT: D 70 GLU cc_start: 0.8491 (pm20) cc_final: 0.8213 (pm20) REVERT: D 85 MET cc_start: 0.8679 (tpp) cc_final: 0.8141 (tmm) REVERT: D 91 LYS cc_start: 0.8848 (OUTLIER) cc_final: 0.8600 (mmmt) REVERT: G 45 GLU cc_start: 0.8684 (tt0) cc_final: 0.7856 (tp30) REVERT: G 73 ASP cc_start: 0.8737 (m-30) cc_final: 0.8436 (m-30) REVERT: I 11 LEU cc_start: 0.8886 (OUTLIER) cc_final: 0.8669 (mp) REVERT: I 26 CYS cc_start: 0.6954 (p) cc_final: 0.6494 (t) REVERT: J 45 GLU cc_start: 0.8509 (tt0) cc_final: 0.7788 (tp30) REVERT: J 85 MET cc_start: 0.8809 (tpp) cc_final: 0.8329 (tmm) REVERT: K 91 LYS cc_start: 0.8449 (tppt) cc_final: 0.7955 (tmmt) REVERT: M 4 LEU cc_start: 0.8783 (OUTLIER) cc_final: 0.8278 (tm) REVERT: M 11 LEU cc_start: 0.9477 (OUTLIER) cc_final: 0.9247 (mm) REVERT: M 45 GLU cc_start: 0.8635 (tt0) cc_final: 0.7817 (tp30) REVERT: M 85 MET cc_start: 0.8835 (tpp) cc_final: 0.8258 (tmm) REVERT: M 94 ILE cc_start: 0.9334 (mp) cc_final: 0.9013 (mt) REVERT: O 87 MET cc_start: 0.8337 (mtp) cc_final: 0.8128 (mtp) REVERT: P 25 PHE cc_start: 0.8366 (t80) cc_final: 0.8034 (t80) REVERT: P 45 GLU cc_start: 0.8498 (tt0) cc_final: 0.7861 (tp30) REVERT: Q 27 CYS cc_start: 0.7435 (p) cc_final: 0.6827 (p) REVERT: R 26 CYS cc_start: 0.7266 (p) cc_final: 0.6767 (t) REVERT: S 45 GLU cc_start: 0.8494 (tt0) cc_final: 0.7844 (tp30) REVERT: T 14 GLU cc_start: 0.6654 (pm20) cc_final: 0.5743 (pt0) REVERT: T 94 ILE cc_start: 0.8884 (mp) cc_final: 0.8354 (mt) REVERT: U 26 CYS cc_start: 0.6768 (p) cc_final: 0.6334 (t) REVERT: V 25 PHE cc_start: 0.8573 (t80) cc_final: 0.7999 (t80) REVERT: V 45 GLU cc_start: 0.8536 (tt0) cc_final: 0.7847 (tp30) REVERT: W 14 GLU cc_start: 0.6616 (pm20) cc_final: 0.5427 (pt0) REVERT: X 26 CYS cc_start: 0.6848 (p) cc_final: 0.6476 (t) REVERT: Y 45 GLU cc_start: 0.8475 (tt0) cc_final: 0.7872 (tp30) REVERT: Z 14 GLU cc_start: 0.6487 (pm20) cc_final: 0.5787 (pt0) REVERT: 0 26 CYS cc_start: 0.6978 (p) cc_final: 0.6369 (t) REVERT: 1 45 GLU cc_start: 0.8621 (tt0) cc_final: 0.7904 (tp30) REVERT: 2 14 GLU cc_start: 0.6761 (pm20) cc_final: 0.5802 (pt0) REVERT: 3 26 CYS cc_start: 0.7211 (p) cc_final: 0.6352 (t) REVERT: 3 69 ASP cc_start: 0.7985 (p0) cc_final: 0.7600 (p0) REVERT: 4 45 GLU cc_start: 0.8506 (tt0) cc_final: 0.7891 (tp30) REVERT: 4 73 ASP cc_start: 0.8971 (m-30) cc_final: 0.8742 (m-30) REVERT: 5 14 GLU cc_start: 0.6778 (pm20) cc_final: 0.6020 (pt0) REVERT: 6 26 CYS cc_start: 0.6965 (p) cc_final: 0.6431 (t) REVERT: 6 69 ASP cc_start: 0.7845 (p0) cc_final: 0.7474 (p0) REVERT: 7 45 GLU cc_start: 0.8609 (tt0) cc_final: 0.7963 (tp30) REVERT: 8 14 GLU cc_start: 0.7004 (pm20) cc_final: 0.6244 (pt0) REVERT: 9 26 CYS cc_start: 0.7103 (p) cc_final: 0.6420 (t) REVERT: a 4 LEU cc_start: 0.8856 (OUTLIER) cc_final: 0.8490 (tm) REVERT: a 45 GLU cc_start: 0.8725 (tt0) cc_final: 0.7927 (tp30) REVERT: b 27 CYS cc_start: 0.7192 (p) cc_final: 0.6974 (p) REVERT: c 26 CYS cc_start: 0.7225 (p) cc_final: 0.6635 (t) REVERT: d 4 LEU cc_start: 0.8765 (OUTLIER) cc_final: 0.8327 (tm) REVERT: d 45 GLU cc_start: 0.8539 (tt0) cc_final: 0.7870 (tp30) REVERT: d 94 ILE cc_start: 0.9444 (mm) cc_final: 0.9065 (mt) REVERT: g 45 GLU cc_start: 0.8648 (tt0) cc_final: 0.8012 (tp30) REVERT: g 73 ASP cc_start: 0.8653 (m-30) cc_final: 0.8379 (m-30) REVERT: h 4 LEU cc_start: 0.8260 (OUTLIER) cc_final: 0.8000 (tm) REVERT: h 14 GLU cc_start: 0.6583 (pm20) cc_final: 0.5928 (pt0) REVERT: h 74 LEU cc_start: 0.8809 (OUTLIER) cc_final: 0.8574 (mt) REVERT: i 26 CYS cc_start: 0.7052 (p) cc_final: 0.6681 (t) REVERT: j 45 GLU cc_start: 0.8569 (tt0) cc_final: 0.8008 (tp30) REVERT: k 3 SER cc_start: 0.6873 (t) cc_final: 0.6557 (m) REVERT: k 14 GLU cc_start: 0.6647 (pm20) cc_final: 0.5708 (pt0) REVERT: l 26 CYS cc_start: 0.7044 (p) cc_final: 0.6538 (t) REVERT: m 45 GLU cc_start: 0.8589 (tt0) cc_final: 0.7804 (tp30) REVERT: m 94 ILE cc_start: 0.9470 (mp) cc_final: 0.9255 (mt) REVERT: n 14 GLU cc_start: 0.6331 (pm20) cc_final: 0.5484 (pt0) REVERT: o 26 CYS cc_start: 0.7128 (p) cc_final: 0.6621 (t) REVERT: o 69 ASP cc_start: 0.8385 (p0) cc_final: 0.8077 (p0) REVERT: p 45 GLU cc_start: 0.8483 (tt0) cc_final: 0.7915 (tp30) REVERT: p 73 ASP cc_start: 0.8750 (m-30) cc_final: 0.8325 (m-30) REVERT: q 14 GLU cc_start: 0.6390 (pm20) cc_final: 0.5794 (pt0) REVERT: r 63 PHE cc_start: 0.8399 (p90) cc_final: 0.8174 (p90) REVERT: s 45 GLU cc_start: 0.8708 (tt0) cc_final: 0.7882 (tp30) REVERT: s 85 MET cc_start: 0.8755 (tpp) cc_final: 0.8544 (tpp) REVERT: t 27 CYS cc_start: 0.7021 (p) cc_final: 0.6734 (p) REVERT: u 10 LEU cc_start: 0.8856 (OUTLIER) cc_final: 0.8654 (tt) REVERT: u 66 HIS cc_start: 0.7529 (m90) cc_final: 0.7320 (m90) REVERT: u 87 MET cc_start: 0.8336 (mtp) cc_final: 0.8114 (mtp) REVERT: v 45 GLU cc_start: 0.8576 (tt0) cc_final: 0.7917 (tp30) REVERT: w 14 GLU cc_start: 0.6306 (pm20) cc_final: 0.5731 (pt0) REVERT: w 74 LEU cc_start: 0.8744 (OUTLIER) cc_final: 0.8523 (mt) REVERT: x 4 LEU cc_start: 0.8615 (tt) cc_final: 0.8356 (tt) REVERT: y 45 GLU cc_start: 0.8663 (tt0) cc_final: 0.8048 (tp30) REVERT: y 93 ASP cc_start: 0.7956 (p0) cc_final: 0.7536 (t0) REVERT: z 14 GLU cc_start: 0.6425 (pm20) cc_final: 0.5854 (pt0) REVERT: AB 7 LYS cc_start: 0.8748 (tptt) cc_final: 0.8140 (tttp) REVERT: AB 45 GLU cc_start: 0.8519 (tt0) cc_final: 0.7686 (tp30) REVERT: AC 14 GLU cc_start: 0.6498 (pm20) cc_final: 0.5514 (pt0) REVERT: AF 3 SER cc_start: 0.6860 (t) cc_final: 0.6638 (m) REVERT: AF 10 LEU cc_start: 0.8660 (tt) cc_final: 0.8261 (tt) REVERT: AF 74 LEU cc_start: 0.8849 (OUTLIER) cc_final: 0.8637 (mt) REVERT: AI 14 GLU cc_start: 0.6489 (pm20) cc_final: 0.5906 (pt0) REVERT: AL 14 GLU cc_start: 0.6463 (pm20) cc_final: 0.5797 (pt0) outliers start: 199 outliers final: 133 residues processed: 1513 average time/residue: 0.5252 time to fit residues: 1375.1518 Evaluate side-chains 1406 residues out of total 6225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 144 poor density : 1262 time to evaluate : 5.061 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 SER Chi-restraints excluded: chain A residue 79 SER Chi-restraints excluded: chain A residue 92 ASP Chi-restraints excluded: chain B residue 47 LEU Chi-restraints excluded: chain C residue 84 THR Chi-restraints excluded: chain D residue 59 ARG Chi-restraints excluded: chain D residue 79 SER Chi-restraints excluded: chain D residue 91 LYS Chi-restraints excluded: chain E residue 85 MET Chi-restraints excluded: chain F residue 4 LEU Chi-restraints excluded: chain F residue 74 LEU Chi-restraints excluded: chain F residue 84 THR Chi-restraints excluded: chain G residue 79 SER Chi-restraints excluded: chain H residue 83 LEU Chi-restraints excluded: chain I residue 11 LEU Chi-restraints excluded: chain I residue 74 LEU Chi-restraints excluded: chain I residue 84 THR Chi-restraints excluded: chain I residue 97 ILE Chi-restraints excluded: chain K residue 97 ILE Chi-restraints excluded: chain L residue 4 LEU Chi-restraints excluded: chain L residue 10 LEU Chi-restraints excluded: chain L residue 85 MET Chi-restraints excluded: chain L residue 97 ILE Chi-restraints excluded: chain M residue 4 LEU Chi-restraints excluded: chain M residue 11 LEU Chi-restraints excluded: chain M residue 48 LEU Chi-restraints excluded: chain O residue 4 LEU Chi-restraints excluded: chain O residue 74 LEU Chi-restraints excluded: chain O residue 84 THR Chi-restraints excluded: chain P residue 80 ASP Chi-restraints excluded: chain Q residue 21 ARG Chi-restraints excluded: chain R residue 74 LEU Chi-restraints excluded: chain R residue 84 THR Chi-restraints excluded: chain R residue 92 ASP Chi-restraints excluded: chain R residue 97 ILE Chi-restraints excluded: chain S residue 3 SER Chi-restraints excluded: chain S residue 79 SER Chi-restraints excluded: chain S residue 92 ASP Chi-restraints excluded: chain T residue 4 LEU Chi-restraints excluded: chain T residue 19 GLU Chi-restraints excluded: chain T residue 47 LEU Chi-restraints excluded: chain T residue 88 SER Chi-restraints excluded: chain U residue 4 LEU Chi-restraints excluded: chain W residue 4 LEU Chi-restraints excluded: chain W residue 47 LEU Chi-restraints excluded: chain X residue 92 ASP Chi-restraints excluded: chain X residue 94 ILE Chi-restraints excluded: chain X residue 97 ILE Chi-restraints excluded: chain X residue 100 LYS Chi-restraints excluded: chain Y residue 28 SER Chi-restraints excluded: chain Y residue 79 SER Chi-restraints excluded: chain 0 residue 84 THR Chi-restraints excluded: chain 0 residue 100 LYS Chi-restraints excluded: chain 1 residue 79 SER Chi-restraints excluded: chain 2 residue 4 LEU Chi-restraints excluded: chain 3 residue 84 THR Chi-restraints excluded: chain 3 residue 92 ASP Chi-restraints excluded: chain 5 residue 6 VAL Chi-restraints excluded: chain 5 residue 44 CYS Chi-restraints excluded: chain 6 residue 4 LEU Chi-restraints excluded: chain 6 residue 49 SER Chi-restraints excluded: chain 6 residue 74 LEU Chi-restraints excluded: chain 6 residue 85 MET Chi-restraints excluded: chain 6 residue 92 ASP Chi-restraints excluded: chain 6 residue 97 ILE Chi-restraints excluded: chain 7 residue 28 SER Chi-restraints excluded: chain 9 residue 10 LEU Chi-restraints excluded: chain 9 residue 19 GLU Chi-restraints excluded: chain 9 residue 63 PHE Chi-restraints excluded: chain 9 residue 84 THR Chi-restraints excluded: chain 9 residue 92 ASP Chi-restraints excluded: chain 9 residue 96 ARG Chi-restraints excluded: chain a residue 4 LEU Chi-restraints excluded: chain c residue 44 CYS Chi-restraints excluded: chain c residue 84 THR Chi-restraints excluded: chain c residue 92 ASP Chi-restraints excluded: chain c residue 94 ILE Chi-restraints excluded: chain c residue 97 ILE Chi-restraints excluded: chain d residue 4 LEU Chi-restraints excluded: chain e residue 4 LEU Chi-restraints excluded: chain f residue 84 THR Chi-restraints excluded: chain g residue 28 SER Chi-restraints excluded: chain g residue 79 SER Chi-restraints excluded: chain h residue 4 LEU Chi-restraints excluded: chain h residue 74 LEU Chi-restraints excluded: chain i residue 10 LEU Chi-restraints excluded: chain i residue 84 THR Chi-restraints excluded: chain i residue 92 ASP Chi-restraints excluded: chain i residue 97 ILE Chi-restraints excluded: chain j residue 28 SER Chi-restraints excluded: chain j residue 79 SER Chi-restraints excluded: chain k residue 4 LEU Chi-restraints excluded: chain l residue 10 LEU Chi-restraints excluded: chain l residue 75 VAL Chi-restraints excluded: chain l residue 84 THR Chi-restraints excluded: chain l residue 92 ASP Chi-restraints excluded: chain l residue 97 ILE Chi-restraints excluded: chain m residue 28 SER Chi-restraints excluded: chain n residue 4 LEU Chi-restraints excluded: chain o residue 84 THR