Starting phenix.real_space_refine on Wed Feb 14 13:08:00 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6th3_10502/02_2024/6th3_10502.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6th3_10502/02_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_10502/02_2024/6th3_10502.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6th3_10502/02_2024/6th3_10502.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6th3_10502/02_2024/6th3_10502.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6th3_10502/02_2024/6th3_10502.pdb" } 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 Residue "A ARG 18": "NH1" <-> "NH2" Residue "B ARG 18": "NH1" <-> "NH2" Residue "C ARG 18": "NH1" <-> "NH2" Residue "D ARG 18": "NH1" <-> "NH2" Residue "E ARG 18": "NH1" <-> "NH2" Residue "F ARG 18": "NH1" <-> "NH2" Residue "G ARG 18": "NH1" <-> "NH2" Residue "H ARG 18": "NH1" <-> "NH2" Residue "I ARG 18": "NH1" <-> "NH2" Residue "J ARG 18": "NH1" <-> "NH2" Residue "K ARG 18": "NH1" <-> "NH2" Residue "L ARG 18": "NH1" <-> "NH2" Residue "M ARG 18": "NH1" <-> "NH2" Residue "N ARG 18": "NH1" <-> "NH2" Residue "O ARG 18": "NH1" <-> "NH2" Residue "P ARG 18": "NH1" <-> "NH2" Residue "Q ARG 18": "NH1" <-> "NH2" Residue "R ARG 18": "NH1" <-> "NH2" Residue "S ARG 18": "NH1" <-> "NH2" Residue "T ARG 18": "NH1" <-> "NH2" Residue "U ARG 18": "NH1" <-> "NH2" Residue "V ARG 18": "NH1" <-> "NH2" Residue "W ARG 18": "NH1" <-> "NH2" Residue "X ARG 18": "NH1" <-> "NH2" Residue "Y ARG 18": "NH1" <-> "NH2" Residue "Z ARG 18": "NH1" <-> "NH2" Residue "0 ARG 18": "NH1" <-> "NH2" Residue "1 ARG 18": "NH1" <-> "NH2" Residue "2 ARG 18": "NH1" <-> "NH2" Residue "3 ARG 18": "NH1" <-> "NH2" Residue "4 ARG 18": "NH1" <-> "NH2" Residue "5 ARG 18": "NH1" <-> "NH2" Residue "6 ARG 18": "NH1" <-> "NH2" Residue "7 ARG 18": "NH1" <-> "NH2" Residue "8 ARG 18": "NH1" <-> "NH2" Residue "9 ARG 18": "NH1" <-> "NH2" Residue "a ARG 18": "NH1" <-> "NH2" Residue "b ARG 18": "NH1" <-> "NH2" Residue "c ARG 18": "NH1" <-> "NH2" Residue "d ARG 18": "NH1" <-> "NH2" Residue "e ARG 18": "NH1" <-> "NH2" Residue "f ARG 18": "NH1" <-> "NH2" Residue "g ARG 18": "NH1" <-> "NH2" Residue "h ARG 18": "NH1" <-> "NH2" Residue "i ARG 18": "NH1" <-> "NH2" Residue "j ARG 18": "NH1" <-> "NH2" Residue "k ARG 18": "NH1" <-> "NH2" Residue "l ARG 18": "NH1" <-> "NH2" Residue "m ARG 18": "NH1" <-> "NH2" Residue "n ARG 18": "NH1" <-> "NH2" Residue "o ARG 18": "NH1" <-> "NH2" Residue "p ARG 18": "NH1" <-> "NH2" Residue "q ARG 18": "NH1" <-> "NH2" Residue "r ARG 18": "NH1" <-> "NH2" Residue "s ARG 18": "NH1" <-> "NH2" Residue "t ARG 18": "NH1" <-> "NH2" Residue "u ARG 18": "NH1" <-> "NH2" Residue "v ARG 18": "NH1" <-> "NH2" Residue "w ARG 18": "NH1" <-> "NH2" Residue "x ARG 18": "NH1" <-> "NH2" Residue "y ARG 18": "NH1" <-> "NH2" Residue "z ARG 18": "NH1" <-> "NH2" Residue "AA ARG 18": "NH1" <-> "NH2" Residue "AB ARG 18": "NH1" <-> "NH2" Residue "AC ARG 18": "NH1" <-> "NH2" Residue "AD ARG 18": "NH1" <-> "NH2" Residue "AE ARG 18": "NH1" <-> "NH2" Residue "AF ARG 18": "NH1" <-> "NH2" Residue "AG ARG 18": "NH1" <-> "NH2" Residue "AH ARG 18": "NH1" <-> "NH2" Residue "AI ARG 18": "NH1" <-> "NH2" Residue "AJ ARG 18": "NH1" <-> "NH2" Residue "AK ARG 18": "NH1" <-> "NH2" Residue "AL ARG 18": "NH1" <-> "NH2" Residue "AM ARG 18": "NH1" <-> "NH2" Time to flip residues: 0.19s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/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: 26.81, per 1000 atoms: 0.44 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 - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 16.82 Conformation dependent library (CDL) restraints added in 8.2 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: 5.81 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: 3.526A 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: 3.525A 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: 3.525A 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: 6.742A 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: 6.742A 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: 6.798A 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: 4.835A 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: 4.834A 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: 6.113A 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: 4.407A 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: 4.407A 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: 7.379A 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: 8.007A 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: 4.407A 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: 4.407A 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: 24.90 Time building geometry restraints manager: 18.62 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 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 bond pdb=" C SER t 28 " pdb=" N PRO t 29 " ideal model delta sigma weight residual 1.332 1.382 -0.051 1.34e-02 5.57e+03 1.42e+01 ... (remaining 61795 not shown) Histogram of bond angle deviations from ideal: 99.68 - 106.00: 1800 106.00 - 112.33: 28022 112.33 - 118.65: 18581 118.65 - 124.97: 33797 124.97 - 131.30: 975 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: 32483 8.61 - 17.21: 3667 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: 4642 0.032 - 0.064: 2577 0.064 - 0.096: 995 0.096 - 0.128: 436 0.128 - 0.160: 125 Chirality restraints: 8775 Sorted by residual: 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 ILE q 20 " pdb=" N ILE q 20 " pdb=" C ILE q 20 " pdb=" CB ILE q 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 H 40 " -0.051 5.00e-02 4.00e+02 7.75e-02 9.62e+00 pdb=" N PRO H 41 " 0.134 5.00e-02 4.00e+02 pdb=" CA PRO H 41 " -0.041 5.00e-02 4.00e+02 pdb=" CD PRO H 41 " -0.042 5.00e-02 4.00e+02 ... (remaining 11097 not shown) Histogram of nonbonded interaction distances: 2.27 - 2.79: 15229 2.79 - 3.32: 49832 3.32 - 3.85: 93478 3.85 - 4.37: 107674 4.37 - 4.90: 193719 Nonbonded interactions: 459932 Sorted by model distance: nonbonded pdb=" OD2 ASP f 69 " pdb=" NZ LYS i 7 " model vdw 2.268 2.520 nonbonded pdb=" OD2 ASP I 69 " pdb=" NZ LYS L 7 " model vdw 2.269 2.520 nonbonded pdb=" OD2 ASP i 69 " pdb=" NZ LYS l 7 " model vdw 2.269 2.520 nonbonded pdb=" OD2 ASP R 69 " pdb=" NZ LYS U 7 " model vdw 2.269 2.520 nonbonded pdb=" OD2 ASPAA 69 " pdb=" NZ LYSAD 7 " model vdw 2.269 2.520 ... (remaining 459927 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain '0' selection = chain '1' selection = chain '2' selection = chain '3' selection = chain '4' selection = chain '5' selection = chain '6' selection = chain '7' selection = chain '8' selection = chain '9' selection = chain 'A' selection = chain '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: 1.090 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: 0.080 Extract box with map and model: 6.200 Check model and map are aligned: 0.680 Set scattering table: 0.430 Process input model: 127.470 Find NCS groups from input model: 3.280 Set up NCS constraints: 0.960 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.510 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 142.710 ------------------------------------------------------------------------------- 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 0.160 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 : 5.103 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: 0.7321 (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: 0.4315 (Cg_endo) cc_final: 0.1987 (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: 0.7412 (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: 0.7518 (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: 0.6910 (t80) REVERT: y 45 GLU cc_start: 0.8190 (tt0) cc_final: 0.7550 (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: 0.3678 (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: 0.6188 time to fit residues: 2589.6600 Evaluate side-chains 1515 residues out of total 6225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1515 time to evaluate : 5.062 ------------------------------------------------------------------------------- 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: 0.6980 chunk 568 optimal weight: 7.9990 chunk 315 optimal weight: 9.9990 chunk 194 optimal weight: 8.9990 chunk 383 optimal weight: 50.0000 chunk 303 optimal weight: 0.0010 chunk 587 optimal weight: 4.9990 chunk 227 optimal weight: 7.9990 chunk 357 optimal weight: 3.9990 chunk 437 optimal weight: 1.9990 chunk 681 optimal weight: 50.0000 overall best weight: 2.3392 ------------------------------------------------------------------------------- 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 E 66 HIS ** G 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 66 HIS M 66 HIS S 66 HIS ** T 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 66 HIS Y 66 HIS 1 66 HIS 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 d 66 HIS g 66 HIS j 66 HIS m 66 HIS p 66 HIS s 66 HIS v 66 HIS y 66 HIS AA 66 HIS AB 66 HIS AE 66 HIS AG 66 HIS AJ 66 HIS ** AL 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AM 66 HIS Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6312 moved from start: 0.4977 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.091 61800 Z= 0.257 Angle : 0.793 10.863 83175 Z= 0.401 Chirality : 0.045 0.198 8775 Planarity : 0.008 0.080 11100 Dihedral : 6.035 23.396 8625 Min Nonbonded Distance : 2.152 Molprobity Statistics. All-atom Clashscore : 9.10 Ramachandran Plot: Outliers : 0.00 % Allowed : 14.46 % Favored : 85.54 % Rotamer: Outliers : 4.85 % Allowed : 15.71 % Favored : 79.44 % 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: -4.08 (0.09), residues: 7650 helix: -3.38 (0.07), residues: 1800 sheet: -2.46 (0.11), residues: 2175 loop : -2.38 (0.10), residues: 3675 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.010 0.003 HIS Q 66 PHE 0.035 0.003 PHE k 