Chi-restraints excluded: chain o residue 92 ASP Chi-restraints excluded: chain o residue 97 ILE Chi-restraints excluded: chain p residue 75 VAL Chi-restraints excluded: chain p residue 92 ASP Chi-restraints excluded: chain q residue 4 LEU Chi-restraints excluded: chain q residue 88 SER Chi-restraints excluded: chain r residue 74 LEU Chi-restraints excluded: chain r residue 84 THR Chi-restraints excluded: chain r residue 92 ASP Chi-restraints excluded: chain r residue 97 ILE Chi-restraints excluded: chain s residue 28 SER Chi-restraints excluded: chain s residue 79 SER Chi-restraints excluded: chain t residue 47 LEU Chi-restraints excluded: chain u residue 4 LEU Chi-restraints excluded: chain u residue 10 LEU Chi-restraints excluded: chain v residue 79 SER Chi-restraints excluded: chain v residue 92 ASP Chi-restraints excluded: chain w residue 4 LEU Chi-restraints excluded: chain w residue 74 LEU Chi-restraints excluded: chain x residue 92 ASP Chi-restraints excluded: chain y residue 75 VAL Chi-restraints excluded: chain z residue 4 LEU Chi-restraints excluded: chain AB residue 79 SER Chi-restraints excluded: chain AB residue 83 LEU Chi-restraints excluded: chain AC residue 47 LEU Chi-restraints excluded: chain AC residue 59 ARG Chi-restraints excluded: chain AD residue 83 LEU Chi-restraints excluded: chain AE residue 55 PHE Chi-restraints excluded: chain AF residue 4 LEU Chi-restraints excluded: chain AF residue 59 ARG Chi-restraints excluded: chain AF residue 74 LEU Chi-restraints excluded: chain AG residue 4 LEU Chi-restraints excluded: chain AG residue 83 LEU Chi-restraints excluded: chain AH residue 4 LEU Chi-restraints excluded: chain AI residue 4 LEU Chi-restraints excluded: chain AI residue 88 SER Chi-restraints excluded: chain AJ residue 4 LEU Chi-restraints excluded: chain AJ residue 83 LEU Chi-restraints excluded: chain AK residue 4 LEU Chi-restraints excluded: chain AK residue 83 LEU Chi-restraints excluded: chain AL residue 59 ARG Chi-restraints excluded: chain AL residue 90 VAL Chi-restraints excluded: chain AM residue 4 LEU Chi-restraints excluded: chain AM residue 83 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 750 random chunks: chunk 243 optimal weight: 5.9990 chunk 652 optimal weight: 10.0000 chunk 143 optimal weight: 50.0000 chunk 425 optimal weight: 1.9990 chunk 178 optimal weight: 0.9980 chunk 725 optimal weight: 40.0000 chunk 602 optimal weight: 2.9990 chunk 335 optimal weight: 0.8980 chunk 60 optimal weight: 10.0000 chunk 240 optimal weight: 10.0000 chunk 380 optimal weight: 0.9990 overall best weight: 1.5786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 5 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 64 GLN ** AL 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6774 moved from start: 0.8719 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 61800 Z= 0.204 Angle : 0.714 11.891 83175 Z= 0.350 Chirality : 0.045 0.186 8775 Planarity : 0.006 0.066 11100 Dihedral : 5.225 23.719 8625 Min Nonbonded Distance : 2.390 Molprobity Statistics. All-atom Clashscore : 6.34 Ramachandran Plot: Outliers : 0.00 % Allowed : 13.07 % Favored : 86.93 % Rotamer: Outliers : 2.89 % Allowed : 24.59 % Favored : 72.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.22 (0.10), residues: 7650 helix: 0.96 (0.14), residues: 1575 sheet: -2.05 (0.11), residues: 2250 loop : -2.16 (0.10), residues: 3825 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.007 0.002 HIS 2 66 PHE 0.043 0.002 PHE u 25 TYR 0.012 0.001 TYR I 67 ARG 0.010 0.000 ARG y 59 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15300 Ramachandran restraints generated. 7650 Oldfield, 0 Emsley, 7650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15300 Ramachandran restraints generated. 7650 Oldfield, 0 Emsley, 7650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1580 residues out of total 6225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 180 poor density : 1400 time to evaluate : 5.161 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 45 GLU cc_start: 0.8476 (tt0) cc_final: 0.7833 (tp30) REVERT: B 14 GLU cc_start: 0.6171 (pm20) cc_final: 0.5775 (pt0) REVERT: C 69 ASP cc_start: 0.8229 (p0) cc_final: 0.7878 (p0) REVERT: D 69 ASP cc_start: 0.8402 (p0) cc_final: 0.7589 (p0) REVERT: D 85 MET cc_start: 0.8519 (tpp) cc_final: 0.8149 (tmm) REVERT: D 91 LYS cc_start: 0.8785 (OUTLIER) cc_final: 0.8561 (mmmt) REVERT: F 13 LYS cc_start: 0.7087 (tptt) cc_final: 0.6661 (tptt) REVERT: F 59 ARG cc_start: 0.7825 (ptp-170) cc_final: 0.7579 (ptp-170) REVERT: G 45 GLU cc_start: 0.8606 (tt0) cc_final: 0.7825 (tp30) REVERT: G 73 ASP cc_start: 0.8763 (m-30) cc_final: 0.8474 (m-30) REVERT: I 26 CYS cc_start: 0.6880 (p) cc_final: 0.6463 (t) REVERT: J 45 GLU cc_start: 0.8381 (tt0) cc_final: 0.7738 (tp30) REVERT: J 85 MET cc_start: 0.8721 (tpp) cc_final: 0.8396 (tmm) REVERT: K 69 ASP cc_start: 0.7394 (p0) cc_final: 0.7030 (p0) REVERT: M 4 LEU cc_start: 0.8795 (OUTLIER) cc_final: 0.8249 (tm) REVERT: M 45 GLU cc_start: 0.8564 (tt0) cc_final: 0.7836 (tp30) REVERT: M 85 MET cc_start: 0.8768 (tpp) cc_final: 0.8370 (tmm) REVERT: M 94 ILE cc_start: 0.9343 (mp) cc_final: 0.9089 (mt) REVERT: N 94 ILE cc_start: 0.8889 (mp) cc_final: 0.8420 (mt) REVERT: O 26 CYS cc_start: 0.7063 (p) cc_final: 0.6705 (t) REVERT: P 25 PHE cc_start: 0.8275 (t80) cc_final: 0.8025 (t80) REVERT: P 45 GLU cc_start: 0.8429 (tt0) cc_final: 0.7707 (tp30) REVERT: P 73 ASP cc_start: 0.8526 (m-30) cc_final: 0.8222 (m-30) REVERT: Q 14 GLU cc_start: 0.6695 (pm20) cc_final: 0.5611 (pt0) REVERT: Q 27 CYS cc_start: 0.6670 (p) cc_final: 0.6382 (p) REVERT: R 26 CYS cc_start: 0.7208 (p) cc_final: 0.6722 (t) REVERT: S 45 GLU cc_start: 0.8436 (tt0) cc_final: 0.7802 (tp30) REVERT: S 85 MET cc_start: 0.8780 (tpp) cc_final: 0.8276 (tmm) REVERT: T 14 GLU cc_start: 0.6656 (pm20) cc_final: 0.5956 (pt0) REVERT: T 94 ILE cc_start: 0.8901 (mp) cc_final: 0.8438 (mt) REVERT: V 25 PHE cc_start: 0.8554 (t80) cc_final: 0.8034 (t80) REVERT: V 45 GLU cc_start: 0.8424 (tt0) cc_final: 0.7746 (tp30) REVERT: W 14 GLU cc_start: 0.6519 (pm20) cc_final: 0.5431 (pt0) REVERT: W 87 MET cc_start: 0.7656 (tpp) cc_final: 0.7448 (ttm) REVERT: X 26 CYS cc_start: 0.6993 (p) cc_final: 0.6576 (t) REVERT: Y 45 GLU cc_start: 0.8352 (tt0) cc_final: 0.7758 (tp30) REVERT: Z 14 GLU cc_start: 0.6445 (pm20) cc_final: 0.5656 (pt0) REVERT: 0 26 CYS cc_start: 0.6914 (p) cc_final: 0.6409 (t) REVERT: 1 45 GLU cc_start: 0.8530 (tt0) cc_final: 0.7800 (tp30) REVERT: 1 85 MET cc_start: 0.8704 (tpp) cc_final: 0.8343 (tmm) REVERT: 2 14 GLU cc_start: 0.6668 (pm20) cc_final: 0.5825 (pt0) REVERT: 3 26 CYS cc_start: 0.7022 (p) cc_final: 0.6213 (t) REVERT: 3 69 ASP cc_start: 0.7833 (p0) cc_final: 0.7611 (p0) REVERT: 4 25 PHE cc_start: 0.8445 (t80) cc_final: 0.8149 (t80) REVERT: 4 45 GLU cc_start: 0.8393 (tt0) cc_final: 0.7754 (tp30) REVERT: 4 59 ARG cc_start: 0.8222 (ptm160) cc_final: 0.7917 (ptm160) REVERT: 4 73 ASP cc_start: 0.9007 (m-30) cc_final: 0.8747 (m-30) REVERT: 5 14 GLU cc_start: 0.6696 (pm20) cc_final: 0.5996 (pt0) REVERT: 6 26 CYS cc_start: 0.7022 (p) cc_final: 0.6532 (t) REVERT: 7 45 GLU cc_start: 0.8484 (tt0) cc_final: 0.7886 (tp30) REVERT: 7 85 MET cc_start: 0.8729 (tpp) cc_final: 0.8243 (tmm) REVERT: 9 26 CYS cc_start: 0.6981 (p) cc_final: 0.6403 (t) REVERT: a 4 LEU cc_start: 0.8844 (OUTLIER) cc_final: 0.8534 (tm) REVERT: a 45 GLU cc_start: 0.8643 (tt0) cc_final: 0.7840 (tp30) REVERT: b 14 GLU cc_start: 0.5999 (pm20) cc_final: 0.5442 (pt0) REVERT: c 26 CYS cc_start: 0.7263 (p) cc_final: 0.6698 (t) REVERT: d 4 LEU cc_start: 0.8820 (OUTLIER) cc_final: 0.8375 (tm) REVERT: d 45 GLU cc_start: 0.8397 (tt0) cc_final: 0.7733 (tp30) REVERT: d 94 ILE cc_start: 0.9414 (mm) cc_final: 0.9080 (mt) REVERT: e 14 GLU cc_start: 0.6553 (pm20) cc_final: 0.5812 (pt0) REVERT: f 26 CYS cc_start: 0.7283 (p) cc_final: 0.6654 (t) REVERT: f 69 ASP cc_start: 0.7858 (p0) cc_final: 0.7568 (p0) REVERT: g 25 PHE cc_start: 0.8555 (t80) cc_final: 0.8033 (t80) REVERT: g 45 GLU cc_start: 0.8571 (tt0) cc_final: 0.7911 (tp30) REVERT: g 73 ASP cc_start: 0.8681 (m-30) cc_final: 0.8425 (m-30) REVERT: h 14 GLU cc_start: 0.6721 (pm20) cc_final: 0.6166 (pt0) REVERT: i 26 CYS cc_start: 0.7087 (p) cc_final: 0.6799 (t) REVERT: j 45 GLU cc_start: 0.8487 (tt0) cc_final: 0.7984 (tp30) REVERT: k 3 SER cc_start: 0.6897 (t) cc_final: 0.6688 (m) REVERT: k 14 GLU cc_start: 0.6359 (pm20) cc_final: 0.5788 (pt0) REVERT: l 26 CYS cc_start: 0.7038 (p) cc_final: 0.6636 (t) REVERT: m 45 GLU cc_start: 0.8540 (tt0) cc_final: 0.7903 (tp30) REVERT: n 14 GLU cc_start: 0.6422 (pm20) cc_final: 0.5819 (pt0) REVERT: o 26 CYS cc_start: 0.7143 (p) cc_final: 0.6638 (t) REVERT: o 69 ASP cc_start: 0.8348 (p0) cc_final: 0.8110 (p0) REVERT: p 45 GLU cc_start: 0.8430 (tt0) cc_final: 0.7830 (tp30) REVERT: p 73 ASP cc_start: 0.8632 (m-30) cc_final: 0.8344 (m-30) REVERT: p 85 MET cc_start: 0.8676 (tpp) cc_final: 0.8169 (tmm) REVERT: q 14 GLU cc_start: 0.6449 (pm20) cc_final: 0.5932 (pt0) REVERT: s 45 GLU cc_start: 0.8629 (tt0) cc_final: 0.7948 (tp30) REVERT: s 85 MET cc_start: 0.8650 (tpp) cc_final: 0.8417 (tmm) REVERT: t 14 GLU cc_start: 0.6381 (pm20) cc_final: 0.5672 (pt0) REVERT: t 27 CYS cc_start: 0.6914 (p) cc_final: 0.6435 (p) REVERT: v 45 GLU cc_start: 0.8461 (tt0) cc_final: 0.7809 (tp30) REVERT: x 4 LEU cc_start: 0.8589 (tt) cc_final: 0.8382 (tt) REVERT: y 45 GLU cc_start: 0.8600 (tt0) cc_final: 0.8017 (tp30) REVERT: y 75 VAL cc_start: 0.9286 (OUTLIER) cc_final: 0.9084 (p) REVERT: y 93 ASP cc_start: 0.7886 (p0) cc_final: 0.7525 (t0) REVERT: z 14 GLU cc_start: 0.6639 (pm20) cc_final: 0.5954 (pt0) REVERT: AB 7 LYS cc_start: 0.8728 (tptt) cc_final: 0.8050 (tttp) REVERT: AB 45 GLU cc_start: 0.8450 (tt0) cc_final: 0.7904 (tm-30) REVERT: AC 14 GLU cc_start: 0.6629 (pm20) cc_final: 0.5668 (pt0) REVERT: AF 3 SER cc_start: 0.6864 (t) cc_final: 0.6616 (m) REVERT: AF 14 GLU cc_start: 0.6453 (pm20) cc_final: 0.6025 (pt0) REVERT: AI 14 GLU cc_start: 0.6559 (pm20) cc_final: 0.5989 (pt0) REVERT: AL 14 GLU cc_start: 0.6334 (pm20) cc_final: 0.5781 (pt0) outliers start: 180 outliers final: 130 residues processed: 1491 average time/residue: 0.5184 time to fit residues: 1339.0860 Evaluate side-chains 1383 residues out of total 6225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 135 poor density : 1248 time to evaluate : 5.054 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 SER Chi-restraints excluded: chain A residue 79 SER Chi-restraints excluded: chain A residue 92 ASP Chi-restraints excluded: chain B residue 47 LEU Chi-restraints excluded: chain C residue 84 THR Chi-restraints excluded: chain D residue 91 LYS Chi-restraints excluded: chain E residue 85 MET Chi-restraints excluded: chain F residue 74 LEU Chi-restraints