95 TYR 0.011 0.002 TYR x 9 ARG 0.008 0.001 ARGAF 22 *********************** 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 1943 residues out of total 6225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 302 poor density : 1641 time to evaluate : 5.180 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: A 25 PHE cc_start: 0.7703 (t80) cc_final: 0.7222 (t80) REVERT: A 45 GLU cc_start: 0.8451 (tt0) cc_final: 0.7767 (tp30) REVERT: B 14 GLU cc_start: 0.6181 (pm20) cc_final: 0.5356 (pt0) REVERT: B 102 LYS cc_start: 0.7120 (mttt) cc_final: 0.6623 (ptmm) REVERT: D 25 PHE cc_start: 0.7332 (t80) cc_final: 0.7112 (t80) REVERT: G 25 PHE cc_start: 0.7428 (t80) cc_final: 0.7127 (t80) REVERT: G 45 GLU cc_start: 0.8287 (tt0) cc_final: 0.7354 (tp30) REVERT: I 19 GLU cc_start: 0.6915 (pt0) cc_final: 0.6497 (pt0) REVERT: I 55 PHE cc_start: 0.6748 (m-10) cc_final: 0.5934 (m-80) REVERT: I 83 LEU cc_start: 0.8118 (OUTLIER) cc_final: 0.7837 (tm) REVERT: J 25 PHE cc_start: 0.7495 (t80) cc_final: 0.7219 (t80) REVERT: J 45 GLU cc_start: 0.8395 (tt0) cc_final: 0.7522 (tp30) REVERT: K 94 ILE cc_start: 0.7846 (mt) cc_final: 0.7489 (mt) REVERT: M 25 PHE cc_start: 0.7272 (t80) cc_final: 0.6981 (t80) REVERT: M 45 GLU cc_start: 0.8423 (tt0) cc_final: 0.7732 (tp30) REVERT: N 14 GLU cc_start: 0.6728 (pm20) cc_final: 0.5450 (pt0) REVERT: O 83 LEU cc_start: 0.8245 (OUTLIER) cc_final: 0.7814 (tm) REVERT: P 25 PHE cc_start: 0.7619 (t80) cc_final: 0.7136 (t80) REVERT: P 45 GLU cc_start: 0.8410 (tt0) cc_final: 0.7562 (tp30) REVERT: P 70 GLU cc_start: 0.7453 (mp0) cc_final: 0.6792 (mp0) REVERT: Q 14 GLU cc_start: 0.6615 (pm20) cc_final: 0.5702 (pt0) REVERT: Q 25 PHE cc_start: 0.6164 (t80) cc_final: 0.5208 (t80) REVERT: S 25 PHE cc_start: 0.7383 (t80) cc_final: 0.7101 (t80) REVERT: S 45 GLU cc_start: 0.8471 (tt0) cc_final: 0.7563 (tp30) REVERT: T 14 GLU cc_start: 0.6591 (pm20) cc_final: 0.5776 (pt0) REVERT: T 25 PHE cc_start: 0.6237 (t80) cc_final: 0.5731 (t80) REVERT: T 94 ILE cc_start: 0.8153 (mt) cc_final: 0.7937 (mt) REVERT: U 9 TYR cc_start: 0.8216 (m-80) cc_final: 0.7860 (m-10) REVERT: U 19 GLU cc_start: 0.6801 (pt0) cc_final: 0.6517 (pt0) REVERT: V 25 PHE cc_start: 0.7559 (t80) cc_final: 0.7191 (t80) REVERT: V 45 GLU cc_start: 0.8542 (tt0) cc_final: 0.7661 (tp30) REVERT: W 25 PHE cc_start: 0.6712 (t80) cc_final: 0.5569 (t80) REVERT: W 94 ILE cc_start: 0.8266 (mt) cc_final: 0.8064 (mt) REVERT: X 11 LEU cc_start: 0.7954 (OUTLIER) cc_final: 0.7667 (mp) REVERT: X 83 LEU cc_start: 0.8274 (OUTLIER) cc_final: 0.8054 (tm) REVERT: Y 25 PHE cc_start: 0.7524 (t80) cc_final: 0.7169 (t80) REVERT: Y 45 GLU cc_start: 0.8397 (tt0) cc_final: 0.7662 (tp30) REVERT: Y 73 ASP cc_start: 0.8214 (m-30) cc_final: 0.8014 (m-30) REVERT: Y 75 VAL cc_start: 0.9086 (OUTLIER) cc_final: 0.8877 (t) REVERT: Y 91 LYS cc_start: 0.9067 (OUTLIER) cc_final: 0.8618 (mmmt) REVERT: Z 14 GLU cc_start: 0.6497 (pm20) cc_final: 0.5565 (pt0) REVERT: 0 59 ARG cc_start: 0.6358 (ppt170) cc_final: 0.6150 (ptp-170) REVERT: 1 25 PHE cc_start: 0.7622 (t80) cc_final: 0.7328 (t80) REVERT: 1 45 GLU cc_start: 0.8556 (tt0) cc_final: 0.7724 (tp30) REVERT: 1 75 VAL cc_start: 0.9086 (t) cc_final: 0.8857 (t) REVERT: 2 14 GLU cc_start: 0.6801 (pm20) cc_final: 0.5638 (pt0) REVERT: 2 25 PHE cc_start: 0.6631 (t80) cc_final: 0.6151 (t80) REVERT: 3 19 GLU cc_start: 0.6777 (pt0) cc_final: 0.6398 (pt0) REVERT: 3 55 PHE cc_start: 0.6634 (m-10) cc_final: 0.5869 (m-80) REVERT: 3 83 LEU cc_start: 0.8330 (OUTLIER) cc_final: 0.7908 (tm) REVERT: 3 87 MET cc_start: 0.8290 (mtm) cc_final: 0.8056 (mtp) REVERT: 3 93 ASP cc_start: 0.7251 (m-30) cc_final: 0.7039 (m-30) REVERT: 4 25 PHE cc_start: 0.7468 (t80) cc_final: 0.7159 (t80) REVERT: 4 45 GLU cc_start: 0.8468 (tt0) cc_final: 0.7611 (tp30) REVERT: 5 14 GLU cc_start: 0.6500 (pm20) cc_final: 0.5471 (pt0) REVERT: 5 102 LYS cc_start: 0.6962 (mttt) cc_final: 0.6664 (ptmm) REVERT: 7 25 PHE cc_start: 0.7429 (t80) cc_final: 0.7195 (t80) REVERT: 7 45 GLU cc_start: 0.8431 (tt0) cc_final: 0.7618 (tp30) REVERT: 8 14 GLU cc_start: 0.6209 (pm20) cc_final: 0.5642 (pt0) REVERT: 9 13 LYS cc_start: 0.6950 (tttp) cc_final: 0.6594 (tptt) REVERT: 9 47 LEU cc_start: 0.8678 (OUTLIER) cc_final: 0.8274 (tt) REVERT: a 45 GLU cc_start: 0.8445 (tt0) cc_final: 0.7566 (tp30) REVERT: b 14 GLU cc_start: 0.6102 (pm20) cc_final: 0.5394 (pt0) REVERT: b 25 PHE cc_start: 0.6548 (t80) cc_final: 0.5265 (t80) REVERT: d 25 PHE cc_start: 0.7549 (t80) cc_final: 0.7153 (t80) REVERT: d 45 GLU cc_start: 0.8598 (tt0) cc_final: 0.7852 (tp30) REVERT: d 94 ILE cc_start: 0.8870 (mp) cc_final: 0.8507 (mt) REVERT: e 14 GLU cc_start: 0.6733 (pm20) cc_final: 0.5791 (pt0) REVERT: e 25 PHE cc_start: 0.6521 (t80) cc_final: 0.5631 (t80) REVERT: e 43 PRO cc_start: 0.5752 (Cg_endo) cc_final: 0.3955 (Cg_exo) REVERT: e 88 SER cc_start: 0.7299 (OUTLIER) cc_final: 0.7014 (t) REVERT: g 25 PHE cc_start: 0.7601 (t80) cc_final: 0.7377 (t80) REVERT: g 45 GLU cc_start: 0.8485 (tt0) cc_final: 0.7588 (tp30) REVERT: h 4 LEU cc_start: 0.7185 (OUTLIER) cc_final: 0.6877 (tm) REVERT: h 14 GLU cc_start: 0.6050 (pm20) cc_final: 0.5248 (pt0) REVERT: h 25 PHE cc_start: 0.6109 (t80) cc_final: 0.5312 (t80) REVERT: j 25 PHE cc_start: 0.7707 (t80) cc_final: 0.7243 (t80) REVERT: j 45 GLU cc_start: 0.8462 (tt0) cc_final: 0.7798 (tp30) REVERT: k 14 GLU cc_start: 0.6789 (pm20) cc_final: 0.5919 (pt0) REVERT: k 68 ARG cc_start: 0.7410 (OUTLIER) cc_final: 0.7114 (ttm170) REVERT: k 91 LYS cc_start: 0.8324 (tppt) cc_final: 0.7945 (tmmt) REVERT: l 9 TYR cc_start: 0.8500 (m-80) cc_final: 0.8175 (m-10) REVERT: m 25 PHE cc_start: 0.7692 (t80) cc_final: 0.7145 (t80) REVERT: m 45 GLU cc_start: 0.8462 (tt0) cc_final: 0.7639 (tp30) REVERT: m 94 ILE cc_start: 0.8959 (mp) cc_final: 0.8596 (mt) REVERT: n 14 GLU cc_start: 0.6151 (pm20) cc_final: 0.5466 (pt0) REVERT: n 25 PHE cc_start: 0.6790 (t80) cc_final: 0.5704 (t80) REVERT: n 88 SER cc_start: 0.7612 (OUTLIER) cc_final: 0.7250 (t) REVERT: o 80 ASP cc_start: 0.7726 (p0) cc_final: 0.7522 (p0) REVERT: p 45 GLU cc_start: 0.8511 (tt0) cc_final: 0.7713 (tp30) REVERT: q 14 GLU cc_start: 0.6350 (pm20) cc_final: 0.5521 (pt0) REVERT: q 25 PHE cc_start: 0.6417 (t80) cc_final: 0.5390 (t80) REVERT: s 25 PHE cc_start: 0.7772 (t80) cc_final: 0.7379 (t80) REVERT: s 45 GLU cc_start: 0.8442 (tt0) cc_final: 0.7658 (tp30) REVERT: t 14 GLU cc_start: 0.6142 (pm20) cc_final: 0.5614 (pt0) REVERT: t 88 SER cc_start: 0.7894 (OUTLIER) cc_final: 0.7666 (t) REVERT: u 83 LEU cc_start: 0.8371 (OUTLIER) cc_final: 0.8157 (tm) REVERT: v 25 PHE cc_start: 0.7812 (t80) cc_final: 0.7208 (t80) REVERT: v 45 GLU cc_start: 0.8562 (tt0) cc_final: 0.7679 (tp30) REVERT: w 14 GLU cc_start: 0.6418 (pm20) cc_final: 0.5429 (pt0) REVERT: w 25 PHE cc_start: 0.6237 (t80) cc_final: 0.6016 (t80) REVERT: w 102 LYS cc_start: 0.7057 (mttt) cc_final: 0.6744 (ptmm) REVERT: y 11 LEU cc_start: 0.9320 (OUTLIER) cc_final: 0.9105 (mm) REVERT: y 25 PHE cc_start: 0.7460 (t80) cc_final: 0.7009 (t80) REVERT: y 45 GLU cc_start: 0.8547 (tt0) cc_final: 0.7663 (tp30) REVERT: z 14 GLU cc_start: 0.6433 (pm20) cc_final: 0.5791 (pt0) REVERT: AB 45 GLU cc_start: 0.8491 (tt0) cc_final: 0.8094 (tm-30) REVERT: AB 96 ARG cc_start: 0.7328 (mtt90) cc_final: 0.7080 (mtt90) REVERT: AC 14 GLU cc_start: 0.6663 (pm20) cc_final: 0.5709 (pt0) REVERT: AC 25 PHE cc_start: 0.6798 (t80) cc_final: 0.6031 (t80) REVERT: AC 102 LYS cc_start: 0.6735 (mttt) cc_final: 0.6526 (ptmm) REVERT: AF 14 GLU cc_start: 0.6266 (pm20) cc_final: 0.5734 (pt0) REVERT: AF 25 PHE cc_start: 0.6825 (t80) cc_final: 0.6442 (t80) REVERT: AI 14 GLU cc_start: 0.6370 (pm20) cc_final: 0.5990 (pt0) REVERT: AL 14 GLU cc_start: 0.6113 (pm20) cc_final: 0.5461 (pt0) REVERT: AL 102 LYS cc_start: 0.7162 (mttt) cc_final: 0.6684 (ptmm) outliers start: 302 outliers final: 155 residues processed: 1781 average time/residue: 0.6138 time to fit residues: 1853.7821 Evaluate side-chains 1584 residues out of total 6225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 170 poor density : 1414 time to evaluate : 5.158 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 SER Chi-restraints excluded: chain A residue 80 ASP Chi-restraints excluded: chain A residue 92 ASP Chi-restraints excluded: chain B residue 49 SER Chi-restraints excluded: chain C residue 10 LEU Chi-restraints excluded: chain C residue 92 ASP Chi-restraints excluded: chain D residue 51 VAL 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 G residue 51 VAL Chi-restraints excluded: chain G residue 80 ASP Chi-restraints excluded: chain G 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 83 LEU Chi-restraints excluded: chain J residue 4 LEU Chi-restraints excluded: chain J residue 80 ASP 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 48 LEU Chi-restraints excluded: chain M residue 80 ASP Chi-restraints excluded: chain N residue 88 SER Chi-restraints excluded: chain O residue 10 LEU Chi-restraints excluded: chain O residue 83 LEU Chi-restraints excluded: chain P residue 92 ASP Chi-restraints excluded: chain P residue 103 LYS Chi-restraints excluded: chain Q residue 79 SER Chi-restraints excluded: chain Q residue 80 ASP Chi-restraints excluded: chain R residue 10 LEU Chi-restraints excluded: chain R residue 44 CYS Chi-restraints excluded: chain S residue 4 LEU Chi-restraints excluded: chain S residue 80 ASP Chi-restraints excluded: chain S residue 103 LYS Chi-restraints excluded: chain T residue 49 SER Chi-restraints excluded: chain T residue 80 ASP 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 U residue 92 ASP Chi-restraints excluded: chain V residue 80 ASP Chi-restraints excluded: chain V residue 92 ASP Chi-restraints excluded: chain W residue 49 SER Chi-restraints excluded: chain W residue 80 ASP Chi-restraints excluded: chain X residue 10 LEU Chi-restraints excluded: chain X residue 11 LEU Chi-restraints excluded: chain X residue 83 