excluded: chain F residue 84 THR Chi-restraints excluded: chain G residue 79 SER Chi-restraints excluded: chain G residue 92 ASP Chi-restraints excluded: chain I residue 74 LEU Chi-restraints excluded: chain I residue 84 THR Chi-restraints excluded: chain I residue 92 ASP Chi-restraints excluded: chain I residue 97 ILE Chi-restraints excluded: chain J residue 79 SER Chi-restraints excluded: chain K residue 92 ASP Chi-restraints excluded: chain K residue 97 ILE Chi-restraints excluded: chain L residue 84 THR Chi-restraints excluded: chain L residue 85 MET Chi-restraints excluded: chain L residue 92 ASP Chi-restraints excluded: chain L residue 97 ILE Chi-restraints excluded: chain M residue 4 LEU Chi-restraints excluded: chain M residue 48 LEU Chi-restraints excluded: chain O residue 74 LEU Chi-restraints excluded: chain O residue 83 LEU Chi-restraints excluded: chain O residue 84 THR Chi-restraints excluded: chain O residue 92 ASP Chi-restraints excluded: chain P residue 79 SER Chi-restraints excluded: chain P residue 80 ASP Chi-restraints excluded: chain Q residue 4 LEU Chi-restraints excluded: chain Q residue 21 ARG Chi-restraints excluded: chain R residue 4 LEU Chi-restraints excluded: chain R residue 74 LEU Chi-restraints excluded: chain R residue 84 THR Chi-restraints excluded: chain R residue 91 LYS Chi-restraints excluded: chain R residue 92 ASP Chi-restraints excluded: chain R residue 97 ILE Chi-restraints excluded: chain S residue 92 ASP Chi-restraints excluded: chain T residue 4 LEU Chi-restraints excluded: chain U residue 11 LEU Chi-restraints excluded: chain U residue 84 THR Chi-restraints excluded: chain V residue 92 ASP Chi-restraints excluded: chain W residue 4 LEU Chi-restraints excluded: chain W residue 47 LEU Chi-restraints excluded: chain W residue 59 ARG Chi-restraints excluded: chain X residue 84 THR Chi-restraints excluded: chain X residue 92 ASP Chi-restraints excluded: chain X residue 97 ILE Chi-restraints excluded: chain X residue 100 LYS Chi-restraints excluded: chain Y residue 28 SER Chi-restraints excluded: chain 0 residue 4 LEU Chi-restraints excluded: chain 0 residue 84 THR Chi-restraints excluded: chain 0 residue 92 ASP Chi-restraints excluded: chain 1 residue 4 LEU Chi-restraints excluded: chain 1 residue 79 SER Chi-restraints excluded: chain 2 residue 59 ARG Chi-restraints excluded: chain 3 residue 84 THR Chi-restraints excluded: chain 3 residue 92 ASP Chi-restraints excluded: chain 5 residue 6 VAL Chi-restraints excluded: chain 6 residue 74 LEU Chi-restraints excluded: chain 6 residue 84 THR Chi-restraints excluded: chain 6 residue 85 MET Chi-restraints excluded: chain 6 residue 92 ASP Chi-restraints excluded: chain 7 residue 28 SER Chi-restraints excluded: chain 9 residue 4 LEU Chi-restraints excluded: chain 9 residue 63 PHE Chi-restraints excluded: chain 9 residue 74 LEU Chi-restraints excluded: chain 9 residue 84 THR Chi-restraints excluded: chain 9 residue 92 ASP Chi-restraints excluded: chain a residue 4 LEU Chi-restraints excluded: chain a residue 92 ASP Chi-restraints excluded: chain c residue 44 CYS Chi-restraints excluded: chain c residue 84 THR Chi-restraints excluded: chain c residue 92 ASP Chi-restraints excluded: chain d residue 4 LEU Chi-restraints excluded: chain e residue 4 LEU Chi-restraints excluded: chain f residue 74 LEU Chi-restraints excluded: chain f residue 83 LEU Chi-restraints excluded: chain f residue 84 THR Chi-restraints excluded: chain g residue 11 LEU Chi-restraints excluded: chain g residue 28 SER Chi-restraints excluded: chain h residue 4 LEU Chi-restraints excluded: chain h residue 10 LEU Chi-restraints excluded: chain i residue 10 LEU Chi-restraints excluded: chain i residue 84 THR Chi-restraints excluded: chain i residue 92 ASP Chi-restraints excluded: chain i residue 97 ILE Chi-restraints excluded: chain j residue 28 SER Chi-restraints excluded: chain k residue 4 LEU Chi-restraints excluded: chain k residue 11 LEU Chi-restraints excluded: chain l residue 10 LEU Chi-restraints excluded: chain l residue 84 THR Chi-restraints excluded: chain l residue 92 ASP Chi-restraints excluded: chain l residue 97 ILE Chi-restraints excluded: chain m residue 28 SER Chi-restraints excluded: chain n residue 4 LEU Chi-restraints excluded: chain o residue 84 THR Chi-restraints excluded: chain o residue 92 ASP Chi-restraints excluded: chain p residue 75 VAL Chi-restraints excluded: chain p residue 79 SER Chi-restraints excluded: chain p residue 92 ASP Chi-restraints excluded: chain q residue 4 LEU Chi-restraints excluded: chain q residue 88 SER Chi-restraints excluded: chain r residue 74 LEU Chi-restraints excluded: chain r residue 84 THR Chi-restraints excluded: chain r residue 92 ASP Chi-restraints excluded: chain s residue 28 SER Chi-restraints excluded: chain u residue 10 LEU Chi-restraints excluded: chain u residue 92 ASP Chi-restraints excluded: chain v residue 28 SER Chi-restraints excluded: chain v residue 92 ASP Chi-restraints excluded: chain w residue 4 LEU Chi-restraints excluded: chain x residue 92 ASP Chi-restraints excluded: chain y residue 75 VAL Chi-restraints excluded: chain z residue 4 LEU Chi-restraints excluded: chain AB residue 83 LEU Chi-restraints excluded: chain AC residue 4 LEU Chi-restraints excluded: chain AC residue 47 LEU Chi-restraints excluded: chain AC residue 59 ARG Chi-restraints excluded: chain AD residue 83 LEU Chi-restraints excluded: chain AE residue 55 PHE Chi-restraints excluded: chain AF residue 4 LEU Chi-restraints excluded: chain AF residue 71 ASP Chi-restraints excluded: chain AG residue 4 LEU Chi-restraints excluded: chain AG residue 83 LEU Chi-restraints excluded: chain AH residue 4 LEU Chi-restraints excluded: chain AI residue 4 LEU Chi-restraints excluded: chain AI residue 88 SER Chi-restraints excluded: chain AJ residue 4 LEU Chi-restraints excluded: chain AJ residue 83 LEU Chi-restraints excluded: chain AK residue 4 LEU Chi-restraints excluded: chain AK residue 83 LEU Chi-restraints excluded: chain AM residue 4 LEU Chi-restraints excluded: chain AM residue 83 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 750 random chunks: chunk 699 optimal weight: 8.9990 chunk 81 optimal weight: 7.9990 chunk 413 optimal weight: 40.0000 chunk 529 optimal weight: 9.9990 chunk 410 optimal weight: 10.0000 chunk 610 optimal weight: 20.0000 chunk 405 optimal weight: 7.9990 chunk 722 optimal weight: 50.0000 chunk 452 optimal weight: 3.9990 chunk 440 optimal weight: 8.9990 chunk 333 optimal weight: 0.7980 overall best weight: 5.9588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6909 moved from start: 0.9424 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.055 61800 Z= 0.357 Angle : 0.781 13.380 83175 Z= 0.389 Chirality : 0.048 0.183 8775 Planarity : 0.006 0.066 11100 Dihedral : 5.569 24.486 8625 Min Nonbonded Distance : 2.401 Molprobity Statistics. All-atom Clashscore : 9.15 Ramachandran Plot: Outliers : 0.00 % Allowed : 13.82 % Favored : 86.18 % Rotamer: Outliers : 3.15 % Allowed : 25.94 % Favored : 70.91 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.27 (0.10), residues: 7650 helix: 0.93 (0.14), residues: 1575 sheet: -2.22 (0.11), residues: 2175 loop : -2.12 (0.10), residues: 3900 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.008 0.003 HIS Z 66 PHE 0.031 0.002 PHEAI 95 TYR 0.017 0.002 TYR w 89 ARG 0.011 0.001 ARG q 46 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15300 Ramachandran restraints generated. 7650 Oldfield, 0 Emsley, 7650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15300 Ramachandran restraints generated. 7650 Oldfield, 0 Emsley, 7650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1509 residues out of total 6225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 196 poor density : 1313 time to evaluate : 5.041 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 45 GLU cc_start: 0.8743 (tt0) cc_final: 0.8117 (tp30) REVERT: B 14 GLU cc_start: 0.6557 (pm20) cc_final: 0.6045 (pt0) REVERT: C 69 ASP cc_start: 0.8188 (p0) cc_final: 0.7896 (p0) REVERT: D 85 MET cc_start: 0.8653 (tpp) cc_final: 0.8105 (tmm) REVERT: D 91 LYS cc_start: 0.9042 (OUTLIER) cc_final: 0.8795 (mmmt) REVERT: D 94 ILE cc_start: 0.9616 (mm) cc_final: 0.9292 (mt) REVERT: D 101 GLU cc_start: 0.6924 (tm-30) cc_final: 0.6659 (tm-30) REVERT: F 59 ARG cc_start: 0.7988 (ptp-170) cc_final: 0.7758 (ptp-170) REVERT: G 45 GLU cc_start: 0.8704 (tt0) cc_final: 0.7931 (tp30) REVERT: I 26 CYS cc_start: 0.7100 (p) cc_final: 0.6808 (t) REVERT: J 45 GLU cc_start: 0.8668 (tt0) cc_final: 0.7968 (tp30) REVERT: J 85 MET cc_start: 0.8760 (tpp) cc_final: 0.8344 (tmm) REVERT: M 4 LEU cc_start: 0.8864 (OUTLIER) cc_final: 0.8461 (tm) REVERT: M 45 GLU cc_start: 0.8728 (tt0) cc_final: 0.8024 (tp30) REVERT: M 85 MET cc_start: 0.8842 (tpp) cc_final: 0.8294 (tmm) REVERT: N 94 ILE cc_start: 0.8863 (mp) cc_final: 0.8506 (mt) REVERT: O 26 CYS cc_start: 0.6951 (p) cc_final: 0.6585 (t) REVERT: P 45 GLU cc_start: 0.8567 (tt0) cc_final: 0.7900 (tp30) REVERT: Q 14 GLU cc_start: 0.6771 (pm20) cc_final: 0.5608 (pt0) REVERT: Q 69 ASP cc_start: 0.7711 (p0) cc_final: 0.7471 (p0) REVERT: R 26 CYS cc_start: 0.7375 (p) cc_final: 0.6883 (t) REVERT: S 45 GLU cc_start: 0.8689 (tt0) cc_final: 0.8025 (tp30) REVERT: S 85 MET cc_start: 0.8835 (tpp) cc_final: 0.8249 (tmm) REVERT: T 94 ILE cc_start: 0.8993 (mp) cc_final: 0.8580 (mt) REVERT: U 26 CYS cc_start: 0.6894 (p) cc_final: 0.6280 (t) REVERT: V 45 GLU cc_start: 0.8655 (tt0) cc_final: 0.7951 (tp30) REVERT: W 14 GLU cc_start: 0.6312 (pm20) cc_final: 0.5633 (pt0) REVERT: Y 45 GLU cc_start: 0.8578 (tt0) cc_final: 0.7970 (tp30) REVERT: Z 14 GLU cc_start: 0.6724 (pm20) cc_final: 0.5864 (pt0) REVERT: 0 26 CYS cc_start: 0.7139 (p) cc_final: 0.6759 (t) REVERT: 1 45 GLU cc_start: 0.8693 (tt0) cc_final: 0.8016 (tp30) REVERT: 3 26 CYS cc_start: 0.7117 (p) cc_final: 0.6743 (t) REVERT: 4 45 GLU cc_start: 0.8566 (tt0) cc_final: 0.8039 (tp30) REVERT: 4 73 ASP cc_start: 0.8936 (m-30) cc_final: 0.8691 (m-30) REVERT: 6 26 CYS cc_start: 0.6907 (p) cc_final: 0.6604 (t) REVERT: 7 45 GLU cc_start: 0.8693 (tt0) cc_final: 0.8026 (tp30) REVERT: 7 91 LYS cc_start: 0.9145 (mmmt) cc_final: 0.8882 (mmmt) REVERT: 8 14 GLU cc_start: 0.6476 (pm20) cc_final: 0.6114 (pt0) REVERT: 9 26 CYS cc_start: 0.7058 (p) cc_final: 0.6517 (t) REVERT: a 4 LEU cc_start: 0.8865 (OUTLIER) cc_final: 0.8598 (tm) REVERT: a 45 GLU cc_start: 0.8762 (tt0) cc_final: 0.7982 (tp30) REVERT: b 14 GLU cc_start: 0.6237 (pm20) cc_final: 0.5480 (pt0) REVERT: c 26 CYS cc_start: 0.7137 (p) cc_final: 0.6910 (t) REVERT: c 83 LEU cc_start: 0.9013 (OUTLIER) cc_final: 0.8476 (tm) REVERT: d 45 GLU cc_start: 0.8611 (tt0) cc_final: 0.7935 (tp30) REVERT: d 94 ILE cc_start: 0.9558 (mm) cc_final: 0.9246 (mt) REVERT: e 14 GLU cc_start: 0.6731 (pm20) cc_final: 0.6051 (pt0) REVERT: e 94 ILE cc_start: 0.8923 (mm) cc_final: 0.8579 (mt) REVERT: f 26 CYS cc_start: 0.7315 (p) cc_final: 0.6627 (t) REVERT: f 69 ASP cc_start: 0.8128 (p0) cc_final: 0.7770 (p0) REVERT: g 45 GLU cc_start: 0.8689 (tt0) cc_final: 0.8075 (tp30) REVERT: g 73 ASP cc_start: 0.8769 (m-30) cc_final: 0.8452 (m-30) REVERT: h 10 LEU cc_start: 0.8776 (OUTLIER) cc_final: 0.8496 (tt) REVERT: i 26 CYS cc_start: 0.7318 (p) cc_final: 0.6832 (t) REVERT: j 45 GLU cc_start: 0.8690 (tt0) cc_final: 0.8125 (tp30) REVERT: j 91 LYS cc_start: 0.9029 (mmmt) cc_final: 0.8698 (mmmt) REVERT: l 26 CYS cc_start: 0.7374 (p) cc_final: 0.6937 (t) REVERT: m 45 GLU cc_start: 0.8652 (tt0) cc_final: 0.7999 (tp30) REVERT: n 14 GLU cc_start: 0.6355 (pm20) cc_final: 0.5582 (pt0) REVERT: n 80 ASP cc_start: 0.7526 (t0) cc_final: 0.7253 (t0) REVERT: o 26 CYS cc_start: 0.7258 (p) cc_final: 0.6833 (t) REVERT: p 45 GLU cc_start: 0.8633 (tt0) cc_final: 0.8029 (tp30) REVERT: p 73 ASP cc_start: 0.8803 (m-30) cc_final: 0.8423 (m-30) REVERT: p 85 MET cc_start: 0.8861 (tpp) cc_final: 0.8270 (tmm) REVERT: q 14 GLU cc_start: 0.6603 (pm20) cc_final: 0.6091 (pt0) REVERT: r 26 CYS cc_start: 0.7477 (OUTLIER) cc_final: 0.6842 (t) REVERT: s 45 GLU cc_start: 0.8736 (tt0) cc_final: 0.8041 (tp30) REVERT: s 94 ILE cc_start: 0.9580 (mm) cc_final: 0.9341 (mt) REVERT: v 45 GLU cc_start: 0.8575 (tt0) cc_final: 0.7971 (tp30) REVERT: w 14 GLU cc_start: 0.6399 (pm20) cc_final: 0.5686 (pt0) REVERT: w 80 ASP cc_start: 0.7206 (t0) cc_final: 0.7006 (t0) REVERT: y 45 GLU cc_start: 0.8701 (tt0) cc_final: 0.8231 (tp30) REVERT: y 93 ASP cc_start: 0.8058 (p0) cc_final: 0.7713 (t0) REVERT: z 14 GLU cc_start: 0.7069 (pm20) cc_final: 0.5975 (pt0) REVERT: z 80 ASP cc_start: 0.7323 (t0) cc_final: 0.7078 (t0) REVERT: AB 7 LYS cc_start: 0.8758 (tptt) cc_final: 0.8162 (tttp) REVERT: AB 45 GLU cc_start: 0.8585 (tt0) cc_final: 0.7949 (tp30) REVERT: AC 80 ASP cc_start: 0.7232 (t0) cc_final: 0.6952 (t0) REVERT: AC 94 ILE cc_start: 0.8901 (mm) cc_final: 0.8553 (mt) REVERT: AF 3 SER cc_start: 0.6972 (t) cc_final: 0.6734 (m) REVERT: AF 14 GLU cc_start: 0.6549 (pm20) cc_final: 0.6047 (pt0) REVERT: AI 14 GLU cc_start: 0.6720 (pm20) cc_final: 0.6128 (pt0) outliers start: 196 outliers final: 139 residues processed: 1434 average time/residue: 0.5150 time to fit residues: 1281.3908 Evaluate side-chains 1348 residues out of total 6225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 145 poor density : 1203 time to evaluate : 6.651 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 SER Chi-restraints excluded: chain A residue 79 SER Chi-restraints excluded: chain A residue 92 ASP Chi-restraints excluded: chain B residue 47 LEU Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain C residue 4 LEU Chi-restraints excluded: chain C residue 84 THR Chi-restraints excluded: chain D residue 79 SER Chi-restraints excluded: chain D residue 91 LYS Chi-restraints excluded: chain E residue 85 MET Chi-restraints excluded: chain F residue 3 SER Chi-restraints excluded: chain F residue 4 LEU Chi-restraints excluded: chain F residue 11 LEU Chi-restraints excluded: chain F residue 74 LEU Chi-restraints excluded: chain F residue 83 LEU Chi-restraints excluded: chain F residue 84 THR Chi-restraints excluded: chain G residue 79 SER Chi-restraints excluded: chain I residue 84 THR Chi-restraints excluded: chain I residue 92 ASP Chi-restraints excluded: chain I residue 97 ILE Chi-restraints excluded: chain J residue 79 SER Chi-restraints excluded: chain K residue 97 ILE Chi-restraints excluded: chain L residue 4 LEU Chi-restraints excluded: chain L residue 10 LEU Chi-restraints excluded: chain L residue 28 SER Chi-restraints excluded: chain L residue 84 THR Chi-restraints excluded: chain L residue 85 MET Chi-restraints excluded: chain L residue 92 ASP Chi-restraints excluded: chain M residue 4 LEU Chi-restraints excluded: chain M residue 48 LEU Chi-restraints excluded: chain M residue 79 SER Chi-restraints excluded: chain O residue 74 LEU Chi-restraints excluded: chain O residue 84 THR Chi-restraints excluded: chain O residue 96 ARG Chi-restraints excluded: chain P residue 79 SER Chi-restraints excluded: chain Q residue 4 LEU Chi-restraints excluded: chain R residue 4 LEU Chi-restraints excluded: chain R residue 74 LEU Chi-restraints excluded: chain R residue 84 THR Chi-restraints excluded: chain R residue 92 ASP Chi-restraints excluded: chain R residue 97 ILE Chi-restraints excluded: chain S residue 79 SER Chi-restraints excluded: chain T residue 4 LEU Chi-restraints excluded: chain T residue 19 GLU Chi-restraints excluded: chain T residue 47 LEU Chi-restraints excluded: chain U residue 11 LEU Chi-restraints excluded: chain U residue 84 THR Chi-restraints excluded: chain V residue 75 VAL Chi-restraints excluded: chain V residue 79 SER Chi-restraints excluded: chain W residue 4 LEU Chi-restraints excluded: chain X residue 84 THR Chi-restraints excluded: chain X residue 92 ASP Chi-restraints excluded: chain X residue 97 ILE Chi-restraints excluded: chain X residue 100 LYS Chi-restraints excluded: chain Y residue 28 SER Chi-restraints excluded: chain Y residue 79 SER Chi-restraints excluded: chain 0 residue 4 LEU Chi-restraints excluded: chain 0 residue 84 THR Chi-restraints excluded: chain 0 residue 92 ASP Chi-restraints excluded: chain 1 residue 79 SER Chi-restraints excluded: chain 2 residue 59 ARG Chi-restraints excluded: chain 3 residue 84 THR Chi-restraints excluded: chain 4 residue 75 VAL Chi-restraints excluded: chain 4 residue 79 SER Chi-restraints excluded: chain 4 residue 92 ASP Chi-restraints excluded: chain 5 residue 6 VAL Chi-restraints excluded: chain 5 residue 44 CYS Chi-restraints excluded: chain 6 residue 4 LEU Chi-restraints excluded: chain 6 residue 75 VAL Chi-restraints excluded: chain 6 residue 84 THR Chi-restraints excluded: chain 6 residue 85 MET Chi-restraints excluded: chain 6 residue 92 ASP Chi-restraints excluded: chain 7 residue 28 SER Chi-restraints excluded: chain 8 residue 83 LEU Chi-restraints excluded: chain 9 residue 4 LEU Chi-restraints excluded: chain 9 residue 19 GLU Chi-restraints excluded: chain 9 residue 63 PHE Chi-restraints excluded: chain 9 residue 74 LEU Chi-restraints excluded: chain 9 residue 84 THR Chi-restraints excluded: chain a residue 4 LEU Chi-restraints excluded: chain b residue 47 LEU Chi-restraints excluded: chain c residue 74 LEU Chi-restraints excluded: chain c residue 83 LEU Chi-restraints excluded: chain c residue 84 THR Chi-restraints excluded: chain c residue 92 ASP Chi-restraints excluded: chain d residue 4 LEU Chi-restraints excluded: chain e residue 4 LEU Chi-restraints excluded: chain f residue 4 LEU Chi-restraints excluded: chain f residue 74 LEU Chi-restraints excluded: chain f residue 83 LEU Chi-restraints excluded: chain f residue 84 THR Chi-restraints excluded: chain g residue 11 LEU Chi-restraints excluded: chain g residue 79 SER Chi-restraints excluded: chain g residue 92 ASP Chi-restraints excluded: chain h residue 10 LEU Chi-restraints excluded: chain i residue 19 GLU Chi-restraints excluded: chain i residue 84 THR Chi-restraints excluded: chain i residue 85 MET Chi-restraints excluded: chain i residue 92 ASP Chi-restraints excluded: chain i residue 97 ILE Chi-restraints excluded: chain j residue 28 SER Chi-restraints excluded: chain j residue 79 SER Chi-restraints excluded: chain k residue 11 LEU Chi-restraints excluded: chain k residue 44 CYS Chi-restraints excluded: chain k residue 47 LEU Chi-restraints excluded: chain l residue 75 VAL Chi-restraints excluded: chain l residue 84 THR Chi-restraints excluded: chain m residue 28 SER Chi-restraints excluded: chain m residue 79 SER Chi-restraints excluded: chain n residue 4 LEU Chi-restraints excluded: chain o residue 84 THR Chi-restraints excluded: chain o residue 92 ASP Chi-restraints excluded: chain p residue 75 VAL Chi-restraints excluded: chain p residue 79 SER Chi-restraints excluded: chain p residue 92 ASP Chi-restraints excluded: chain q residue 4 LEU Chi-restraints excluded: chain q residue 88 SER Chi-restraints excluded: chain r residue 26 CYS Chi-restraints excluded: chain r residue 74 LEU Chi-restraints excluded: chain r residue 84 THR Chi-restraints excluded: chain r residue 92 ASP Chi-restraints excluded: chain s residue 28 SER Chi-restraints excluded: chain s residue 79 SER Chi-restraints excluded: chain t residue 4 LEU Chi-restraints excluded: chain v residue 79 SER Chi-restraints excluded: chain v residue 92 ASP Chi-restraints excluded: chain x residue 92 ASP Chi-restraints excluded: chain y residue 75 VAL Chi-restraints excluded: chain y residue 79 SER Chi-restraints excluded: chain z residue 4 LEU Chi-restraints excluded: chain AB residue 79 SER Chi-restraints excluded: chain AB residue 83 LEU Chi-restraints excluded: chain AC residue 47 LEU Chi-restraints excluded: chain AF residue 4 LEU Chi-restraints excluded: chain AF residue 59 ARG Chi-restraints excluded: chain AG residue 4 LEU Chi-restraints excluded: chain AG residue 83 LEU Chi-restraints excluded: chain AH residue 4 LEU Chi-restraints excluded: chain AI residue 4 LEU Chi-restraints excluded: chain AJ residue 4 LEU Chi-restraints excluded: chain AJ residue 83 LEU Chi-restraints excluded: chain AK residue 4 LEU Chi-restraints excluded: chain AK residue 83 LEU Chi-restraints excluded: chain AM residue 4 LEU Chi-restraints excluded: chain AM residue 83 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 750 random chunks: chunk 447 optimal weight: 6.9990 chunk 288 optimal weight: 8.9990 chunk 431 optimal weight: 20.0000 chunk 217 optimal weight: 4.9990 chunk 142 optimal weight: 0.7980 chunk 140 optimal weight: 6.9990 chunk 459 optimal weight: 6.9990 chunk 492 optimal weight: 20.0000 chunk 357 optimal weight: 4.9990 chunk 67 optimal weight: 5.9990 chunk 568 optimal weight: 0.6980 overall best weight: 3.4986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 5 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6873 moved from start: 0.9645 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.042 61800 Z= 0.260 Angle : 0.764 13.664 83175 Z= 0.375 Chirality : 0.046 0.190 8775 Planarity : 0.006 0.066 11100 Dihedral : 5.346 23.890 8625 Min Nonbonded Distance : 2.423 Molprobity Statistics. All-atom Clashscore : 7.92 Ramachandran Plot: Outliers : 0.00 % Allowed : 12.34 % Favored : 87.66 % Rotamer: Outliers : 2.80 % Allowed : 27.29 % Favored : 69.91 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.15 (0.10), residues: 7650 helix: 1.11 (0.14), residues: 1575 sheet: -2.11 (0.11), residues: 2175 loop : -2.10 (0.10), residues: 3900 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.007 0.002 HIS 2 66 PHE 0.030 0.002 PHE R 63 TYR 0.011 0.001 TYR L 67 ARG 0.007 0.000 ARG q 46 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15300 Ramachandran restraints generated. 