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 75 VAL Chi-restraints excluded: chain Y residue 80 ASP Chi-restraints excluded: chain Y residue 91 LYS Chi-restraints excluded: chain Y residue 92 ASP Chi-restraints excluded: chain Z residue 49 SER Chi-restraints excluded: chain Z residue 66 HIS Chi-restraints excluded: chain Z residue 88 SER Chi-restraints excluded: chain 0 residue 4 LEU Chi-restraints excluded: chain 1 residue 51 VAL Chi-restraints excluded: chain 1 residue 80 ASP Chi-restraints excluded: chain 1 residue 92 ASP Chi-restraints excluded: chain 2 residue 49 SER Chi-restraints excluded: chain 2 residue 80 ASP Chi-restraints excluded: chain 2 residue 88 SER Chi-restraints excluded: chain 3 residue 10 LEU Chi-restraints excluded: chain 3 residue 83 LEU Chi-restraints excluded: chain 3 residue 92 ASP Chi-restraints excluded: chain 4 residue 80 ASP Chi-restraints excluded: chain 5 residue 47 LEU Chi-restraints excluded: chain 5 residue 80 ASP Chi-restraints excluded: chain 6 residue 10 LEU Chi-restraints excluded: chain 6 residue 44 CYS Chi-restraints excluded: chain 6 residue 47 LEU 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 7 residue 80 ASP Chi-restraints excluded: chain 8 residue 49 SER Chi-restraints excluded: chain 8 residue 80 ASP Chi-restraints excluded: chain 9 residue 10 LEU Chi-restraints excluded: chain 9 residue 47 LEU Chi-restraints excluded: chain 9 residue 92 ASP Chi-restraints excluded: chain a residue 51 VAL Chi-restraints excluded: chain a residue 80 ASP Chi-restraints excluded: chain a residue 92 ASP Chi-restraints excluded: chain b residue 49 SER Chi-restraints excluded: chain c residue 10 LEU Chi-restraints excluded: chain c residue 47 LEU Chi-restraints excluded: chain c residue 92 ASP Chi-restraints excluded: chain d residue 51 VAL Chi-restraints excluded: chain d residue 80 ASP Chi-restraints excluded: chain d residue 92 ASP Chi-restraints excluded: chain e residue 49 SER Chi-restraints excluded: chain e residue 88 SER 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 4 LEU Chi-restraints excluded: chain h residue 49 SER Chi-restraints excluded: chain h residue 74 LEU Chi-restraints excluded: chain h residue 80 ASP 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 80 ASP Chi-restraints excluded: chain k residue 11 LEU Chi-restraints excluded: chain k residue 47 LEU Chi-restraints excluded: chain k residue 49 SER Chi-restraints excluded: chain k residue 68 ARG Chi-restraints excluded: chain l residue 10 LEU Chi-restraints excluded: chain l residue 47 LEU Chi-restraints excluded: chain l residue 92 ASP Chi-restraints excluded: chain m residue 28 SER Chi-restraints excluded: chain m residue 51 VAL Chi-restraints excluded: chain m residue 80 ASP Chi-restraints excluded: chain m residue 92 ASP Chi-restraints excluded: chain n residue 49 SER 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 q residue 47 LEU Chi-restraints excluded: chain q residue 49 SER Chi-restraints excluded: chain r residue 10 LEU Chi-restraints excluded: chain r residue 48 LEU Chi-restraints excluded: chain r residue 92 ASP Chi-restraints excluded: chain s residue 28 SER Chi-restraints excluded: chain s residue 48 LEU Chi-restraints excluded: chain s residue 92 ASP Chi-restraints excluded: chain t residue 47 LEU Chi-restraints excluded: chain t residue 49 SER Chi-restraints excluded: chain t residue 80 ASP 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 83 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 80 ASP Chi-restraints excluded: chain v residue 92 ASP Chi-restraints excluded: chain w residue 49 SER 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 4 LEU Chi-restraints excluded: chain y residue 11 LEU Chi-restraints excluded: chain y residue 80 ASP Chi-restraints excluded: chain z residue 49 SER Chi-restraints excluded: chain z residue 88 SER Chi-restraints excluded: chain AB residue 80 ASP Chi-restraints excluded: chain AC residue 47 LEU Chi-restraints excluded: chain AC residue 49 SER Chi-restraints excluded: chain AF residue 49 SER Chi-restraints excluded: chain AF residue 73 ASP Chi-restraints excluded: chain AI residue 49 SER Chi-restraints excluded: chain AI residue 80 ASP Chi-restraints excluded: chain AL residue 49 SER 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: 6.9990 chunk 566 optimal weight: 9.9990 chunk 463 optimal weight: 0.4980 chunk 187 optimal weight: 10.0000 chunk 682 optimal weight: 50.0000 chunk 737 optimal weight: 6.9990 chunk 607 optimal weight: 5.9990 chunk 676 optimal weight: 10.0000 chunk 232 optimal weight: 8.9990 chunk 547 optimal weight: 9.9990 overall best weight: 5.8988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 64 GLN ** G 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 64 GLN ** J 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 64 GLN ** P 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 64 GLN X 64 GLN Z 66 HIS 3 64 GLN ** 5 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 6 64 GLN c 64 GLN f 64 GLN i 64 GLN l 64 GLN ** n 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 64 GLN ** w 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** x 66 HIS AD 66 HIS AH 66 HIS AK 66 HIS ** AL 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6803 moved from start: 0.7664 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.095 61800 Z= 0.361 Angle : 0.779 10.492 83175 Z= 0.402 Chirality : 0.046 0.212 8775 Planarity : 0.007 0.078 11100 Dihedral : 6.083 25.807 8625 Min Nonbonded Distance : 2.125 Molprobity Statistics. All-atom Clashscore : 10.63 Ramachandran Plot: Outliers : 0.00 % Allowed : 14.39 % Favored : 85.61 % Rotamer: Outliers : 5.57 % Allowed : 17.25 % Favored : 77.17 % 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: -3.12 (0.09), residues: 7650 helix: -1.31 (0.11), residues: 1725 sheet: -2.07 (0.12), residues: 2250 loop : -2.39 (0.10), residues: 3675 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.009 0.002 HIS Q 66 PHE 0.028 0.002 PHE w 95 TYR 0.018 0.002 TYR I 9 ARG 0.008 0.001 ARG y 59 *********************** 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 1995 residues out of total 6225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 347 poor density : 1648 time to evaluate : 5.321 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 45 GLU cc_start: 0.8566 (tt0) cc_final: 0.7963 (tp30) REVERT: B 14 GLU cc_start: 0.6666 (pm20) cc_final: 0.5733 (pt0) REVERT: C 80 ASP cc_start: 0.7952 (p0) cc_final: 0.7632 (p0) REVERT: D 85 MET cc_start: 0.8650 (tpp) cc_final: 0.7864 (tmm) REVERT: D 91 LYS cc_start: 0.9113 (OUTLIER) cc_final: 0.8749 (mptt) REVERT: D 101 GLU cc_start: 0.8226 (pm20) cc_final: 0.7512 (tm-30) REVERT: F 11 LEU cc_start: 0.8660 (mp) cc_final: 0.8422 (mp) REVERT: G 45 GLU cc_start: 0.8647 (tt0) cc_final: 0.7921 (tp30) REVERT: G 73 ASP cc_start: 0.8871 (m-30) cc_final: 0.8639 (m-30) REVERT: I 69 ASP cc_start: 0.8266 (p0) cc_final: 0.8004 (p0) REVERT: I 80 ASP cc_start: 0.8210 (p0) cc_final: 0.7777 (p0) REVERT: J 45 GLU cc_start: 0.8598 (tt0) cc_final: 0.7865 (tp30) REVERT: J 91 LYS cc_start: 0.9076 (OUTLIER) cc_final: 0.8283 (mptt) REVERT: J 94 ILE cc_start: 0.9214 (mp) cc_final: 0.8985 (mt) REVERT: K 69 ASP cc_start: 0.7293 (p0) cc_final: 0.6742 (p0) REVERT: K 91 LYS cc_start: 0.8511 (tppt) cc_final: 0.8070 (tmtt) REVERT: L 80 ASP cc_start: 0.7917 (p0) cc_final: 0.7541 (p0) REVERT: M 4 LEU cc_start: 0.8759 (OUTLIER) cc_final: 0.8437 (tm) REVERT: M 45 GLU cc_start: 0.8760 (tt0) cc_final: 0.7891 (tp30) REVERT: M 85 MET cc_start: 0.8743 (tpp) cc_final: 0.8358 (tmm) REVERT: M 89 TYR cc_start: 0.8309 (m-10) cc_final: 0.8091 (m-10) REVERT: M 91 LYS cc_start: 0.8884 (OUTLIER) cc_final: 0.8568 (mmmt) REVERT: O 10 LEU cc_start: 0.8879 (OUTLIER) cc_final: 0.8669 (tt) REVERT: O 21 ARG cc_start: 0.8781 (OUTLIER) cc_final: 0.8532 (mmm160) REVERT: O 47 LEU cc_start: 0.9299 (tp) cc_final: 0.8978 (tt) REVERT: O 80 ASP cc_start: 0.8185 (p0) cc_final: 0.7956 (p0) REVERT: O 93 ASP cc_start: 0.8227 (m-30) cc_final: 0.7556 (m-30) REVERT: P 45 GLU cc_start: 0.8563 (tt0) cc_final: 0.7926 (tp30) REVERT: Q 14 GLU cc_start: 0.6761 (pm20) cc_final: 0.5739 (pt0) REVERT: Q 25 PHE cc_start: 0.7128 (t80) cc_final: 0.6176 (t80) REVERT: R 5 THR cc_start: 0.9548 (m) cc_final: 0.9316 (t) REVERT: R 80 ASP cc_start: 0.8348 (p0) cc_final: 0.8029 (p0) REVERT: S 45 GLU cc_start: 0.8704 (tt0) cc_final: 0.8038 (tp30) REVERT: S 85 MET cc_start: 0.8780 (tpp) cc_final: 0.8559 (tpp) REVERT: T 74 LEU cc_start: 0.8933 (OUTLIER) cc_final: 0.8670 (mt) REVERT: U 55 PHE cc_start: 0.8009 (OUTLIER) cc_final: 0.7786 (m-80) REVERT: U 68 ARG cc_start: 0.7927 (mtt-85) cc_final: 0.7719 (mtt90) REVERT: V 25 PHE cc_start: 0.8535 (t80) cc_final: 0.7881 (t80) REVERT: V 45 GLU cc_start: 0.8690 (tt0) cc_final: 0.7947 (tp30) REVERT: V 73 ASP cc_start: 0.8879 (m-30) cc_final: 0.8457 (m-30) REVERT: W 14 GLU cc_start: 0.6846 (pm20) cc_final: 0.5499 (pt0) REVERT: W 25 PHE cc_start: 0.7087 (t80) cc_final: 0.6241 (t80) REVERT: X 14 GLU cc_start: 0.7607 (mp0) cc_final: 0.7343 (mp0) REVERT: X 21 ARG cc_start: 0.8635 (OUTLIER) cc_final: 0.8414 (mmm160) REVERT: X 80 ASP cc_start: 0.8287 (p0) cc_final: 0.7965 (p0) REVERT: Y 45 GLU cc_start: 0.8592 (tt0) cc_final: 0.7949 (tp30) REVERT: Y 73 ASP cc_start: 0.8908 (m-30) cc_final: 0.8681 (m-30) REVERT: Z 69 ASP cc_start: 0.7369 (p0) cc_final: 0.7056 (p0) REVERT: 0 80 ASP cc_start: 0.7996 (p0) cc_final: 0.7573 (p0) REVERT: 1 45 GLU cc_start: 0.8685 (tt0) cc_final: 0.7960 (tp30) REVERT: 2 14 GLU cc_start: 0.7090 (pm20) cc_final: 0.6882 (pm20) REVERT: 2 69 ASP cc_start: 0.7621 (p0) cc_final: 0.7366 (p0) REVERT: 3 10 LEU cc_start: 0.8816 (OUTLIER) cc_final: 0.8551 (tt) REVERT: 3 80 ASP cc_start: 0.8117 (p0) cc_final: 0.7868 (p0) REVERT: 4 45 GLU cc_start: 0.8625 (tt0) cc_final: 0.7945 (tp30) REVERT: 5 14 GLU cc_start: 0.7022 (pm20) cc_final: 0.5576 (pt0) REVERT: 6 80 ASP cc_start: 0.8262 (p0) cc_final: 