7650 Oldfield, 0 Emsley, 7650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15300 Ramachandran restraints generated. 7650 Oldfield, 0 Emsley, 7650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1478 residues out of total 6225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 174 poor density : 1304 time to evaluate : 5.083 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 45 GLU cc_start: 0.8620 (tt0) cc_final: 0.8009 (tp30) REVERT: A 85 MET cc_start: 0.8577 (tpp) cc_final: 0.8251 (tmm) REVERT: B 14 GLU cc_start: 0.6543 (pm20) cc_final: 0.6060 (pt0) REVERT: C 69 ASP cc_start: 0.8138 (p0) cc_final: 0.7911 (p0) REVERT: D 69 ASP cc_start: 0.8623 (p0) cc_final: 0.7744 (p0) REVERT: D 85 MET cc_start: 0.8501 (tpp) cc_final: 0.8116 (tmm) REVERT: D 94 ILE cc_start: 0.9601 (mm) cc_final: 0.9278 (mt) REVERT: G 45 GLU cc_start: 0.8663 (tt0) cc_final: 0.7922 (tp30) REVERT: I 83 LEU cc_start: 0.8820 (tm) cc_final: 0.8400 (tm) REVERT: J 45 GLU cc_start: 0.8655 (tt0) cc_final: 0.7958 (tp30) REVERT: J 85 MET cc_start: 0.8670 (tpp) cc_final: 0.8338 (tmm) REVERT: K 70 GLU cc_start: 0.7956 (pm20) cc_final: 0.7722 (pm20) REVERT: M 4 LEU cc_start: 0.8853 (OUTLIER) cc_final: 0.8490 (tm) REVERT: M 45 GLU cc_start: 0.8677 (tt0) cc_final: 0.7978 (tp30) REVERT: N 94 ILE cc_start: 0.8791 (mp) cc_final: 0.8405 (mt) REVERT: N 97 ILE cc_start: 0.8917 (OUTLIER) cc_final: 0.8658 (mm) REVERT: O 26 CYS cc_start: 0.7062 (p) cc_final: 0.6595 (t) REVERT: O 69 ASP cc_start: 0.8252 (p0) cc_final: 0.7980 (p0) REVERT: O 71 ASP cc_start: 0.8867 (m-30) cc_final: 0.8631 (m-30) REVERT: P 45 GLU cc_start: 0.8508 (tt0) cc_final: 0.7856 (tp30) REVERT: Q 14 GLU cc_start: 0.6807 (pm20) cc_final: 0.5769 (pt0) REVERT: R 26 CYS cc_start: 0.7422 (p) cc_final: 0.6868 (t) REVERT: R 48 LEU cc_start: 0.8925 (mm) cc_final: 0.8532 (mm) REVERT: S 45 GLU cc_start: 0.8625 (tt0) cc_final: 0.8017 (tp30) REVERT: S 85 MET cc_start: 0.8715 (tpp) cc_final: 0.8235 (tmm) REVERT: T 94 ILE cc_start: 0.8971 (mp) cc_final: 0.8658 (mt) REVERT: U 26 CYS cc_start: 0.6790 (p) cc_final: 0.6227 (t) REVERT: V 45 GLU cc_start: 0.8597 (tt0) cc_final: 0.7904 (tp30) REVERT: W 14 GLU cc_start: 0.6488 (pm20) cc_final: 0.5738 (pt0) REVERT: Y 45 GLU cc_start: 0.8531 (tt0) cc_final: 0.7925 (tp30) REVERT: Z 14 GLU cc_start: 0.6505 (pm20) cc_final: 0.5769 (pt0) REVERT: Z 97 ILE cc_start: 0.9149 (mp) cc_final: 0.8928 (mt) REVERT: 0 26 CYS cc_start: 0.7160 (p) cc_final: 0.6792 (t) REVERT: 1 45 GLU cc_start: 0.8634 (tt0) cc_final: 0.7942 (tp30) REVERT: 2 14 GLU cc_start: 0.6710 (pm20) cc_final: 0.5981 (pt0) REVERT: 4 45 GLU cc_start: 0.8482 (tt0) cc_final: 0.7948 (tp30) REVERT: 4 59 ARG cc_start: 0.8357 (ptm160) cc_final: 0.8003 (ttp-110) REVERT: 4 73 ASP cc_start: 0.8970 (m-30) cc_final: 0.8711 (m-30) REVERT: 5 14 GLU cc_start: 0.6394 (pm20) cc_final: 0.5704 (pt0) REVERT: 6 26 CYS cc_start: 0.6912 (p) cc_final: 0.6546 (t) REVERT: 7 45 GLU cc_start: 0.8666 (tt0) cc_final: 0.8134 (tp30) REVERT: 7 85 MET cc_start: 0.8760 (tpp) cc_final: 0.8325 (tmm) REVERT: 8 14 GLU cc_start: 0.6656 (pm20) cc_final: 0.6112 (pt0) REVERT: 8 81 GLU cc_start: 0.7605 (pm20) cc_final: 0.7391 (pm20) REVERT: 9 26 CYS cc_start: 0.7111 (p) cc_final: 0.6547 (t) REVERT: a 45 GLU cc_start: 0.8721 (tt0) cc_final: 0.7938 (tp30) REVERT: b 14 GLU cc_start: 0.6170 (pm20) cc_final: 0.5421 (pt0) REVERT: c 83 LEU cc_start: 0.8996 (tm) cc_final: 0.8531 (tm) REVERT: d 45 GLU cc_start: 0.8535 (tt0) cc_final: 0.7890 (tp30) REVERT: d 94 ILE cc_start: 0.9539 (mm) cc_final: 0.9266 (mt) REVERT: e 14 GLU cc_start: 0.6610 (pm20) cc_final: 0.5900 (pt0) REVERT: e 94 ILE cc_start: 0.8939 (mm) cc_final: 0.8662 (mt) REVERT: f 26 CYS cc_start: 0.7344 (p) cc_final: 0.6765 (t) REVERT: f 69 ASP cc_start: 0.7912 (p0) cc_final: 0.7472 (p0) REVERT: g 45 GLU cc_start: 0.8626 (tt0) cc_final: 0.8003 (tp30) REVERT: g 73 ASP cc_start: 0.8790 (m-30) cc_final: 0.8522 (m-30) REVERT: h 14 GLU cc_start: 0.6166 (pm20) cc_final: 0.5697 (pt0) REVERT: i 26 CYS cc_start: 0.7332 (p) cc_final: 0.6847 (t) REVERT: j 45 GLU cc_start: 0.8638 (tt0) cc_final: 0.8081 (tp30) REVERT: j 91 LYS cc_start: 0.8888 (mmmt) cc_final: 0.8650 (mmmt) REVERT: k 14 GLU cc_start: 0.6504 (pm20) cc_final: 0.6229 (pt0) REVERT: k 87 MET cc_start: 0.8164 (OUTLIER) cc_final: 0.7954 (mmp) REVERT: l 26 CYS cc_start: 0.7266 (p) cc_final: 0.6869 (t) REVERT: m 45 GLU cc_start: 0.8613 (tt0) cc_final: 0.7948 (tp30) REVERT: n 14 GLU cc_start: 0.6499 (pm20) cc_final: 0.5899 (pt0) REVERT: n 80 ASP cc_start: 0.7533 (t0) cc_final: 0.7332 (t0) REVERT: o 26 CYS cc_start: 0.7295 (p) cc_final: 0.6852 (t) REVERT: p 45 GLU cc_start: 0.8585 (tt0) cc_final: 0.7983 (tp30) REVERT: p 73 ASP cc_start: 0.8740 (m-30) cc_final: 0.8403 (m-30) REVERT: p 85 MET cc_start: 0.8698 (tpp) cc_final: 0.8116 (tmm) REVERT: q 14 GLU cc_start: 0.6501 (pm20) cc_final: 0.5928 (pt0) REVERT: s 45 GLU cc_start: 0.8703 (tt0) cc_final: 0.8034 (tp30) REVERT: s 94 ILE cc_start: 0.9610 (mm) cc_final: 0.9332 (mt) REVERT: u 10 LEU cc_start: 0.8878 (tp) cc_final: 0.8673 (mt) REVERT: u 27 CYS cc_start: 0.6054 (OUTLIER) cc_final: 0.5676 (p) REVERT: u 87 MET cc_start: 0.8417 (mmm) cc_final: 0.8095 (mtp) REVERT: v 45 GLU cc_start: 0.8538 (tt0) cc_final: 0.7904 (tp30) REVERT: w 14 GLU cc_start: 0.6330 (pm20) cc_final: 0.5713 (pt0) REVERT: y 45 GLU cc_start: 0.8605 (tt0) cc_final: 0.8075 (tp30) REVERT: z 14 GLU cc_start: 0.6883 (pm20) cc_final: 0.6034 (pt0) REVERT: z 80 ASP cc_start: 0.7273 (t0) cc_final: 0.7046 (t0) REVERT: AB 7 LYS cc_start: 0.8731 (tptt) cc_final: 0.8099 (tttp) REVERT: AB 45 GLU cc_start: 0.8546 (tt0) cc_final: 0.7992 (tm-30) REVERT: AC 47 LEU cc_start: 0.9128 (OUTLIER) cc_final: 0.8876 (tt) REVERT: AC 80 ASP cc_start: 0.7292 (t0) cc_final: 0.7054 (t0) REVERT: AC 94 ILE cc_start: 0.8858 (mm) cc_final: 0.8512 (mt) REVERT: AF 3 SER cc_start: 0.6948 (t) cc_final: 0.6677 (m) REVERT: AF 14 GLU cc_start: 0.6407 (pm20) cc_final: 0.5887 (pt0) REVERT: AI 14 GLU cc_start: 0.6479 (pm20) cc_final: 0.6020 (pt0) REVERT: AL 14 GLU cc_start: 0.6102 (pm20) cc_final: 0.5510 (pt0) outliers start: 174 outliers final: 140 residues processed: 1405 average time/residue: 0.5117 time to fit residues: 1246.1037 Evaluate side-chains 1355 residues out of total 6225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 145 poor density : 1210 time to evaluate : 5.088 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 SER Chi-restraints excluded: chain A residue 79 SER Chi-restraints excluded: chain A residue 92 ASP Chi-restraints excluded: chain B residue 47 LEU Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain C residue 4 LEU Chi-restraints excluded: chain C residue 84 THR Chi-restraints excluded: chain E residue 85 MET Chi-restraints excluded: chain F residue 4 LEU Chi-restraints excluded: chain F residue 11 LEU Chi-restraints excluded: chain F residue 74 LEU Chi-restraints excluded: chain F residue 84 THR Chi-restraints excluded: chain G residue 79 SER Chi-restraints excluded: chain G residue 92 ASP Chi-restraints excluded: chain I residue 84 THR Chi-restraints excluded: chain I residue 92 ASP Chi-restraints excluded: chain I residue 97 ILE Chi-restraints excluded: chain J residue 79 SER Chi-restraints excluded: chain K residue 6 VAL Chi-restraints excluded: chain K residue 97 ILE Chi-restraints excluded: chain L residue 4 LEU Chi-restraints excluded: chain L residue 84 THR Chi-restraints excluded: chain L residue 85 MET Chi-restraints excluded: chain L residue 92 ASP Chi-restraints excluded: chain M residue 4 LEU Chi-restraints excluded: chain M residue 48 LEU Chi-restraints excluded: chain N residue 97 ILE Chi-restraints excluded: chain O residue 74 LEU Chi-restraints excluded: chain O residue 84 THR Chi-restraints excluded: chain O residue 92 ASP Chi-restraints excluded: chain O residue 96 ARG Chi-restraints excluded: chain P residue 79 SER Chi-restraints excluded: chain Q residue 4 LEU Chi-restraints excluded: chain R residue 4 LEU Chi-restraints excluded: chain R residue 74 LEU Chi-restraints excluded: chain R residue 84 THR Chi-restraints excluded: chain R residue 92 ASP Chi-restraints excluded: chain S residue 79 SER Chi-restraints excluded: chain S residue 92 ASP Chi-restraints excluded: chain T residue 4 LEU Chi-restraints excluded: chain T residue 19 GLU Chi-restraints excluded: chain T residue 47 LEU Chi-restraints excluded: chain U residue 4 LEU Chi-restraints excluded: chain U residue 84 THR Chi-restraints excluded: chain U residue 92 ASP Chi-restraints excluded: chain V residue 75 VAL Chi-restraints excluded: chain V residue 79 SER Chi-restraints excluded: chain V residue 92 ASP Chi-restraints excluded: chain X residue 84 THR Chi-restraints excluded: chain X residue 92 ASP Chi-restraints excluded: chain X residue 97 ILE Chi-restraints excluded: chain Y residue 28 SER Chi-restraints excluded: chain Y residue 79 SER Chi-restraints excluded: chain 0 residue 4 LEU Chi-restraints excluded: chain 0 residue 84 THR Chi-restraints excluded: chain 1 residue 4 LEU Chi-restraints excluded: chain 1 residue 79 SER Chi-restraints excluded: chain 2 residue 59 ARG Chi-restraints excluded: chain 3 residue 84 THR Chi-restraints excluded: chain 4 residue 75 VAL Chi-restraints excluded: chain 4 residue 79 SER Chi-restraints excluded: chain 4 residue 92 ASP Chi-restraints excluded: chain 5 residue 4 LEU Chi-restraints excluded: chain 5 residue 6 VAL Chi-restraints excluded: chain 6 residue 4 LEU Chi-restraints excluded: chain 6 residue 75 VAL Chi-restraints excluded: chain 6 residue 84 THR Chi-restraints excluded: chain 6 residue 85 MET Chi-restraints excluded: chain 6 residue 92 ASP Chi-restraints excluded: chain 6 residue 97 ILE Chi-restraints excluded: chain 7 residue 11 LEU Chi-restraints excluded: chain 7 residue 28 SER Chi-restraints excluded: chain 7 residue 79 SER Chi-restraints excluded: chain 9 residue 63 PHE Chi-restraints excluded: chain 9 residue 74 LEU Chi-restraints excluded: chain 9 residue 84 THR Chi-restraints excluded: chain 9 residue 92 ASP Chi-restraints excluded: chain 9 residue 97 ILE Chi-restraints excluded: chain b residue 47 LEU Chi-restraints excluded: chain c residue 74 LEU Chi-restraints excluded: chain c residue 84 THR Chi-restraints excluded: chain c residue 92 ASP Chi-restraints excluded: chain d residue 4 LEU Chi-restraints excluded: chain d residue 79 SER Chi-restraints excluded: chain e residue 4 LEU Chi-restraints excluded: chain f residue 4 LEU Chi-restraints excluded: chain f residue 74 LEU Chi-restraints excluded: chain f residue 83 LEU Chi-restraints excluded: chain f residue 84 THR Chi-restraints excluded: chain g residue 11 LEU Chi-restraints excluded: chain g residue 28 SER Chi-restraints excluded: chain g residue 79 SER Chi-restraints excluded: chain g residue 92 ASP Chi-restraints excluded: chain i residue 84 THR Chi-restraints excluded: chain i residue 92 ASP Chi-restraints excluded: chain j residue 28 SER Chi-restraints excluded: chain j residue 79 SER Chi-restraints excluded: chain k residue 4 LEU Chi-restraints excluded: chain k residue 11 LEU Chi-restraints excluded: chain k residue 44 CYS Chi-restraints excluded: chain k residue 47 LEU Chi-restraints excluded: chain k residue 87 MET Chi-restraints excluded: chain l residue 75 VAL Chi-restraints excluded: chain l residue 84 THR Chi-restraints excluded: chain m residue 28 SER Chi-restraints excluded: chain m residue 92 ASP Chi-restraints excluded: chain n residue 4 LEU Chi-restraints excluded: chain o residue 84 THR Chi-restraints excluded: chain o residue 92 ASP Chi-restraints excluded: chain p residue 28 SER Chi-restraints excluded: chain p residue 75 VAL Chi-restraints excluded: chain p residue 79 SER Chi-restraints excluded: chain p residue 92 ASP Chi-restraints excluded: chain p residue 101 GLU Chi-restraints excluded: chain r residue 74 LEU Chi-restraints excluded: chain r residue 84 THR Chi-restraints excluded: chain r residue 92 ASP Chi-restraints excluded: chain s residue 28 SER Chi-restraints excluded: chain s residue 79 SER Chi-restraints excluded: chain t residue 4 LEU Chi-restraints excluded: chain u residue 27 CYS Chi-restraints excluded: chain u residue 66 HIS Chi-restraints excluded: chain u residue 92 ASP Chi-restraints excluded: chain v residue 92 ASP Chi-restraints excluded: chain x residue 87 MET Chi-restraints excluded: chain y residue 75 VAL Chi-restraints excluded: chain y residue 79 SER Chi-restraints excluded: chain z residue 4 LEU Chi-restraints excluded: chain z residue 5 THR Chi-restraints excluded: chain AB residue 79 SER Chi-restraints excluded: chain AB residue 83 LEU Chi-restraints excluded: chain AC residue 4 LEU Chi-restraints excluded: chain AC residue 47 LEU Chi-restraints excluded: chain AF residue 4 LEU Chi-restraints excluded: chain AG residue 4 LEU Chi-restraints excluded: chain AG residue 83 LEU Chi-restraints excluded: chain AH residue 4 LEU Chi-restraints excluded: chain AI residue 4 LEU Chi-restraints excluded: chain AJ residue 4 LEU Chi-restraints excluded: chain AJ residue 83 LEU Chi-restraints excluded: chain AK residue 4 LEU Chi-restraints excluded: chain AK residue 83 LEU Chi-restraints excluded: chain AL residue 102 LYS Chi-restraints excluded: chain AM residue 4 LEU Chi-restraints excluded: chain AM residue 83 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 750 random chunks: chunk 657 optimal weight: 50.0000 chunk 692 optimal weight: 3.9990 chunk 631 optimal weight: 2.9990 chunk 673 optimal weight: 0.0870 chunk 405 optimal weight: 9.9990 chunk 293 optimal weight: 6.9990 chunk 528 optimal weight: 8.9990 chunk 206 optimal weight: 9.9990 chunk 608 optimal weight: 4.9990 chunk 637 optimal weight: 0.9980 chunk 671 optimal weight: 6.9990 overall best weight: 2.6164 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** T 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6854 moved from start: 0.9868 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.036 61800 Z= 0.241 Angle : 0.767 13.620 83175 Z= 0.374 Chirality : 0.046 0.185 8775 Planarity : 0.006 0.096 11100 Dihedral : 5.178 22.893 8625 Min Nonbonded Distance : 2.410 Molprobity Statistics. All-atom Clashscore : 7.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 12.61 % Favored : 87.39 % Rotamer: Outliers : 2.68 % Allowed : 27.76 % Favored : 69.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.01 (0.10), residues: 7650 helix: 1.20 (0.14), residues: 1575 sheet: -1.88 (0.11), residues: 2250 loop : -2.08 (0.10), residues: 3825 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.007 0.002 HIS 2 66 PHE 0.033 0.002 PHE b 95 TYR 0.019 0.001 TYR Q 89 ARG 0.022 0.000 ARG y 59 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15300 Ramachandran restraints generated. 7650 Oldfield, 0 Emsley, 7650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15300 Ramachandran restraints generated. 7650 Oldfield, 0 Emsley, 7650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1453 residues out of total 6225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 167 poor density : 1286 time to evaluate : 5.165 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 45 GLU cc_start: 0.8522 (tt0) cc_final: 0.7927 (tp30) REVERT: B 14 GLU cc_start: 0.6407 (pm20) cc_final: 0.6090 (pt0) REVERT: C 85 MET cc_start: 0.8691 (ttm) cc_final: 0.8277 (tmm) REVERT: D 69 ASP cc_start: 0.8572 (p0) cc_final: 0.7739 (p0) REVERT: D 85 MET cc_start: 0.8351 (tpp) cc_final: 0.8140 (tmm) REVERT: D 94 ILE cc_start: 0.9578 (mm) cc_final: 0.9255 (mt) REVERT: G 45 GLU cc_start: 0.8623 (tt0) cc_final: 0.7898 (tp30) REVERT: I 83 LEU cc_start: 0.8838 (tm) cc_final: 0.8445 (tm) REVERT: J 45 GLU cc_start: 0.8617 (tt0) cc_final: 0.8016 (tp30) REVERT: J 85 MET cc_start: 0.8635 (tpp) cc_final: 0.8279 (tmm) REVERT: M 4 LEU cc_start: 0.8863 (OUTLIER) cc_final: 0.8520 (tm) REVERT: M 45 GLU cc_start: 0.8631 (tt0) cc_final: 0.7918 (tp30) REVERT: N 77 PHE cc_start: 0.7903 (p90) cc_final: 0.7233 (p90) REVERT: N 94 ILE cc_start: 0.8807 (mp) cc_final: 0.8536 (mt) REVERT: O 22 ARG cc_start: 0.9127 (mtp-110) cc_final: 0.8560 (ttm-80) REVERT: O 26 CYS cc_start: 0.7042 (p) cc_final: 0.6630 (t) REVERT: P 45 GLU cc_start: 0.8520 (tt0) cc_final: 0.7853 (tp30) REVERT: Q 14 GLU cc_start: 0.6808 (pm20) cc_final: 0.5770 (pt0) REVERT: Q 94 ILE cc_start: 0.8834 (mm) cc_final: 0.8515 (mt) REVERT: R 48 LEU cc_start: 0.8873 (mm) cc_final: 0.8442 (mm) REVERT: S 45 GLU cc_start: 0.8580 (tt0) cc_final: 0.7968 (tp30) REVERT: S 85 MET cc_start: 0.8594 (tpp) cc_final: 0.8352 (tmm) REVERT: T 94 ILE cc_start: 0.8975 (mp) cc_final: 0.8698 (mt) REVERT: U 26 CYS cc_start: 0.6878 (p) cc_final: 0.6344 (t) REVERT: V 45 GLU cc_start: 0.8543 (tt0) cc_final: 0.7850 (tp30) REVERT: W 14 GLU cc_start: 0.6419 (pm20) cc_final: 0.5850 (pt0) REVERT: X 10 LEU cc_start: 0.9049 (tp) cc_final: 0.8827 (mt) REVERT: Y 45 GLU cc_start: 0.8469 (tt0) cc_final: 0.7855 (tp30) REVERT: Y 102 LYS cc_start: 0.8052 (mttp) cc_final: 0.7844 (mttp) REVERT: Z 14 GLU cc_start: 0.6303 (pm20) cc_final: 0.5829 (pt0) REVERT: 0 26 CYS cc_start: 0.7227 (p) cc_final: 0.6821 (t) REVERT: 1 45 GLU cc_start: 0.8593 (tt0) cc_final: 0.7866 (tp30) REVERT: 2 14 GLU cc_start: 0.6603 (pm20) cc_final: 0.5911 (pt0) REVERT: 2 69 ASP cc_start: 0.8210 (t0) cc_final: 0.7745 (t0) REVERT: 4 45 GLU cc_start: 0.8433 (tt0) cc_final: 0.7924 (tp30) REVERT: 4 59 ARG cc_start: 0.8277 (ptm160) cc_final: 0.8047 (ptm160) REVERT: 4 73 ASP cc_start: 0.8961 (m-30) cc_final: 0.8685 (m-30) REVERT: 5 14 GLU cc_start: 0.6495 (pm20) cc_final: 0.5786 (pt0) REVERT: 6 26 CYS cc_start: 0.6958 (p) cc_final: 0.6606 (t) REVERT: 7 45 GLU cc_start: 0.8647 (tt0) cc_final: 0.8115 (tp30) REVERT: 7 85 MET cc_start: 0.8665 (tpp) cc_final: 0.8381 (tmm) REVERT: 8 14 GLU cc_start: 0.6436 (pm20) cc_final: 0.6159 (pt0) REVERT: 8 97 ILE cc_start: 0.9039 (mp) cc_final: 0.8584 (mt) REVERT: 9 26 CYS cc_start: 0.7098 (p) cc_final: 0.6622 (t) REVERT: a 45 GLU cc_start: 0.8690 (tt0) cc_final: 0.7928 (tp30) REVERT: c 83 LEU cc_start: 0.8937 (tm) cc_final: 0.8516 (tm) REVERT: d 45 GLU cc_start: 0.8467 (tt0) cc_final: 0.7789 (tp30) REVERT: d 94 ILE cc_start: 0.9520 (mm) cc_final: 0.9248 (mt) REVERT: e 14 GLU cc_start: 0.6506 (pm20) cc_final: 0.5916 (pt0) REVERT: e 94 ILE cc_start: 0.8917 (mm) cc_final: 0.8689 (mt) REVERT: f 26 CYS cc_start: 0.7338 (p) cc_final: 0.6760 (t) REVERT: f 69 ASP cc_start: 0.7884 (p0) cc_final: 0.7503 (p0) REVERT: g 45 GLU cc_start: 0.8598 (tt0) cc_final: 0.7990 (tp30) REVERT: g 73 ASP cc_start: 0.8695 (m-30) cc_final: 0.8375 (m-30) REVERT: h 14 GLU cc_start: 0.6270 (pm20) cc_final: 0.5794 (pt0) REVERT: i 26 CYS cc_start: 0.7380 (p) cc_final: 0.6934 (t) REVERT: j 45 GLU cc_start: 0.8620 (tt0) cc_final: 0.8068 (tp30) REVERT: k 14 GLU cc_start: 0.6428 (pm20) cc_final: 0.6008 (pt0) REVERT: l 26 CYS cc_start: 0.7234 (p) cc_final: 0.6929 (t) REVERT: m 45 GLU cc_start: 0.8535 (tt0) cc_final: 0.7846 (tp30) REVERT: n 14 GLU cc_start: 0.6585 (pm20) cc_final: 0.6026 (pt0) REVERT: o 26 CYS cc_start: 0.7279 (p) cc_final: 0.6831 (t) REVERT: p 45 GLU cc_start: 0.8515 (tt0) cc_final: 0.7941 (tp30) REVERT: p 73 ASP cc_start: 0.8727 (m-30) cc_final: 0.8437 (m-30) REVERT: p 85 MET cc_start: 0.8631 (tpp) cc_final: 0.8164 (tmm) REVERT: p 101 GLU cc_start: 0.7696 (OUTLIER) cc_final: 0.7093 (mp0) REVERT: q 100 LYS cc_start: 0.8170 (mttp) cc_final: 0.7833 (mttp) REVERT: r 48 LEU cc_start: 0.9025 (mm) cc_final: 0.8606 (mm) REVERT: s 45 GLU cc_start: 0.8616 (tt0) cc_final: 0.8053 (tp30) REVERT: s 85 MET cc_start: 0.8728 (tpp) cc_final: 0.8456 (tmm) REVERT: s 94 ILE cc_start: 0.9620 (mm) cc_final: 0.9350 (mt) REVERT: u 10 LEU cc_start: 0.8944 (tp) cc_final: 0.8692 (mt) REVERT: u 27 CYS cc_start: 0.5930 (OUTLIER) cc_final: 0.5318 (p) REVERT: v 45 GLU cc_start: 0.8476 (tt0) cc_final: 0.7858 (tp30) REVERT: w 14 GLU cc_start: 0.6374 (pm20) cc_final: 0.5754 (pt0) REVERT: y 45 GLU cc_start: 0.8611 (tt0) cc_final: 0.8035 (tp30) REVERT: z 14 GLU cc_start: 0.6907 (pm20) cc_final: 0.6085 (pt0) REVERT: z 80 ASP cc_start: 0.7211 (t0) cc_final: 0.6949 (t0) REVERT: AB 45 GLU cc_start: 0.8512 (tt0) cc_final: 0.7923 (tm-30) REVERT: AB 85 MET cc_start: 0.8811 (tpp) cc_final: 0.8260 (tmm) REVERT: AC 47 LEU cc_start: 0.9160 (OUTLIER) cc_final: 0.8911 (tt) REVERT: AC 80 ASP cc_start: 0.7191 (t0) cc_final: 0.6971 (t0) REVERT: AC 94 ILE cc_start: 0.8863 (mm) cc_final: 0.8628 (mt) REVERT: AF 3 SER cc_start: 0.7048 (t) cc_final: 0.6841 (m) REVERT: AF 14 GLU cc_start: 0.6500 (pm20) cc_final: 0.5948 (pt0) REVERT: AI 19 GLU cc_start: 0.7393 (mp0) cc_final: 0.7174 (mp0) REVERT: AL 14 GLU cc_start: 0.6130 (pm20) cc_final: 0.5439 (pt0) outliers start: 167 outliers final: 138 residues processed: 1379 average time/residue: 0.5146 time to fit residues: 1237.4781 Evaluate side-chains 1345 residues out of total 6225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 142 poor density : 1203 time to evaluate : 5.187 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 SER Chi-restraints excluded: chain A residue 79 SER Chi-restraints excluded: chain A residue 92 ASP Chi-restraints excluded: chain B residue 47 LEU Chi-restraints excluded: chain B residue 59 ARG Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain C residue 4 LEU Chi-restraints excluded: chain C residue 84 THR Chi-restraints excluded: chain F residue 4 