0.8000 (p0) REVERT: 7 4 LEU cc_start: 0.8781 (OUTLIER) cc_final: 0.8489 (tm) REVERT: 7 45 GLU cc_start: 0.8593 (tt0) cc_final: 0.7962 (tp30) REVERT: 7 91 LYS cc_start: 0.8841 (mmmt) cc_final: 0.8571 (mmmt) REVERT: 8 14 GLU cc_start: 0.6708 (pm20) cc_final: 0.5611 (pt0) REVERT: 8 69 ASP cc_start: 0.7265 (p0) cc_final: 0.6679 (p0) REVERT: 8 71 ASP cc_start: 0.8053 (m-30) cc_final: 0.7847 (m-30) REVERT: a 45 GLU cc_start: 0.8716 (tt0) cc_final: 0.8011 (tp30) REVERT: b 14 GLU cc_start: 0.6521 (pm20) cc_final: 0.6289 (pm20) REVERT: b 25 PHE cc_start: 0.7364 (t80) cc_final: 0.6598 (t80) REVERT: c 80 ASP cc_start: 0.8017 (p0) cc_final: 0.7733 (p0) REVERT: d 45 GLU cc_start: 0.8695 (tt0) cc_final: 0.8119 (tp30) REVERT: d 94 ILE cc_start: 0.9456 (mp) cc_final: 0.9197 (mt) REVERT: e 3 SER cc_start: 0.6998 (t) cc_final: 0.6641 (m) REVERT: e 69 ASP cc_start: 0.7410 (p0) cc_final: 0.7187 (p0) REVERT: g 25 PHE cc_start: 0.8575 (t80) cc_final: 0.8050 (t80) REVERT: g 45 GLU cc_start: 0.8676 (tt0) cc_final: 0.7987 (tp30) REVERT: g 95 PHE cc_start: 0.9038 (t80) cc_final: 0.8679 (t80) REVERT: h 14 GLU cc_start: 0.6605 (pm20) cc_final: 0.5267 (pt0) REVERT: h 25 PHE cc_start: 0.7208 (t80) cc_final: 0.6769 (t80) REVERT: i 80 ASP cc_start: 0.8236 (p0) cc_final: 0.7894 (p0) REVERT: j 45 GLU cc_start: 0.8730 (tt0) cc_final: 0.8179 (tp30) REVERT: j 73 ASP cc_start: 0.8863 (m-30) cc_final: 0.8650 (m-30) REVERT: j 89 TYR cc_start: 0.8237 (m-10) cc_final: 0.7948 (m-10) REVERT: j 91 LYS cc_start: 0.8864 (mmmt) cc_final: 0.8551 (mmmt) REVERT: k 3 SER cc_start: 0.7156 (t) cc_final: 0.6804 (m) REVERT: k 69 ASP cc_start: 0.8026 (p0) cc_final: 0.7724 (p0) REVERT: k 91 LYS cc_start: 0.8607 (tppt) cc_final: 0.8092 (tmmt) REVERT: k 102 LYS cc_start: 0.7055 (mttt) cc_final: 0.6749 (ptmm) REVERT: m 45 GLU cc_start: 0.8634 (tt0) cc_final: 0.7860 (tp30) REVERT: m 73 ASP cc_start: 0.8970 (m-30) cc_final: 0.8705 (m-30) REVERT: m 94 ILE cc_start: 0.9481 (mp) cc_final: 0.9068 (mt) REVERT: n 25 PHE cc_start: 0.7260 (t80) cc_final: 0.6114 (t80) REVERT: p 45 GLU cc_start: 0.8552 (tt0) cc_final: 0.7933 (tp30) REVERT: q 3 SER cc_start: 0.7334 (t) cc_final: 0.7061 (m) REVERT: q 14 GLU cc_start: 0.6803 (pm20) cc_final: 0.5499 (pt0) REVERT: q 25 PHE cc_start: 0.7177 (t80) cc_final: 0.6571 (t80) REVERT: q 69 ASP cc_start: 0.7217 (p0) cc_final: 0.6884 (p0) REVERT: s 45 GLU cc_start: 0.8770 (tt0) cc_final: 0.8004 (tp30) REVERT: s 85 MET cc_start: 0.8817 (tpp) cc_final: 0.8614 (tpp) REVERT: t 4 LEU cc_start: 0.8504 (OUTLIER) cc_final: 0.8142 (tm) REVERT: u 10 LEU cc_start: 0.8819 (OUTLIER) cc_final: 0.8527 (tt) REVERT: u 14 GLU cc_start: 0.6728 (mp0) cc_final: 0.6478 (mp0) REVERT: u 66 HIS cc_start: 0.7548 (m90) cc_final: 0.7083 (m90) REVERT: u 70 GLU cc_start: 0.8709 (pm20) cc_final: 0.8388 (pm20) REVERT: v 45 GLU cc_start: 0.8562 (tt0) cc_final: 0.7808 (tp30) REVERT: w 14 GLU cc_start: 0.6972 (pm20) cc_final: 0.5587 (pt0) REVERT: w 25 PHE cc_start: 0.7340 (t80) cc_final: 0.6623 (t80) REVERT: x 70 GLU cc_start: 0.8108 (pm20) cc_final: 0.7470 (pm20) REVERT: y 45 GLU cc_start: 0.8775 (tt0) cc_final: 0.8127 (tp30) REVERT: y 93 ASP cc_start: 0.8086 (p0) cc_final: 0.7312 (t0) REVERT: AB 7 LYS cc_start: 0.8480 (tptt) cc_final: 0.8276 (tttp) REVERT: AB 45 GLU cc_start: 0.8547 (tt0) cc_final: 0.7982 (tm-30) REVERT: AC 69 ASP cc_start: 0.7635 (p0) cc_final: 0.7075 (p0) REVERT: AF 3 SER cc_start: 0.6778 (t) cc_final: 0.6521 (m) REVERT: AF 14 GLU cc_start: 0.6804 (pm20) cc_final: 0.6052 (pt0) REVERT: AF 69 ASP cc_start: 0.7553 (p0) cc_final: 0.7288 (p0) REVERT: AF 74 LEU cc_start: 0.8833 (OUTLIER) cc_final: 0.8589 (mt) REVERT: AF 87 MET cc_start: 0.7292 (tpp) cc_final: 0.7056 (ttm) REVERT: AI 63 PHE cc_start: 0.8576 (p90) cc_final: 0.8370 (p90) REVERT: AL 14 GLU cc_start: 0.6534 (pm20) cc_final: 0.5513 (pt0) REVERT: AL 69 ASP cc_start: 0.7508 (p0) cc_final: 0.7139 (p0) outliers start: 347 outliers final: 148 residues processed: 1809 average time/residue: 0.5310 time to fit residues: 1633.6332 Evaluate side-chains 1480 residues out of total 6225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 162 poor density : 1318 time to evaluate : 5.129 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 15 ASP Chi-restraints excluded: chain A residue 28 SER Chi-restraints excluded: chain A residue 80 ASP Chi-restraints excluded: chain A residue 92 ASP Chi-restraints excluded: chain B residue 66 HIS Chi-restraints excluded: chain B residue 97 ILE Chi-restraints excluded: chain C residue 4 LEU Chi-restraints excluded: chain C residue 85 MET Chi-restraints excluded: chain D residue 91 LYS Chi-restraints excluded: chain F residue 4 LEU Chi-restraints excluded: chain F residue 44 CYS 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 F residue 92 ASP Chi-restraints excluded: chain G residue 92 ASP Chi-restraints excluded: chain I residue 74 LEU Chi-restraints excluded: chain I residue 85 MET Chi-restraints excluded: chain I residue 94 ILE Chi-restraints excluded: chain J residue 80 ASP Chi-restraints excluded: chain J residue 91 LYS Chi-restraints excluded: chain J residue 92 ASP Chi-restraints excluded: chain L residue 4 LEU Chi-restraints excluded: chain L residue 63 PHE Chi-restraints excluded: chain L residue 92 ASP Chi-restraints excluded: chain M residue 4 LEU Chi-restraints excluded: chain M residue 91 LYS Chi-restraints excluded: chain M residue 92 ASP Chi-restraints excluded: chain N residue 4 LEU Chi-restraints excluded: chain N residue 74 LEU Chi-restraints excluded: chain N residue 88 SER Chi-restraints excluded: chain O residue 10 LEU Chi-restraints excluded: chain O residue 21 ARG Chi-restraints excluded: chain O residue 74 LEU Chi-restraints excluded: chain P residue 15 ASP Chi-restraints excluded: chain P residue 92 ASP Chi-restraints excluded: chain R residue 4 LEU Chi-restraints excluded: chain S residue 80 ASP Chi-restraints excluded: chain S residue 92 ASP Chi-restraints excluded: chain T residue 4 LEU Chi-restraints excluded: chain T residue 74 LEU Chi-restraints excluded: chain T residue 88 SER Chi-restraints excluded: chain T residue 92 ASP Chi-restraints excluded: chain U residue 4 LEU Chi-restraints excluded: chain U residue 44 CYS Chi-restraints excluded: chain U residue 55 PHE Chi-restraints excluded: chain U residue 85 MET Chi-restraints excluded: chain U residue 92 ASP Chi-restraints excluded: chain V residue 80 ASP Chi-restraints excluded: chain V residue 92 ASP Chi-restraints excluded: chain W residue 47 LEU Chi-restraints excluded: chain X residue 21 ARG Chi-restraints excluded: chain X residue 63 PHE Chi-restraints excluded: chain X residue 74 LEU Chi-restraints excluded: chain X residue 94 ILE Chi-restraints excluded: chain Y residue 28 SER Chi-restraints excluded: chain Y residue 80 ASP Chi-restraints excluded: chain Y residue 90 VAL Chi-restraints excluded: chain Y residue 92 ASP Chi-restraints excluded: chain Z residue 88 SER Chi-restraints excluded: chain Z residue 92 ASP Chi-restraints excluded: chain 1 residue 15 ASP Chi-restraints excluded: chain 1 residue 79 SER Chi-restraints excluded: chain 1 residue 92 ASP Chi-restraints excluded: chain 2 residue 4 LEU Chi-restraints excluded: chain 2 residue 6 VAL Chi-restraints excluded: chain 2 residue 47 LEU Chi-restraints excluded: chain 2 residue 49 SER Chi-restraints excluded: chain 2 residue 88 SER Chi-restraints excluded: chain 3 residue 10 LEU Chi-restraints excluded: chain 3 residue 92 ASP Chi-restraints excluded: chain 6 residue 44 CYS Chi-restraints excluded: chain 6 residue 85 MET Chi-restraints excluded: chain 6 residue 94 ILE Chi-restraints excluded: chain 7 residue 4 LEU Chi-restraints excluded: chain 7 residue 28 SER Chi-restraints excluded: chain 7 residue 92 ASP Chi-restraints excluded: chain 8 residue 10 LEU Chi-restraints excluded: chain 8 residue 92 ASP Chi-restraints excluded: chain 9 residue 28 SER Chi-restraints excluded: chain 9 residue 47 LEU Chi-restraints excluded: chain 9 residue 63 PHE Chi-restraints excluded: chain 9 residue 85 MET Chi-restraints excluded: chain a residue 92 ASP Chi-restraints excluded: chain b residue 4 LEU Chi-restraints excluded: chain b residue 49 SER 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 92 ASP Chi-restraints excluded: chain e residue 47 LEU Chi-restraints excluded: chain e residue 49 SER Chi-restraints excluded: chain e residue 79 SER Chi-restraints excluded: chain e residue 88 SER Chi-restraints excluded: chain f residue 63 PHE Chi-restraints excluded: chain g residue 4 LEU Chi-restraints excluded: chain g residue 11 LEU Chi-restraints excluded: chain g residue 15 ASP Chi-restraints excluded: chain g residue 80 ASP Chi-restraints excluded: chain h residue 4 LEU Chi-restraints excluded: chain h residue 49 SER Chi-restraints excluded: chain h residue 59 ARG Chi-restraints excluded: chain h residue 74 LEU Chi-restraints excluded: chain h residue 88 SER Chi-restraints excluded: chain i residue 94 ILE Chi-restraints excluded: chain j residue 28 SER Chi-restraints excluded: chain j residue 79 SER Chi-restraints excluded: chain j residue 92 ASP Chi-restraints excluded: chain k residue 4 LEU Chi-restraints excluded: chain l residue 28 SER Chi-restraints excluded: chain l residue 85 MET Chi-restraints excluded: chain m residue 80 ASP Chi-restraints excluded: chain m residue 92 ASP Chi-restraints excluded: chain n residue 49 SER Chi-restraints excluded: chain n residue 79 SER Chi-restraints excluded: chain n residue 92 ASP Chi-restraints excluded: chain o residue 92 ASP Chi-restraints excluded: chain o residue 94 ILE Chi-restraints excluded: chain p residue 15 ASP Chi-restraints excluded: chain p residue 92 ASP Chi-restraints excluded: chain q residue 79 SER Chi-restraints excluded: chain q residue 88 SER Chi-restraints excluded: chain q residue 97 ILE Chi-restraints excluded: chain r residue 85 MET Chi-restraints excluded: chain r residue 92 ASP Chi-restraints excluded: chain s residue 28 SER Chi-restraints excluded: chain s residue 48 LEU 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 49 SER Chi-restraints excluded: chain t residue 92 ASP Chi-restraints excluded: chain u residue 4 LEU Chi-restraints excluded: chain u residue 10 LEU Chi-restraints excluded: chain u residue 85 MET Chi-restraints excluded: chain u residue 92 ASP 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 49 SER Chi-restraints excluded: chain w residue 74 LEU Chi-restraints excluded: chain w residue 97 ILE Chi-restraints excluded: chain x residue 94 ILE Chi-restraints excluded: chain y residue 79 SER Chi-restraints excluded: chain z residue 4 LEU Chi-restraints excluded: chain z residue 49 SER Chi-restraints excluded: chain z residue 92 ASP Chi-restraints excluded: chain AB residue 83 LEU Chi-restraints excluded: chain AC residue 47 LEU Chi-restraints excluded: chain AC residue 49 SER Chi-restraints excluded: chain AC residue 92 ASP Chi-restraints excluded: chain AF residue 4 LEU Chi-restraints excluded: chain AF residue 74 LEU Chi-restraints excluded: chain AF residue 92 ASP Chi-restraints excluded: chain AG residue 4 LEU Chi-restraints excluded: chain AI residue 4 LEU Chi-restraints excluded: chain AI residue 49 SER Chi-restraints excluded: chain AI residue 92 ASP Chi-restraints excluded: chain AJ residue 4 LEU Chi-restraints excluded: chain AK residue 4 LEU Chi-restraints excluded: chain AL residue 74 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: 6.9990 chunk 512 optimal weight: 5.9990 chunk 354 optimal weight: 8.9990 chunk 75 optimal weight: 10.0000 chunk 325 optimal weight: 2.9990 chunk 458 optimal weight: 8.9990 chunk 684 optimal weight: 50.0000 chunk 724 optimal weight: 40.0000 chunk 357 optimal weight: 0.9990 chunk 648 optimal weight: 0.9990 chunk 195 optimal weight: 20.0000 overall best weight: 3.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** Q 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 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: 0.6815 moved from start: 0.8259 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.045 61800 Z= 0.250 Angle : 0.710 10.431 83175 Z= 0.355 Chirality : 0.045 0.204 8775 Planarity : 0.006 0.068 11100 Dihedral : 5.642 25.001 8625 Min Nonbonded Distance : 2.219 Molprobity Statistics. All-atom Clashscore : 9.41 Ramachandran Plot: Outliers : 0.00 % Allowed : 13.40 % Favored : 86.60 % Rotamer: Outliers : 4.79 % Allowed : 21.70 % Favored : 73.51 % 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: -2.71 (0.10), residues: 7650 helix: -0.38 (0.12), residues: 1800 sheet: -1.95 (0.11), residues: 2250 loop : -2.40 (0.10), residues: 3600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.008 0.002 HIS Q 66 PHE 0.032 0.002 PHE t 95 TYR 0.014 0.002 TYR u 67 ARG 0.007 0.001 ARG s 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 1740 residues out of total 6225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 298 poor density : 1442 time to evaluate : 5.196 Fit side-chains revert: symmetry clash REVERT: A 45 GLU cc_start: 0.8518 (tt0) cc_final: 0.7944 (tp30) REVERT: B 91 LYS cc_start: 0.8526 (tppt) cc_final: 0.7905 (tmmt) REVERT: C 13 LYS cc_start: 0.7125 (tptt) cc_final: 0.6626 (tptt) REVERT: C 14 GLU cc_start: 0.7600 (mp0) cc_final: 0.7367 (mp0) REVERT: C 80 ASP cc_start: 0.8022 (p0) cc_final: 0.7800 (p0) REVERT: D 4 LEU cc_start: 0.8766 (OUTLIER) cc_final: 0.8511 (tm) REVERT: D 69 ASP cc_start: 0.8547 (p0) cc_final: 0.7931 (p0) REVERT: D 85 MET cc_start: 0.8646 (tpp) cc_final: 0.8056 (tmm) REVERT: D 91 LYS cc_start: 0.9005 (OUTLIER) cc_final: 0.8593 (tptt) REVERT: G 45 GLU cc_start: 0.8649 (tt0) cc_final: 0.7845 (tp30) REVERT: J 45 GLU cc_start: 0.8501 (tt0) cc_final: 0.7794 (tp30) REVERT: J 91 LYS cc_start: 0.9006 (OUTLIER) cc_final: 0.8570 (mptt) REVERT: J 94 ILE cc_start: 0.9295 (mp) cc_final: 0.8954 (mt) REVERT: K 69 ASP cc_start: 0.7147 (p0) cc_final: 0.6891 (p0) REVERT: K 91 LYS cc_start: 0.8308 (tppt) cc_final: 0.7969 (tmmt) REVERT: L 80 ASP cc_start: 0.7972 (p0) cc_final: 0.7711 (p0) REVERT: M 4 LEU cc_start: 0.8828 (OUTLIER) cc_final: 0.8356 (tm) REVERT: M 45 GLU cc_start: 0.8582 (tt0) cc_final: 0.7801 (tp30) REVERT: O 80 ASP cc_start: 0.8127 (p0) cc_final: 0.7886 (p0) REVERT: P 45 GLU cc_start: 0.8482 (tt0) cc_final: 0.7858 (tp30) REVERT: P 69 ASP cc_start: 0.8612 (p0) cc_final: 0.7720 (p0) REVERT: P 73 ASP cc_start: 0.8745 (m-30) cc_final: 0.8513 (m-30) REVERT: Q 91 LYS cc_start: 0.8670 (tppt) cc_final: 0.8023 (tmmt) REVERT: R 26 CYS cc_start: 0.7131 (p) cc_final: 0.6563 (t) REVERT: R 80 ASP cc_start: 0.8334 (p0) cc_final: 0.8060 (p0) REVERT: S 45 GLU cc_start: 0.8619 (tt0) cc_final: 0.7917 (tp30) REVERT: S 85 MET cc_start: 0.8736 (tpp) cc_final: 0.8300 (tmm) REVERT: V 45 GLU cc_start: 0.8602 (tt0) cc_final: 0.7912 (tp30) REVERT: V 73 ASP cc_start: 0.8820 (m-30) cc_final: 0.8557 (m-30) REVERT: W 85 MET cc_start: 0.7512 (tpt) cc_final: 0.7228 (tmm) REVERT: X 14 GLU cc_start: 0.7539 (mp0) cc_final: 0.7326 (mp0) REVERT: X 21 ARG cc_start: 0.8302 (OUTLIER) cc_final: 0.8009 (mmm160) REVERT: X 80 ASP cc_start: 0.8272 (p0) cc_final: 0.8039 (p0) REVERT: Y 45 GLU cc_start: 0.8467 (tt0) cc_final: 0.7858 (tp30) REVERT: Z 14 GLU cc_start: 0.6611 (pm20) cc_final: 0.5753 (pt0) REVERT: 0 13 LYS cc_start: 0.6786 (tptt) cc_final: 0.6584 (tptt) REVERT: 0 80 ASP cc_start: 0.8059 (p0) cc_final: 0.7820 (p0) REVERT: 1 45 GLU cc_start: 0.8609 (tt0) cc_final: 0.7904 (tp30) REVERT: 2 95 PHE cc_start: 0.8016 (t80) cc_final: 0.7769 (t80) REVERT: 3 10 LEU cc_start: 0.8834 (OUTLIER) cc_final: 0.8609 (tt) REVERT: 3 80 ASP cc_start: 0.8157 (p0) cc_final: 0.7926 (p0) REVERT: 4 45 GLU cc_start: 0.8518 (tt0) cc_final: 0.7925 (tp30) REVERT: 5 14 GLU cc_start: 0.6802 (pm20) cc_final: 0.5720 (pt0) REVERT: 7 4 LEU cc_start: 0.8815 (OUTLIER) cc_final: 0.8490 (tm) REVERT: 7 45 GLU cc_start: 0.8596 (tt0) cc_final: 0.8045 (tp30) REVERT: 7 59 ARG cc_start: 0.8478 (ptm-80) cc_final: 0.8163 (ptm-80) REVERT: 7 91 LYS cc_start: 0.8919 (mmmt) cc_final: 0.8635 (mmmt) REVERT: 8 14 GLU cc_start: 0.7036 (pm20) cc_final: 0.6051 (pt0) REVERT: 8 69 ASP cc_start: 0.7422 (p0) cc_final: 0.6864 (p0) REVERT: a 45 GLU cc_start: 0.8654 (tt0) cc_final: 0.7973 (tp30) REVERT: a 73 ASP cc_start: 0.8855 (m-30) cc_final: 0.8588 (m-30) REVERT: b 85 MET cc_start: 0.7469 (tpt) cc_final: 0.7173 (tmm) REVERT: c 80 ASP cc_start: 0.8053 (p0) cc_final: 0.7848 (p0) REVERT: d 45 GLU cc_start: 0.8572 (tt0) cc_final: 0.7931 (tp30) REVERT: d 94 ILE cc_start: 0.9492 (mp) cc_final: 0.9261 (mt) REVERT: e 14 GLU cc_start: 0.6814 (pm20) cc_final: 0.5931 (pt0) REVERT: e 94 ILE cc_start: 0.8808 (mm) cc_final: 0.8573 (mm) REVERT: g 45 GLU cc_start: 0.8577 (tt0) cc_final: 0.7964 (tp30) REVERT: g 87 MET cc_start: 0.8583 (OUTLIER) cc_final: 0.8377 (ttm) REVERT: h 3 SER cc_start: 0.6897 (t) cc_final: 0.6589 (m) REVERT: h 4 LEU cc_start: 0.8232 (OUTLIER) cc_final: 0.7859 (tm) REVERT: h 14 GLU cc_start: 0.6545 (pm20) cc_final: 0.5562 (pt0) REVERT: j 45 GLU cc_start: 0.8546 (tt0) cc_final: 0.8016 (tp30) REVERT: k 3 SER cc_start: 0.7022 (t) cc_final: 0.6693 (m) REVERT: k 14 GLU cc_start: 0.6377 (pm20) cc_final: 0.5879 (pt0) REVERT: k 102 LYS cc_start: 0.7163 (mttt) cc_final: 0.6844 (ptmm) REVERT: l 26 CYS cc_start: 0.7285 (p) cc_final: 0.6796 (t) REVERT: m 45 GLU cc_start: 0.8621 (tt0) cc_final: 0.8016 (tp30) REVERT: m 73 ASP cc_start: 0.8979 (m-30) cc_final: 0.8753 (m-30) REVERT: m 87 MET cc_start: 0.8563 (OUTLIER) cc_final: 0.8352 (ttm) REVERT: m 94 ILE cc_start: 0.9475 (mp) cc_final: 0.9201 (mt) REVERT: n 14 GLU cc_start: 0.6279 (pm20) cc_final: 0.5278 (pt0) REVERT: o 69 ASP cc_start: 0.8164 (p0) cc_final: 0.7945 (p0) REVERT: p 45 GLU cc_start: 0.8494 (tt0) cc_final: 0.7913 (tp30) REVERT: p 70 GLU cc_start: 0.8057 (pm20) cc_final: 0.7767 (pm20) REVERT: p 85 MET cc_start: 0.8783 (tpp) cc_final: 0.8270 (tmm) REVERT: s 45 GLU cc_start: 0.8691 (tt0) cc_final: 0.7862 (tp30) REVERT: s 85 MET cc_start: 0.8731 (tpp) cc_final: 0.8485 (tpp) REVERT: s 94 ILE cc_start: 0.9546 (mm) cc_final: 0.9204 (mt) REVERT: t 4 LEU cc_start: 0.8432 (OUTLIER) cc_final: 0.8126 (tm) REVERT: u 14 GLU cc_start: 0.6895 (mp0) cc_final: 0.6626 (mp0) REVERT: u 70 GLU cc_start: 0.8660 (pm20) cc_final: 0.8376 (pm20) REVERT: v 45 GLU cc_start: 0.8543 (tt0) cc_final: 0.7898 (tp30) REVERT: v 73 ASP cc_start: 0.8889 (m-30) cc_final: 0.8460 (m-30) REVERT: w 14 GLU cc_start: 0.6777 (pm20) cc_final: 0.5833 (pt0) REVERT: y 45 GLU cc_start: 0.8697 (tt0) cc_final: 0.8108 (tp30) REVERT: y 93 ASP cc_start: 0.7781 (p0) cc_final: 0.7488 (t70) REVERT: z 14 GLU cc_start: 0.6532 (pm20) cc_final: 0.5459 (pt0) REVERT: AB 45 GLU cc_start: 0.8498 (tt0) cc_final: 0.7672 (tp30) REVERT: AF 3 SER cc_start: 0.6788 (t) cc_final: 0.6499 (m) REVERT: AF 74 LEU cc_start: 0.8847 (OUTLIER) cc_final: 0.8595 (mt) REVERT: AL 14 GLU cc_start: 0.6435 (pm20) cc_final: 0.5511 (pt0) outliers start: 298 outliers final: 191 residues processed: 1590 average time/residue: 0.5284 time to fit residues: 1449.6638 Evaluate side-chains 1483 residues out of total 6225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 203 poor density : 1280 time to evaluate : 5.105 ------------------------------------------------------------------------------- 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 80 ASP Chi-restraints excluded: chain A residue 92 ASP Chi-restraints excluded: chain B residue 49 SER Chi-restraints excluded: chain B residue 73 ASP Chi-restraints excluded: chain C residue 4 LEU Chi-restraints excluded: chain C residue 10 LEU Chi-restraints excluded: chain C residue 84 THR Chi-restraints excluded: chain C residue 92 ASP Chi-restraints excluded: chain C residue 97 ILE Chi-restraints excluded: chain D residue 4 LEU Chi-restraints excluded: chain D residue 79 SER Chi-restraints excluded: chain D residue 91 LYS Chi-restraints excluded: chain D