LEU Chi-restraints excluded: chain F residue 74 LEU Chi-restraints excluded: chain F residue 83 LEU Chi-restraints excluded: chain F residue 84 THR Chi-restraints excluded: chain G residue 79 SER Chi-restraints excluded: chain G residue 92 ASP Chi-restraints excluded: chain I residue 84 THR Chi-restraints excluded: chain I residue 92 ASP Chi-restraints excluded: chain J residue 79 SER Chi-restraints excluded: chain K residue 97 ILE Chi-restraints excluded: chain L residue 84 THR Chi-restraints excluded: chain L residue 85 MET Chi-restraints excluded: chain L residue 92 ASP Chi-restraints excluded: chain M residue 4 LEU Chi-restraints excluded: chain M residue 48 LEU Chi-restraints excluded: chain O residue 4 LEU Chi-restraints excluded: chain O residue 74 LEU Chi-restraints excluded: chain O residue 84 THR Chi-restraints excluded: chain O residue 92 ASP Chi-restraints excluded: chain O residue 96 ARG Chi-restraints excluded: chain P residue 79 SER Chi-restraints excluded: chain Q residue 4 LEU Chi-restraints excluded: chain R residue 4 LEU Chi-restraints excluded: chain R residue 74 LEU Chi-restraints excluded: chain R residue 84 THR Chi-restraints excluded: chain R residue 92 ASP Chi-restraints excluded: chain S residue 79 SER Chi-restraints excluded: chain S residue 92 ASP Chi-restraints excluded: chain T residue 4 LEU Chi-restraints excluded: chain U residue 84 THR Chi-restraints excluded: chain U residue 92 ASP Chi-restraints excluded: chain V residue 75 VAL Chi-restraints excluded: chain V residue 79 SER Chi-restraints excluded: chain X residue 84 THR Chi-restraints excluded: chain X residue 92 ASP Chi-restraints excluded: chain X residue 97 ILE Chi-restraints excluded: chain Y residue 28 SER Chi-restraints excluded: chain Y residue 79 SER Chi-restraints excluded: chain 0 residue 4 LEU Chi-restraints excluded: chain 0 residue 84 THR Chi-restraints excluded: chain 0 residue 92 ASP Chi-restraints excluded: chain 1 residue 4 LEU Chi-restraints excluded: chain 1 residue 79 SER Chi-restraints excluded: chain 2 residue 59 ARG Chi-restraints excluded: chain 3 residue 84 THR Chi-restraints excluded: chain 4 residue 75 VAL Chi-restraints excluded: chain 4 residue 79 SER Chi-restraints excluded: chain 4 residue 92 ASP Chi-restraints excluded: chain 5 residue 4 LEU Chi-restraints excluded: chain 5 residue 6 VAL Chi-restraints excluded: chain 6 residue 4 LEU Chi-restraints excluded: chain 6 residue 75 VAL Chi-restraints excluded: chain 6 residue 84 THR Chi-restraints excluded: chain 6 residue 85 MET Chi-restraints excluded: chain 6 residue 92 ASP Chi-restraints excluded: chain 7 residue 11 LEU Chi-restraints excluded: chain 7 residue 28 SER Chi-restraints excluded: chain 7 residue 79 SER Chi-restraints excluded: chain 9 residue 63 PHE Chi-restraints excluded: chain 9 residue 74 LEU Chi-restraints excluded: chain 9 residue 84 THR Chi-restraints excluded: chain 9 residue 92 ASP Chi-restraints excluded: chain 9 residue 97 ILE Chi-restraints excluded: chain a residue 92 ASP Chi-restraints excluded: chain c residue 84 THR Chi-restraints excluded: chain c residue 92 ASP Chi-restraints excluded: chain d residue 4 LEU Chi-restraints excluded: chain d residue 79 SER Chi-restraints excluded: chain e residue 4 LEU Chi-restraints excluded: chain f residue 4 LEU Chi-restraints excluded: chain f residue 74 LEU Chi-restraints excluded: chain f residue 83 LEU Chi-restraints excluded: chain f residue 84 THR Chi-restraints excluded: chain g residue 11 LEU Chi-restraints excluded: chain g residue 28 SER Chi-restraints excluded: chain g residue 79 SER Chi-restraints excluded: chain g residue 92 ASP Chi-restraints excluded: chain i residue 84 THR Chi-restraints excluded: chain i residue 91 LYS Chi-restraints excluded: chain i residue 92 ASP Chi-restraints excluded: chain j residue 28 SER Chi-restraints excluded: chain j residue 79 SER Chi-restraints excluded: chain k residue 11 LEU Chi-restraints excluded: chain k residue 44 CYS Chi-restraints excluded: chain k residue 47 LEU Chi-restraints excluded: chain l residue 75 VAL Chi-restraints excluded: chain l residue 84 THR Chi-restraints excluded: chain m residue 28 SER Chi-restraints excluded: chain n residue 4 LEU Chi-restraints excluded: chain o residue 84 THR Chi-restraints excluded: chain o residue 92 ASP Chi-restraints excluded: chain p residue 28 SER Chi-restraints excluded: chain p residue 75 VAL Chi-restraints excluded: chain p residue 79 SER Chi-restraints excluded: chain p residue 92 ASP Chi-restraints excluded: chain p residue 101 GLU Chi-restraints excluded: chain q residue 47 LEU Chi-restraints excluded: chain q residue 88 SER Chi-restraints excluded: chain r residue 74 LEU Chi-restraints excluded: chain r residue 84 THR Chi-restraints excluded: chain r residue 92 ASP Chi-restraints excluded: chain s residue 28 SER Chi-restraints excluded: chain s residue 79 SER Chi-restraints excluded: chain s residue 92 ASP Chi-restraints excluded: chain t residue 4 LEU Chi-restraints excluded: chain u residue 27 CYS Chi-restraints excluded: chain u residue 66 HIS Chi-restraints excluded: chain u residue 92 ASP Chi-restraints excluded: chain v residue 75 VAL Chi-restraints excluded: chain v residue 92 ASP Chi-restraints excluded: chain w residue 4 LEU Chi-restraints excluded: chain x residue 87 MET Chi-restraints excluded: chain z residue 4 LEU Chi-restraints excluded: chain z residue 5 THR Chi-restraints excluded: chain AB residue 83 LEU Chi-restraints excluded: chain AC residue 4 LEU Chi-restraints excluded: chain AC residue 47 LEU Chi-restraints excluded: chain AC residue 85 MET Chi-restraints excluded: chain AE residue 55 PHE Chi-restraints excluded: chain AF residue 4 LEU Chi-restraints excluded: chain AF residue 47 LEU Chi-restraints excluded: chain AF residue 71 ASP Chi-restraints excluded: chain AF residue 97 ILE Chi-restraints excluded: chain AG residue 4 LEU Chi-restraints excluded: chain AG residue 83 LEU Chi-restraints excluded: chain AH residue 4 LEU Chi-restraints excluded: chain AI residue 4 LEU Chi-restraints excluded: chain AJ residue 4 LEU Chi-restraints excluded: chain AJ residue 83 LEU Chi-restraints excluded: chain AK residue 4 LEU Chi-restraints excluded: chain AK residue 83 LEU Chi-restraints excluded: chain AL residue 102 LYS Chi-restraints excluded: chain AM residue 4 LEU Chi-restraints excluded: chain AM residue 83 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 750 random chunks: chunk 442 optimal weight: 0.0770 chunk 712 optimal weight: 50.0000 chunk 434 optimal weight: 6.9990 chunk 337 optimal weight: 6.9990 chunk 495 optimal weight: 10.0000 chunk 747 optimal weight: 50.0000 chunk 687 optimal weight: 50.0000 chunk 594 optimal weight: 30.0000 chunk 61 optimal weight: 9.9990 chunk 459 optimal weight: 6.9990 chunk 364 optimal weight: 1.9990 overall best weight: 4.6146 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: K 64 GLN ** N 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6904 moved from start: 1.0133 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.043 61800 Z= 0.308 Angle : 0.798 13.509 83175 Z= 0.392 Chirality : 0.047 0.190 8775 Planarity : 0.006 0.100 11100 Dihedral : 5.336 23.575 8625 Min Nonbonded Distance : 2.404 Molprobity Statistics. All-atom Clashscore : 8.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 12.97 % Favored : 87.03 % Rotamer: Outliers : 2.46 % Allowed : 27.97 % Favored : 69.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.04 (0.10), residues: 7650 helix: 1.09 (0.14), residues: 1575 sheet: -1.90 (0.11), residues: 2250 loop : -2.06 (0.10), residues: 3825 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.007 0.002 HIS k 66 PHE 0.036 0.002 PHE W 95 TYR 0.019 0.002 TYR Q 89 ARG 0.016 0.001 ARG y 59 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15300 Ramachandran restraints generated. 7650 Oldfield, 0 Emsley, 7650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15300 Ramachandran restraints generated. 7650 Oldfield, 0 Emsley, 7650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1393 residues out of total 6225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 153 poor density : 1240 time to evaluate : 5.128 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 45 GLU cc_start: 0.8638 (tt0) cc_final: 0.8055 (tp30) REVERT: B 14 GLU cc_start: 0.6426 (pm20) cc_final: 0.6216 (pt0) REVERT: D 69 ASP cc_start: 0.8622 (p0) cc_final: 0.7777 (p0) REVERT: D 94 ILE cc_start: 0.9611 (mm) cc_final: 0.9303 (mt) REVERT: G 45 GLU cc_start: 0.8664 (tt0) cc_final: 0.7938 (tp30) REVERT: I 83 LEU cc_start: 0.8929 (tm) cc_final: 0.8526 (tm) REVERT: J 45 GLU cc_start: 0.8648 (tt0) cc_final: 0.8047 (tp30) REVERT: L 14 GLU cc_start: 0.7427 (mp0) cc_final: 0.7172 (mp0) REVERT: L 48 LEU cc_start: 0.8903 (mm) cc_final: 0.8584 (mm) REVERT: M 4 LEU cc_start: 0.8862 (OUTLIER) cc_final: 0.8591 (tp) REVERT: M 45 GLU cc_start: 0.8750 (tt0) cc_final: 0.8024 (tp30) REVERT: O 26 CYS cc_start: 0.7404 (p) cc_final: 0.6832 (t) REVERT: O 69 ASP cc_start: 0.8322 (p0) cc_final: 0.8051 (p0) REVERT: P 45 GLU cc_start: 0.8565 (tt0) cc_final: 0.7938 (tp30) REVERT: Q 14 GLU cc_start: 0.6882 (pm20) cc_final: 0.5889 (pt0) REVERT: Q 94 ILE cc_start: 0.8762 (mm) cc_final: 0.8526 (mt) REVERT: S 45 GLU cc_start: 0.8718 (tt0) cc_final: 0.8095 (tp30) REVERT: S 85 MET cc_start: 0.8630 (tpp) cc_final: 0.8327 (tmm) REVERT: T 94 ILE cc_start: 0.8947 (mp) cc_final: 0.8736 (mt) REVERT: V 45 GLU cc_start: 0.8617 (tt0) cc_final: 0.7928 (tp30) REVERT: W 14 GLU cc_start: 0.6662 (pm20) cc_final: 0.5943 (pt0) REVERT: Y 45 GLU cc_start: 0.8586 (tt0) cc_final: 0.8121 (tp30) REVERT: 0 26 CYS cc_start: 0.7259 (p) cc_final: 0.6775 (t) REVERT: 1 45 GLU cc_start: 0.8679 (tt0) cc_final: 0.7925 (tp30) REVERT: 2 14 GLU cc_start: 0.6723 (pm20) cc_final: 0.5829 (pt0) REVERT: 2 85 MET cc_start: 0.8006 (tpp) cc_final: 0.7683 (tmm) REVERT: 4 45 GLU cc_start: 0.8484 (tt0) cc_final: 0.8003 (tp30) REVERT: 4 73 ASP cc_start: 0.8955 (m-30) cc_final: 0.8698 (m-30) REVERT: 5 14 GLU cc_start: 0.6580 (pm20) cc_final: 0.5712 (pt0) REVERT: 7 45 GLU cc_start: 0.8726 (tt0) cc_final: 0.8173 (tp30) REVERT: 7 85 MET cc_start: 0.8773 (tpp) cc_final: 0.8373 (tmm) REVERT: 8 14 GLU cc_start: 0.6622 (pm20) cc_final: 0.6235 (pt0) REVERT: 8 97 ILE cc_start: 0.9074 (mp) cc_final: 0.8774 (mt) REVERT: 9 26 CYS cc_start: 0.6937 (p) cc_final: 0.6419 (t) REVERT: a 45 GLU cc_start: 0.8742 (tt0) cc_final: 0.8017 (tp30) REVERT: d 45 GLU cc_start: 0.8614 (tt0) cc_final: 0.7949 (tp30) REVERT: d 94 ILE cc_start: 0.9588 (mm) cc_final: 0.9315 (mt) REVERT: e 14 GLU cc_start: 0.6607 (pm20) cc_final: 0.5989 (pt0) REVERT: f 26 CYS cc_start: 0.7458 (p) cc_final: 0.6970 (t) REVERT: f 69 ASP cc_start: 0.7984 (p0) cc_final: 0.7606 (p0) REVERT: g 45 GLU cc_start: 0.8659 (tt0) cc_final: 0.8022 (tp30) REVERT: g 73 ASP cc_start: 0.8680 (m-30) cc_final: 0.8400 (m-30) REVERT: g 85 MET cc_start: 0.8555 (tpp) cc_final: 0.8270 (tmm) REVERT: h 14 GLU cc_start: 0.6344 (pm20) cc_final: 0.5833 (pt0) REVERT: j 45 GLU cc_start: 0.8663 (tt0) cc_final: 0.8105 (tp30) REVERT: k 14 GLU cc_start: 0.6657 (pm20) cc_final: 0.6121 (pt0) REVERT: k 97 ILE cc_start: 0.9237 (mp) cc_final: 0.8930 (mt) REVERT: m 45 GLU cc_start: 0.8624 (tt0) cc_final: 0.7968 (tp30) REVERT: n 14 GLU cc_start: 0.6682 (pm20) cc_final: 0.6000 (pt0) REVERT: p 45 GLU cc_start: 0.8577 (tt0) cc_final: 0.8058 (tp30) REVERT: p 73 ASP cc_start: 0.8792 (m-30) cc_final: 0.8423 (m-30) REVERT: p 85 MET cc_start: 0.8679 (tpp) cc_final: 0.8146 (tmm) REVERT: q 14 GLU cc_start: 0.6389 (pm20) cc_final: 0.6069 (pt0) REVERT: q 100 LYS cc_start: 0.8246 (mttp) cc_final: 0.7795 (mttp) REVERT: s 45 GLU cc_start: 0.8690 (tt0) cc_final: 0.8072 (tp30) REVERT: s 85 MET cc_start: 0.8783 (tpp) cc_final: 0.8553 (tpp) REVERT: s 94 ILE cc_start: 0.9621 (mm) cc_final: 0.9331 (mt) REVERT: u 10 LEU cc_start: 0.9009 (tp) cc_final: 0.8771 (mt) REVERT: v 45 GLU cc_start: 0.8537 (tt0) cc_final: 0.7949 (tp30) REVERT: w 14 GLU cc_start: 0.6428 (pm20) cc_final: 0.5900 (pt0) REVERT: w 47 LEU cc_start: 0.9207 (tp) cc_final: 0.8982 (tt) REVERT: y 45 GLU cc_start: 0.8663 (tt0) cc_final: 0.8111 (tp30) REVERT: z 80 ASP cc_start: 0.7215 (t0) cc_final: 0.6945 (t0) REVERT: AB 45 GLU cc_start: 0.8572 (tt0) cc_final: 0.8020 (tm-30) REVERT: AC 14 GLU cc_start: 0.7048 (pm20) cc_final: 0.6739 (pm20) REVERT: AC 47 LEU cc_start: 0.9241 (OUTLIER) cc_final: 0.8959 (tt) REVERT: AC 80 ASP cc_start: 0.7431 (t0) cc_final: 0.7205 (t0) REVERT: AC 94 ILE cc_start: 0.8896 (mm) cc_final: 0.8658 (mt) REVERT: AF 14 GLU cc_start: 0.6514 (pm20) cc_final: 0.5916 (pt0) REVERT: AF 19 GLU cc_start: 0.7644 (mp0) cc_final: 0.7311 (mp0) REVERT: AL 14 GLU cc_start: 0.6247 (pm20) cc_final: 0.5542 (pt0) outliers start: 153 outliers final: 131 residues processed: 1332 average time/residue: 0.5072 time to fit residues: 1185.0847 Evaluate side-chains 1318 residues out of total 6225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 133 poor density : 1185 time to evaluate : 5.073 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 SER Chi-restraints excluded: chain A residue 79 SER Chi-restraints excluded: chain A residue 92 ASP Chi-restraints excluded: chain B residue 47 LEU Chi-restraints excluded: chain B residue 59 ARG Chi-restraints excluded: chain C residue 4 LEU Chi-restraints excluded: chain C residue 84 THR Chi-restraints excluded: chain D residue 79 SER Chi-restraints excluded: chain F residue 4 LEU Chi-restraints excluded: chain F residue 74 LEU Chi-restraints excluded: chain F residue 83 LEU Chi-restraints excluded: chain F residue 84 THR Chi-restraints excluded: chain F residue 92 ASP Chi-restraints excluded: chain G residue 79 SER Chi-restraints excluded: chain G residue 92 ASP Chi-restraints excluded: chain I residue 84 THR Chi-restraints excluded: chain I residue 92 ASP Chi-restraints excluded: chain J residue 79 SER Chi-restraints excluded: chain L residue 84 THR Chi-restraints excluded: chain L residue 85 MET Chi-restraints excluded: chain L residue 92 ASP Chi-restraints excluded: chain M residue 4 LEU Chi-restraints excluded: chain M residue 48 LEU Chi-restraints excluded: chain M residue 79 SER Chi-restraints excluded: chain O residue 4 LEU Chi-restraints excluded: chain O residue 74 LEU Chi-restraints excluded: chain O residue 84 THR Chi-restraints excluded: chain O residue 92 ASP Chi-restraints excluded: chain P residue 79 SER Chi-restraints excluded: chain Q residue 4 LEU Chi-restraints excluded: chain R residue 4 LEU Chi-restraints excluded: chain R residue 74 LEU Chi-restraints excluded: chain R residue 84 THR Chi-restraints excluded: chain S residue 79 SER Chi-restraints excluded: chain S residue 92 ASP Chi-restraints excluded: chain T residue 4 LEU Chi-restraints excluded: chain U residue 84 THR Chi-restraints excluded: chain U residue 92 ASP Chi-restraints excluded: chain V residue 75 VAL Chi-restraints excluded: chain V residue 79 SER Chi-restraints excluded: chain X residue 84 THR Chi-restraints excluded: chain X residue 92 ASP Chi-restraints excluded: chain X residue 97 ILE Chi-restraints excluded: chain Y residue 28 SER Chi-restraints excluded: chain Y residue 79 SER Chi-restraints excluded: chain 0 residue 4 LEU Chi-restraints excluded: chain 0 residue 84 THR Chi-restraints excluded: chain 1 residue 79 SER Chi-restraints excluded: chain 2 residue 59 ARG Chi-restraints excluded: chain 3 residue 84 THR Chi-restraints excluded: chain 4 residue 75 VAL Chi-restraints excluded: chain 4 residue 79 SER Chi-restraints excluded: chain 4 residue 92 ASP Chi-restraints excluded: chain 5 residue 6 VAL Chi-restraints excluded: chain 5 residue 44 CYS Chi-restraints excluded: chain 6 residue 4 LEU Chi-restraints excluded: chain 6 residue 75 VAL Chi-restraints excluded: chain 6 residue 84 THR Chi-restraints excluded: chain 6 residue 85 MET Chi-restraints excluded: chain 6 residue 92 ASP Chi-restraints excluded: chain 7 residue 11 LEU Chi-restraints excluded: chain 7 residue 28 SER Chi-restraints excluded: chain 7 residue 79 SER Chi-restraints excluded: chain 9 residue 63 PHE Chi-restraints excluded: chain 9 residue 84 THR Chi-restraints excluded: chain 9 residue 92 ASP Chi-restraints excluded: chain 9 residue 97 ILE Chi-restraints excluded: chain b residue 85 MET Chi-restraints excluded: chain c residue 84 THR Chi-restraints excluded: chain c residue 92 ASP Chi-restraints excluded: chain d residue 4 LEU Chi-restraints excluded: chain d residue 79 SER Chi-restraints excluded: chain e residue 4 LEU Chi-restraints excluded: chain f residue 4 LEU Chi-restraints excluded: chain f residue 74 LEU Chi-restraints excluded: chain f residue 83 LEU Chi-restraints excluded: chain f residue 84 THR Chi-restraints excluded: chain f residue 92 ASP Chi-restraints excluded: chain g residue 11 LEU Chi-restraints excluded: chain g residue 28 SER Chi-restraints excluded: chain g residue 79 SER Chi-restraints excluded: chain g residue 92 ASP Chi-restraints excluded: chain h residue 47 LEU Chi-restraints excluded: chain i residue 84 THR Chi-restraints excluded: chain j residue 28 SER Chi-restraints excluded: chain j residue 79 SER Chi-restraints excluded: chain k residue 11 LEU Chi-restraints excluded: chain k residue 44 CYS Chi-restraints excluded: chain k residue 47 LEU Chi-restraints excluded: chain l residue 75 VAL Chi-restraints excluded: chain l residue 84 THR Chi-restraints excluded: chain m residue 28 SER Chi-restraints excluded: chain m residue 79 SER Chi-restraints excluded: chain o residue 84 THR Chi-restraints excluded: chain o residue 92 ASP Chi-restraints excluded: chain p residue 75 VAL Chi-restraints excluded: chain p residue 79 SER Chi-restraints excluded: chain p residue 92 ASP Chi-restraints excluded: chain p residue 101 GLU Chi-restraints excluded: chain q residue 88 SER Chi-restraints excluded: chain r residue 74 LEU Chi-restraints excluded: chain r residue 84 THR Chi-restraints excluded: chain r residue 92 ASP Chi-restraints excluded: chain s residue 28 SER Chi-restraints excluded: chain s residue 79 SER Chi-restraints excluded: chain s residue 92 ASP Chi-restraints excluded: chain t residue 4 LEU Chi-restraints excluded: chain u residue 92 ASP Chi-restraints excluded: chain v residue 75 VAL Chi-restraints excluded: chain v residue 92 ASP Chi-restraints excluded: chain y residue 79 SER Chi-restraints excluded: chain z residue 4 LEU Chi-restraints excluded: chain z residue 5 THR Chi-restraints excluded: chain AB residue 79 SER Chi-restraints excluded: chain AB residue 83 LEU Chi-restraints excluded: chain AC residue 47 LEU Chi-restraints excluded: chain AC residue 85 MET Chi-restraints excluded: chain AC residue 92 ASP Chi-restraints excluded: chain AE residue 55 PHE Chi-restraints excluded: chain AF residue 4 LEU Chi-restraints excluded: chain AF residue 47 LEU Chi-restraints excluded: chain AF residue 97 ILE Chi-restraints excluded: chain AG residue 4 LEU Chi-restraints excluded: chain AG residue 83 LEU Chi-restraints excluded: chain AH residue 4 LEU Chi-restraints excluded: chain AI residue 4 LEU Chi-restraints excluded: chain AJ residue 4 LEU Chi-restraints excluded: chain AJ residue 83 LEU Chi-restraints excluded: chain AK residue 4 LEU Chi-restraints excluded: chain AK residue 83 LEU Chi-restraints excluded: chain AL residue 102 LYS Chi-restraints excluded: chain AM residue 4 LEU Chi-restraints excluded: chain AM residue 83 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 750 random chunks: chunk 472 optimal weight: 0.7980 chunk 633 optimal weight: 7.9990 chunk 182 optimal weight: 7.9990 chunk 548 optimal weight: 5.9990 chunk 87 optimal weight: 8.9990 chunk 165 optimal weight: 4.9990 chunk 595 optimal weight: 20.0000 chunk 249 optimal weight: 2.9990 chunk 611 optimal weight: 10.0000 chunk 75 optimal weight: 9.9990 chunk 109 optimal weight: 20.0000 overall best weight: 4.5588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 8 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4210 r_free = 0.4210 target = 0.176360 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3398 r_free = 0.3398 target = 0.132137 restraints weight = 148513.576| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 25)----------------| | r_work = 0.3412 r_free = 0.3412 target = 0.132861 restraints weight = 141153.063| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3424 r_free = 0.3424 target = 0.133263 restraints weight = 107006.200| |-----------------------------------------------------------------------------| r_work (final): 0.3399 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7753 moved from start: 1.0336 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.044 61800 Z= 0.303 Angle : 0.802 13.560 83175 Z= 0.393 Chirality : 0.047 0.188 8775 Planarity : 0.006 0.104 11100 Dihedral : 5.313 22.940 8625 Min Nonbonded Distance : 2.412 Molprobity Statistics. All-atom Clashscore : 8.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 12.61 % Favored : 87.39 % Rotamer: Outliers : 2.35 % Allowed : 28.37 % Favored : 69.29 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.88 (0.10), residues: 7650 helix: 1.41 (0.14), residues: 1500 sheet: -1.90 (0.11), residues: 2250 loop : -1.93 (0.10), residues: 3900 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.007 0.002 HIS 5 66 PHE 0.038 0.002 PHE e 95 TYR 0.018 0.002 TYRAC 89 ARG 0.013 0.001 ARG y 59 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 19662.72 seconds wall clock time: 337 minutes 17.30 seconds (20237.30 seconds total)