residue 92 ASP 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 F residue 92 ASP Chi-restraints excluded: chain G residue 4 LEU Chi-restraints excluded: chain G residue 51 VAL 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 85 MET Chi-restraints excluded: chain J residue 79 SER Chi-restraints excluded: chain J residue 80 ASP Chi-restraints excluded: chain J residue 91 LYS Chi-restraints excluded: chain J residue 92 ASP 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 92 ASP Chi-restraints excluded: chain M residue 4 LEU Chi-restraints excluded: chain M residue 48 LEU Chi-restraints excluded: chain M residue 92 ASP Chi-restraints excluded: chain N residue 73 ASP Chi-restraints excluded: chain N residue 74 LEU Chi-restraints excluded: chain O residue 4 LEU Chi-restraints excluded: chain O residue 49 SER 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 P residue 92 ASP Chi-restraints excluded: chain Q residue 4 LEU Chi-restraints excluded: chain Q residue 49 SER Chi-restraints excluded: chain R residue 49 SER Chi-restraints excluded: chain R residue 84 THR Chi-restraints excluded: chain R residue 92 ASP Chi-restraints excluded: chain R residue 94 ILE Chi-restraints excluded: chain R residue 97 ILE Chi-restraints excluded: chain S residue 80 ASP Chi-restraints excluded: chain S residue 92 ASP Chi-restraints excluded: chain S residue 103 LYS Chi-restraints excluded: chain T residue 4 LEU Chi-restraints excluded: chain T residue 88 SER Chi-restraints excluded: chain T residue 92 ASP Chi-restraints excluded: chain U residue 4 LEU Chi-restraints excluded: chain U residue 11 LEU Chi-restraints excluded: chain U residue 84 THR Chi-restraints excluded: chain U residue 92 ASP Chi-restraints excluded: chain V residue 79 SER Chi-restraints excluded: chain V residue 80 ASP Chi-restraints excluded: chain V residue 92 ASP Chi-restraints excluded: chain W residue 4 LEU Chi-restraints excluded: chain X residue 21 ARG Chi-restraints excluded: chain X residue 84 THR Chi-restraints excluded: chain X residue 92 ASP Chi-restraints excluded: chain Y residue 28 SER Chi-restraints excluded: chain Y residue 79 SER Chi-restraints excluded: chain Y residue 80 ASP Chi-restraints excluded: chain Y residue 92 ASP Chi-restraints excluded: chain Z residue 49 SER Chi-restraints excluded: chain Z residue 73 ASP Chi-restraints excluded: chain Z residue 92 ASP 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 6 VAL Chi-restraints excluded: chain 2 residue 47 LEU Chi-restraints excluded: chain 2 residue 49 SER Chi-restraints excluded: chain 2 residue 88 SER Chi-restraints excluded: chain 3 residue 10 LEU Chi-restraints excluded: chain 3 residue 84 THR Chi-restraints excluded: chain 3 residue 92 ASP Chi-restraints excluded: chain 4 residue 79 SER Chi-restraints excluded: chain 4 residue 92 ASP Chi-restraints excluded: chain 5 residue 73 ASP Chi-restraints excluded: chain 6 residue 4 LEU Chi-restraints excluded: chain 6 residue 44 CYS 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 4 LEU 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 8 residue 49 SER Chi-restraints excluded: chain 8 residue 92 ASP Chi-restraints excluded: chain 9 residue 4 LEU 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 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 79 SER Chi-restraints excluded: chain d residue 80 ASP Chi-restraints excluded: chain d residue 92 ASP Chi-restraints excluded: chain e residue 4 LEU Chi-restraints excluded: chain e residue 47 LEU Chi-restraints excluded: chain e residue 49 SER Chi-restraints excluded: chain f residue 4 LEU Chi-restraints excluded: chain f residue 84 THR Chi-restraints excluded: chain f residue 92 ASP Chi-restraints excluded: chain g residue 4 LEU Chi-restraints excluded: chain g residue 79 SER Chi-restraints excluded: chain g residue 80 ASP Chi-restraints excluded: chain g residue 87 MET Chi-restraints excluded: chain h residue 4 LEU Chi-restraints excluded: chain h residue 49 SER Chi-restraints excluded: chain h residue 74 LEU Chi-restraints excluded: chain h residue 92 ASP 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 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 84 THR Chi-restraints excluded: chain l residue 92 ASP Chi-restraints excluded: chain m residue 28 SER Chi-restraints excluded: chain m residue 79 SER Chi-restraints excluded: chain m residue 80 ASP Chi-restraints excluded: chain m residue 87 MET Chi-restraints excluded: chain m residue 92 ASP Chi-restraints excluded: chain n residue 3 SER Chi-restraints excluded: chain n residue 4 LEU Chi-restraints excluded: chain n residue 79 SER Chi-restraints excluded: chain n residue 92 ASP 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 92 ASP Chi-restraints excluded: chain q residue 4 LEU Chi-restraints excluded: chain q residue 73 ASP Chi-restraints excluded: chain q residue 88 SER Chi-restraints excluded: chain r residue 63 PHE 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 48 LEU 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 49 SER Chi-restraints excluded: chain t residue 92 ASP Chi-restraints excluded: chain t residue 97 ILE Chi-restraints excluded: chain u residue 4 LEU Chi-restraints excluded: chain u residue 92 ASP 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 49 SER Chi-restraints excluded: chain x 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 49 SER Chi-restraints excluded: chain z residue 73 ASP Chi-restraints excluded: chain z residue 92 ASP Chi-restraints excluded: chain AB residue 80 ASP Chi-restraints excluded: chain AC residue 19 GLU Chi-restraints excluded: chain AC residue 47 LEU Chi-restraints excluded: chain AC residue 49 SER Chi-restraints excluded: chain AC residue 73 ASP Chi-restraints excluded: chain AC residue 79 SER Chi-restraints excluded: chain AC residue 92 ASP Chi-restraints excluded: chain AD residue 83 LEU Chi-restraints excluded: chain AF residue 4 LEU Chi-restraints excluded: chain AF residue 73 ASP Chi-restraints excluded: chain AF residue 74 LEU Chi-restraints excluded: chain AF residue 92 ASP Chi-restraints excluded: chain AG residue 4 LEU Chi-restraints excluded: chain AG residue 83 LEU Chi-restraints excluded: chain AH residue 83 LEU Chi-restraints excluded: chain AI residue 4 LEU Chi-restraints excluded: chain AI residue 49 SER Chi-restraints excluded: chain AI residue 92 ASP Chi-restraints excluded: chain AI residue 97 ILE 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 19 GLU Chi-restraints excluded: chain AL residue 74 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: 0.3980 chunk 411 optimal weight: 2.9990 chunk 10 optimal weight: 20.0000 chunk 539 optimal weight: 6.9990 chunk 299 optimal weight: 0.3980 chunk 618 optimal weight: 8.9990 chunk 501 optimal weight: 10.0000 chunk 0 optimal weight: 10.0000 chunk 370 optimal weight: 8.9990 chunk 650 optimal weight: 10.0000 chunk 182 optimal weight: 3.9990 overall best weight: 2.9586 ------------------------------------------------------------------------------- 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** ** 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: 0.6826 moved from start: 0.8646 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 61800 Z= 0.227 Angle : 0.693 10.815 83175 Z= 0.343 Chirality : 0.044 0.181 8775 Planarity : 0.006 0.066 11100 Dihedral : 5.391 24.722 8625 Min Nonbonded Distance : 2.246 Molprobity Statistics. All-atom Clashscore : 8.94 Ramachandran Plot: Outliers : 0.00 % Allowed : 14.10 % Favored : 85.90 % Rotamer: Outliers : 4.56 % Allowed : 22.52 % Favored : 72.92 % 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: -2.42 (0.10), residues: 7650 helix: 0.18 (0.13), residues: 1800 sheet: -1.83 (0.11), residues: 2250 loop : -2.37 (0.10), residues: 3600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.008 0.002 HIS Q 66 PHE 0.035 0.002 PHE u 25 TYR 0.014 0.001 TYR 0 67 ARG 0.007 0.000 ARG f 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 1657 residues out of total 6225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 284 poor density : 1373 time to evaluate : 5.149 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 45 GLU cc_start: 0.8484 (tt0) cc_final: 0.7830 (tp30) REVERT: B 5 THR cc_start: 0.8741 (m) cc_final: 0.8401 (p) REVERT: B 14 GLU cc_start: 0.6381 (pm20) cc_final: 0.5696 (pt0) REVERT: D 4 LEU cc_start: 0.8738 (OUTLIER) cc_final: 0.8469 (tm) REVERT: D 69 ASP cc_start: 0.8542 (p0) cc_final: 0.7786 (p0) REVERT: D 82 GLU cc_start: 0.8711 (tt0) cc_final: 0.8417 (tt0) REVERT: D 85 MET cc_start: 0.8629 (tpp) cc_final: 0.8084 (tmm) REVERT: F 10 LEU cc_start: 0.8700 (tp) cc_final: 0.8488 (tt) REVERT: G 45 GLU cc_start: 0.8643 (tt0) cc_final: 0.7865 (tp30) REVERT: G 85 MET cc_start: 0.8688 (tpp) cc_final: 0.8446 (tmm) REVERT: I 26 CYS cc_start: 0.6781 (p) cc_final: 0.6523 (t) REVERT: J 45 GLU cc_start: 0.8492 (tt0) cc_final: 0.7804 (tp30) REVERT: J 85 MET cc_start: 0.8747 (tpp) cc_final: 0.8358 (tmm) REVERT: J 91 LYS cc_start: 0.9063 (OUTLIER) cc_final: 0.8523 (mptt) REVERT: J 94 ILE cc_start: 0.9257 (mp) cc_final: 0.9028 (mt) REVERT: K 69 ASP cc_start: 0.7469 (p0) cc_final: 0.6804 (p0) REVERT: L 10 LEU cc_start: 0.8893 (OUTLIER) cc_final: 0.8610 (tt) REVERT: M 4 LEU cc_start: 0.8922 (OUTLIER) cc_final: 0.8484 (tm) REVERT: M 45 GLU cc_start: 0.8604 (tt0) cc_final: 0.7956 (tp30) REVERT: M 85 MET cc_start: 0.8713 (OUTLIER) cc_final: 0.8362 (tmm) REVERT: N 85 MET cc_start: 0.7886 (tpt) cc_final: 0.7630 (tmm) REVERT: O 26 CYS cc_start: 0.7226 (p) cc_final: 0.6647 (t) REVERT: O 80 ASP cc_start: 0.8209 (p0) cc_final: 0.7978 (p0) REVERT: P 45 GLU cc_start: 0.8474 (tt0) cc_final: 0.7817 (tp30) REVERT: Q 14 GLU cc_start: 0.6709 (pm20) cc_final: 0.5578 (pt0) REVERT: R 26 CYS cc_start: 0.7262 (p) cc_final: 0.6697 (t) REVERT: S 45 GLU cc_start: 0.8570 (tt0) cc_final: 0.7896 (tp30) REVERT: S 85 MET cc_start: 0.8747 (tpp) cc_final: 0.8360 (tmm) REVERT: T 14 GLU cc_start: 0.7292 (pm20) cc_final: 0.7045 (pm20) REVERT: V 45 GLU cc_start: 0.8559 (tt0) cc_final: 0.7900 (tp30) REVERT: V 73 ASP cc_start: 0.8864 (m-30) cc_final: 0.8593 (m-30) REVERT: Y 45 GLU cc_start: 0.8435 (tt0) cc_final: 0.7890 (tp30) REVERT: Z 14 GLU cc_start: 0.6531 (pm20) cc_final: 0.5601 (pt0) REVERT: 0 26 CYS cc_start: 0.7343 (p) cc_final: 0.6950 (t) REVERT: 0 59 ARG cc_start: 0.7862 (ptp-170) cc_final: 0.7575 (ptp-170) REVERT: 1 45 GLU cc_start: 0.8607 (tt0) cc_final: 0.7864 (tp30) REVERT: 2 14 GLU cc_start: 0.6870 (pm20) cc_final: 0.5874 (pt0) REVERT: 3 26 CYS cc_start: 0.6996 (p) cc_final: 0.6223 (t) REVERT: 4 45 GLU cc_start: 0.8459 (tt0) cc_final: 0.7842 (tp30) REVERT: 5 14 GLU cc_start: 0.6782 (pm20) cc_final: 0.5742 (pt0) REVERT: 7 45 GLU cc_start: 0.8620 (tt0) cc_final: 0.8085 (tp30) REVERT: 7 59 ARG cc_start: 0.8414 (ptm-80) cc_final: 0.8149 (ptm-80) REVERT: 8 93 ASP cc_start: 0.7451 (t0) cc_final: 0.7221 (t0) REVERT: 9 26 CYS cc_start: 0.7017 (p) cc_final: 0.6342 (t) REVERT: a 45 GLU cc_start: 0.8635 (tt0) cc_final: 0.7931 (tp30) REVERT: b 14 GLU cc_start: 0.6079 (pm20) cc_final: 0.5431 (pt0) REVERT: b 85 MET cc_start: 0.7615 (tpt) cc_final: 0.7315 (tmm) REVERT: c 26 CYS cc_start: 0.7430 (OUTLIER) cc_final: 0.7061 (t) REVERT: c 83 LEU cc_start: 0.8881 (tm) cc_final: 0.8383 (tm) REVERT: d 45 GLU cc_start: 0.8483 (tt0) cc_final: 0.7851 (tp30) REVERT: d 94 ILE cc_start: 0.9499 (mp) cc_final: 0.9159 (mt) REVERT: g 45 GLU cc_start: 0.8583 (tt0) cc_final: 0.7958 (tp30) REVERT: g 87 MET cc_start: 0.8590 (OUTLIER) cc_final: 0.8176 (ttm) REVERT: h 3 SER cc_start: 0.6942 (t) cc_final: 0.6634 (m) REVERT: h 4 LEU cc_start: 0.8182 (OUTLIER) cc_final: 0.7928 (tm) REVERT: h 14 GLU cc_start: 0.6772 (pm20) cc_final: 0.5869 (pt0) REVERT: i 26 CYS cc_start: 0.7282 (OUTLIER) cc_final: 0.6750 (t) REVERT: j 45 GLU cc_start: 0.8522 (tt0) cc_final: 0.8055 (tp30) REVERT: k 3 SER cc_start: 0.7026 (t) cc_final: 0.6781 (m) REVERT: k 14 GLU cc_start: 0.6586 (pm20) cc_final: 0.5886 (pt0) REVERT: l 26 CYS cc_start: 0.7480 (p) cc_final: 0.7010 (t) REVERT: m 45 GLU cc_start: 0.8544 (tt0) cc_final: 0.7924 (tp30) REVERT: m 94 ILE cc_start: 0.9501 (mp) cc_final: 0.9247 (mt) REVERT: o 26 CYS cc_start: 0.7340 (p) cc_final: 0.6796 (t) REVERT: o 69 ASP cc_start: 0.8261 (p0) cc_final: 0.8052 (p0) REVERT: p 45 GLU cc_start: 0.8454 (tt0) cc_final: 0.7891 (tp30) REVERT: p 85 MET cc_start: 0.8737 (tpp) cc_final: 0.8226 (tmm) REVERT: q 14 GLU cc_start: 0.6545 (pm20) cc_final: 0.5875 (pt0) REVERT: r 13 LYS cc_start: 0.6508 (tptt) cc_final: 0.6199 (tptt) REVERT: r 26 CYS cc_start: 0.7192 (p) cc_final: 0.6697 (t) REVERT: s 45 GLU cc_start: 0.8654 (tt0) cc_final: 0.7970 (tp30) REVERT: s 94 ILE cc_start: 0.9567 (mm) cc_final: 0.9248 (mt) REVERT: u 14 GLU cc_start: 0.6945 (mp0) cc_final: 0.6577 (mp0) REVERT: u 70 GLU cc_start: 0.8656 (pm20) cc_final: 0.8380 (pm20) REVERT: v 45 GLU cc_start: 0.8512 (tt0) cc_final: 0.7922 (tp30) REVERT: v 69 ASP cc_start: 0.8974 (p0) cc_final: 0.8591 (p0) REVERT: v 73 ASP cc_start: 0.8910 (m-30) cc_final: 0.8669 (m-30) REVERT: y 45 GLU cc_start: 0.8662 (tt0) cc_final: 0.8110 (tp30) REVERT: y 93 ASP cc_start: 0.7754 (p0) cc_final: 0.7504 (t70) REVERT: z 14 GLU cc_start: 0.6791 (pm20) cc_final: 0.5712 (pt0) REVERT: AB 7 LYS cc_start: 0.8750 (tttp) cc_final: 0.8076 (tttp) REVERT: AB 45 GLU cc_start: 0.8521 (tt0) cc_final: 0.7857 (tp30) REVERT: AF 3 SER cc_start: 0.6790 (t) cc_final: 0.6537 (m) REVERT: AF 14 GLU cc_start: 0.6348 (pm20) cc_final: 0.5715 (pt0) REVERT: AF 74 LEU cc_start: 0.8878 (OUTLIER) cc_final: 0.8654 (mt) REVERT: AL 14 GLU cc_start: 0.6653 (pm20) cc_final: 0.5765 (pt0) outliers start: 284 outliers final: 214 residues processed: 1516 average time/residue: 0.5452 time to fit residues: 1434.0458 Evaluate side-chains 1452 residues out of total 6225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 224 poor density : 1228 time to evaluate : 5.188 ------------------------------------------------------------------------------- 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 80 ASP Chi-restraints excluded: chain A residue 92 ASP Chi-restraints excluded: chain B residue 49 SER Chi-restraints excluded: chain B residue 66 HIS Chi-restraints excluded: chain B residue 73 ASP Chi-restraints excluded: chain B residue 88 SER Chi-restraints excluded: chain C residue 4 LEU Chi-restraints excluded: chain C residue 75 VAL 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 D residue 92 ASP 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 F residue 92 ASP Chi-restraints excluded: chain F residue 94 ILE Chi-restraints excluded: chain G residue 4 LEU Chi-restraints excluded: chain G residue 92 ASP Chi-restraints excluded: chain I residue 74 LEU Chi-restraints excluded: chain I residue 85 MET Chi-restraints excluded: chain J residue 79 SER Chi-restraints excluded: chain J residue 80 ASP Chi-restraints excluded: chain J residue 91 LYS Chi-restraints excluded: chain J residue 92 ASP 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 11 LEU Chi-restraints excluded: chain L residue 84 THR 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 85 MET Chi-restraints excluded: chain M residue 92 ASP Chi-restraints excluded: chain N residue 74 LEU Chi-restraints excluded: chain N residue 88 SER 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 83 LEU Chi-restraints excluded: chain O residue 84 THR Chi-restraints excluded: chain O residue 92 ASP Chi-restraints excluded: chain O residue 94 ILE 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 49 SER Chi-restraints excluded: chain R residue 4 LEU Chi-restraints excluded: chain R residue 49 SER Chi-restraints excluded: chain R residue 58 LEU Chi-restraints excluded: chain R residue 84 THR Chi-restraints excluded: chain R residue 85 MET 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 80 ASP Chi-restraints excluded: chain S residue 92 ASP Chi-restraints excluded: chain T residue 4 LEU Chi-restraints excluded: chain T residue 92 ASP Chi-restraints excluded: chain U residue 4 LEU Chi-restraints excluded: chain U residue 11 LEU Chi-restraints excluded: chain U residue 84 THR Chi-restraints excluded: chain U residue 92 ASP Chi-restraints excluded: chain V residue 48 LEU Chi-restraints excluded: chain V residue 79 SER Chi-restraints excluded: chain V residue 80 ASP 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 73 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 Y residue 80 ASP Chi-restraints excluded: chain Y residue 92 ASP Chi-restraints excluded: chain Z residue 49 SER Chi-restraints excluded: chain Z residue 73 ASP 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 11 LEU Chi-restraints excluded: chain 1 residue 79 SER Chi-restraints excluded: chain 1 residue 92 ASP Chi-restraints excluded: chain 2 residue 6 VAL Chi-restraints excluded: chain 2 residue 47 LEU Chi-restraints excluded: chain 2 residue 49 SER Chi-restraints excluded: chain 2 residue 71 ASP Chi-restraints excluded: chain 3 residue 84 THR Chi-restraints excluded: chain 3 residue 92 ASP Chi-restraints excluded: chain 3 residue 97 ILE Chi-restraints excluded: chain 4 residue 79 SER Chi-restraints excluded: chain 4 residue 92 ASP Chi-restraints excluded: chain 5 residue 73 ASP 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 28 SER Chi-restraints excluded: chain 7 residue 92 ASP Chi-restraints excluded: chain 8 residue 73 ASP Chi-restraints excluded: chain 8 residue 92 ASP Chi-restraints excluded: chain 9 residue 4 LEU Chi-restraints excluded: chain 9 residue 84 THR Chi-restraints excluded: chain 9 residue 92 ASP Chi-restraints excluded: chain a residue 79 SER Chi-restraints excluded: chain a residue 92 ASP Chi-restraints excluded: chain c residue 26 CYS Chi-restraints excluded: chain c residue 44 CYS Chi-restraints excluded: chain c residue 71 ASP Chi-restraints excluded: chain c residue 84 THR Chi-restraints excluded: chain c residue 92 ASP Chi-restraints excluded: chain d residue 79 SER Chi-restraints excluded: chain d residue 80 ASP Chi-restraints excluded: chain d residue 92 ASP Chi-restraints excluded: chain e residue 4 LEU Chi-restraints excluded: chain e residue 71 ASP Chi-restraints excluded: chain f residue 4 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 4 LEU Chi-restraints excluded: chain g residue 11 LEU Chi-restraints excluded: chain g residue 28 SER Chi-restraints excluded: chain g residue 51 VAL Chi-restraints excluded: chain g residue 79 SER Chi-restraints excluded: chain g residue 87 MET Chi-restraints excluded: chain g residue 92 ASP Chi-restraints excluded: chain h residue 4 LEU Chi-restraints excluded: chain h residue 49 SER Chi-restraints excluded: chain h residue 73 ASP Chi-restraints excluded: chain h residue 74 LEU Chi-restraints excluded: chain h residue 92 ASP Chi-restraints excluded: chain i residue 26 CYS Chi-restraints excluded: chain i residue 58 LEU 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 j residue 28 SER Chi-restraints excluded: chain j residue 79 SER Chi-restraints excluded: chain j residue 92 ASP Chi-restraints excluded: chain k residue 4 LEU Chi-restraints excluded: chain k residue 83 LEU Chi-restraints excluded: chain l residue 84 THR Chi-restraints excluded: chain l residue 92 ASP Chi-restraints excluded: chain m residue 28 SER Chi-restraints excluded: chain m residue 79 SER Chi-restraints excluded: chain m residue 80 ASP Chi-restraints excluded: chain m residue 87 MET Chi-restraints excluded: chain m residue 92 ASP Chi-restraints excluded: chain n residue 4 LEU Chi-restraints excluded: chain n residue 92 ASP 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 92 ASP Chi-restraints excluded: chain q residue 4 LEU Chi-restraints excluded: chain q residue 73 ASP Chi-restraints excluded: chain q residue 88 SER Chi-restraints excluded: chain q residue 97 ILE 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 48 LEU Chi-restraints excluded: chain s residue 79 SER Chi-restraints excluded: chain s residue 92 ASP Chi-restraints excluded: chain t residue 73 ASP Chi-restraints excluded: chain t residue 92 ASP Chi-restraints excluded: chain t residue 97 ILE Chi-restraints excluded: chain u residue 66 HIS Chi-restraints excluded: chain u residue 92 ASP Chi-restraints excluded: chain v residue 79 SER Chi-restraints excluded: chain v residue 87 MET Chi-restraints excluded: chain v residue 92 ASP Chi-restraints excluded: chain w residue 3 SER Chi-restraints excluded: chain w residue 4 LEU Chi-restraints excluded: chain w residue 49 SER Chi-restraints excluded: chain w residue 97 ILE Chi-restraints excluded: chain x residue 87 MET Chi-restraints excluded: chain x residue 92 ASP Chi-restraints excluded: chain x residue 94 ILE Chi-restraints excluded: chain z residue 3 SER Chi-restraints excluded: chain z residue 4 LEU Chi-restraints excluded: chain z residue 49 SER Chi-restraints excluded: chain z residue 88 SER Chi-restraints excluded: chain z residue 92 ASP Chi-restraints excluded: chain AB residue 79 SER Chi-restraints excluded: chain AB residue 80 ASP Chi-restraints excluded: chain AC residue 4 LEU Chi-restraints excluded: chain AC residue 47 LEU Chi-restraints excluded: chain AC residue 49 SER Chi-restraints excluded: chain AC residue 71 ASP Chi-restraints excluded: chain AC residue 92 ASP Chi-restraints excluded: chain AD residue 83 LEU Chi-restraints excluded: chain AF residue 4 LEU Chi-restraints excluded: chain AF residue 49 SER Chi-restraints excluded: chain AF residue 73 ASP Chi-restraints excluded: chain AF residue 74 LEU Chi-restraints excluded: chain AF residue 92 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 49 SER Chi-restraints excluded: chain AI residue 73 ASP Chi-restraints excluded: chain AI residue 92 ASP Chi-restraints excluded: chain AI residue 97 ILE 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 49 SER Chi-restraints excluded: chain AL residue 74 LEU 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: 0.6980 chunk 652 optimal weight: 30.0000 chunk 143 optimal weight: 50.0000 chunk 425 optimal weight: 6.9990 chunk 178 optimal weight: 6.9990 chunk 725 optimal weight: 40.0000 chunk 602 optimal weight: 8.9990 chunk 335 optimal weight: 2.9990 chunk 60 optimal weight: 10.0000 chunk 240 optimal weight: 10.0000 chunk 380 optimal weight: 2.9990 overall best weight: 4.1388 ------------------------------------------------------------------------------- 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** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6879 moved from start: 0.9168 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.045 61800 Z= 0.270 Angle : 0.711 10.104 83175 Z= 0.351 Chirality : 0.045 0.180 8775 Planarity : 0.006 0.063 11100 Dihedral : 5.396 24.434 8625 Min Nonbonded Distance : 2.133 Molprobity Statistics. All-atom Clashscore : 10.12 Ramachandran Plot: Outliers : 0.00 % Allowed : 14.12 % Favored : 85.88 % Rotamer: Outliers : 4.16 % Allowed : 23.24 % Favored : 72.59 % 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: 0.46 (0.13), residues: 1800 sheet: -1.75 (0.11), residues: 2250 loop : -2.38 (0.10), residues: 3600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.008 0.002 HIS Q 66 PHE 0.037 0.002 PHE q 95 TYR 0.013 0.002 TYR L 67 ARG 0.008 0.000 ARG 9 96 *********************** 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 1583 residues out of total 6225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 259 poor density : 1324 time to evaluate : 5.252 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 45 GLU cc_start: 0.8627 (tt0) cc_final: 0.7988 (tp30) REVERT: B 14 GLU cc_start: 0.6671 (pm20) cc_final: 0.5920 (pt0) REVERT: D 85 MET cc_start: 0.8617 (tpp) cc_final: 0.8086 (tmm) REVERT: F 26 CYS cc_start: 0.7294 (p) cc_final: 0.6758 (t) REVERT: G 45 GLU cc_start: 0.8673 (tt0) cc_final: 0.7909 (tp30) REVERT: I 48 LEU cc_start: 0.8997 (mm) cc_final: 0.8699 (mm) REVERT: I 83 LEU cc_start: 0.9039 (tm) cc_final: 0.8725 (tm) REVERT: J 45 GLU cc_start: 0.8532 (tt0) cc_final: 0.7866 (tp30) REVERT: J 85 MET cc_start: 0.8767 (tpp) cc_final: 0.8319 (tmm) REVERT: J 91 LYS cc_start: 0.9071 (OUTLIER) cc_final: 0.8605 (mptt) REVERT: J 94 ILE cc_start: 0.9462 (mp) cc_final: 0.9262 (mt) REVERT: L 59 ARG cc_start: 0.8033 (ptp-170) cc_final: 0.7819 (ptp-170) REVERT: M 4 LEU cc_start: 0.8924 (OUTLIER) cc_final: 0.8584 (tm) REVERT: M 45 GLU cc_start: 0.8637 (tt0) cc_final: 0.8006 (tp30) REVERT: O 26 CYS cc_start: 0.7089 (p) cc_final: 0.6801 (t) REVERT: P 45 GLU cc_start: 0.8515 (tt0) cc_final: 0.7868 (tp30) REVERT: Q 14 GLU cc_start: 0.6824 (pm20) cc_final: 0.5546 (pt0) REVERT: R 26 CYS cc_start: 0.7181 (p) cc_final: 0.6716 (t) REVERT: S 45 GLU cc_start: 0.8575 (tt0) cc_final: 0.7946 (tp30) REVERT: S 85 MET cc_start: 0.8741 (tpp) cc_final: 0.8348 (tmm) REVERT: U 26 CYS cc_start: 0.7070 (OUTLIER) cc_final: 0.6577 (t) REVERT: V 45 GLU cc_start: 0.8590 (tt0) cc_final: 0.7904 (tp30) REVERT: W 14 GLU cc_start: 0.6411 (pm20) cc_final: 0.5184 (pt0) REVERT: X 13 LYS cc_start: 0.6603 (tptt) cc_final: 0.6135 (tptt) REVERT: Y 45 GLU cc_start: 0.8544 (tt0) cc_final: 0.7904 (tp30) REVERT: Z 10 LEU cc_start: 0.8776 (tt) cc_final: 0.8558 (tt) REVERT: Z 14 GLU cc_start: 0.6627 (pm20) cc_final: 0.5814 (pt0) REVERT: 0 13 LYS cc_start: 0.6415 (tptt) cc_final: 0.6168 (tptt) REVERT: 0 26 CYS cc_start: 0.7427 (p) cc_final: 0.6919 (t) REVERT: 0 59 ARG cc_start: 0.8069 (ptp-170) cc_final: 0.7836 (ptp-170) REVERT: 1 45 GLU cc_start: 0.8660 (tt0) cc_final: 0.7920 (tp30) REVERT: 2 5 THR cc_start: 0.8717 (m) cc_final: 0.8470 (p) REVERT: 4 45 GLU cc_start: 0.8520 (tt0) cc_final: 0.7939 (tp30) REVERT: 5 47 LEU cc_start: 0.9091 (mt) cc_final: 0.8875 (mt) REVERT: 7 45 GLU cc_start: 0.8673 (tt0) cc_final: 0.8131 (tp30) REVERT: 7 59 ARG cc_start: 0.8455 (ptm-80) cc_final: 0.8195 (ptm-80) REVERT: 8 14 GLU cc_start: 0.6493 (pm20) cc_final: 0.6187 (pt0) REVERT: 9 26 CYS cc_start: 0.7172 (p) cc_final: 0.6515 (t) REVERT: a 45 GLU cc_start: 0.8659 (tt0) cc_final: 0.7874 (tp30) REVERT: a 89 TYR cc_start: 0.8543 (m-10) cc_final: 0.8282 (m-10) REVERT: d 45 GLU cc_start: 0.8568 (tt0) cc_final: 0.7873 (tp30) REVERT: d 94 ILE cc_start: 0.9523 (mp) cc_final: 0.9291 (mt) REVERT: e 14 GLU cc_start: 0.6758 (pm20) cc_final: 0.6121 (pt0) REVERT: e 94 ILE cc_start: 0.8835 (mm) cc_final: 0.8471 (mt) REVERT: f 13 LYS cc_start: 0.6650 (tptt) cc_final: 0.6362 (tptt) REVERT: f 26 CYS cc_start: 0.7364 (OUTLIER) cc_final: 0.6740 (t) REVERT: g 45 GLU cc_start: 0.8648 (tt0) cc_final: 0.8015 (tp30) REVERT: g 87 MET cc_start: 0.8584 (OUTLIER) cc_final: 0.8094 (ttm) REVERT: h 3 SER cc_start: 0.6955 (t) cc_final: 0.6630 (m) REVERT: h 4 LEU cc_start: 0.8260 (OUTLIER) cc_final: 0.8003 (tm) REVERT: i 26 CYS cc_start: 0.7389 (OUTLIER) cc_final: 0.6872 (t) REVERT: j 4 LEU cc_start: 0.8807 (OUTLIER) cc_final: 0.8590 (tm) REVERT: j 45 GLU cc_start: 0.8586 (tt0) cc_final: 0.8114 (tp30) REVERT: l 26 CYS cc_start: 0.7593 (p) cc_final: 0.7289 (t) REVERT: m 45 GLU cc_start: 0.8609 (tt0) cc_final: 0.7920 (tp30) REVERT: m 94 ILE cc_start: 0.9582 (mp) cc_final: 0.9363 (mt) REVERT: o 26 CYS cc_start: 0.7389 (p) cc_final: 0.6952 (t) REVERT: p 45 GLU cc_start: 0.8550 (tt0) cc_final: 0.7945 (tp30) REVERT: p 85 MET cc_start: 0.8793 (tpp) cc_final: 0.8269 (tmm) REVERT: q 14 GLU cc_start: 0.6746 (pm20) cc_final: 0.5953 (pt0) REVERT: q 81 GLU cc_start: 0.7409 (pm20) cc_final: 0.7140 (pm20) REVERT: r 26 CYS cc_start: 0.7436 (OUTLIER) cc_final: 0.6859 (t) REVERT: s 45 GLU cc_start: 0.8683 (tt0) cc_final: 0.8036 (tp30) REVERT: s 94 ILE cc_start: 0.9599 (mm) cc_final: 0.9289 (mt) REVERT: u 14 GLU cc_start: 0.7036 (mp0) cc_final: 0.6692 (mp0) REVERT: u 70 GLU cc_start: 0.8612 (pm20) cc_final: 0.8370 (pm20) REVERT: v 45 GLU cc_start: 0.8502 (tt0) cc_final: 0.7886 (tp30) REVERT: v 69 ASP cc_start: 0.8930 (p0) cc_final: 0.8667 (p0) REVERT: v 73 ASP cc_start: 0.8984 (m-30) cc_final: 0.8658 (m-30) REVERT: w 14 GLU cc_start: 0.6681 (pm20) cc_final: 0.5569 (pt0) REVERT: y 45 GLU cc_start: 0.8683 (tt0) cc_final: 0.8150 (tp30) REVERT: z 10 LEU cc_start: 0.8872 (tt) cc_final: 0.8665 (tt) REVERT: AB 7 LYS cc_start: 0.8712 (tttp) cc_final: 0.8168 (tttp) REVERT: AB 45 GLU cc_start: 0.8564 (tt0) cc_final: 0.7965 (tp30) REVERT: AC 94 ILE cc_start: 0.8801 (mm) cc_final: 0.8440 (mt) REVERT: AF 3 SER cc_start: 0.6884 (t) cc_final: 0.6622 (m) REVERT: AF 14 GLU cc_start: 0.6497 (pm20) cc_final: 0.5642 (pt0) outliers start: 259 outliers final: 205 residues processed: 1452 average time/residue: 0.5243 time to fit residues: 1316.4394 Evaluate side-chains 1417 residues out of total 6225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 214 poor density : 1203 time to evaluate : 5.126 ------------------------------------------------------------------------------- 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 80 ASP Chi-restraints excluded: chain A residue 92 ASP Chi-restraints excluded: chain B residue 66 HIS Chi-restraints excluded: chain B residue 73 ASP Chi-restraints excluded: chain C residue 4 LEU Chi-restraints excluded: chain C residue 75 VAL Chi-restraints excluded: chain C residue 84 THR Chi-restraints excluded: chain C residue 92 ASP Chi-restraints excluded: chain D residue 79 SER Chi-restraints excluded: chain D residue 92 ASP 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 F residue 92 ASP Chi-restraints excluded: chain F residue 94 ILE Chi-restraints excluded: chain G residue 4 LEU Chi-restraints excluded: chain G residue 79 SER Chi-restraints excluded: chain G residue 92 ASP Chi-restraints excluded: chain I residue 85 MET Chi-restraints excluded: chain I residue 92 ASP Chi-restraints excluded: chain J residue 79 SER Chi-restraints excluded: chain J residue 91 LYS Chi-restraints excluded: chain J residue 92 ASP Chi-restraints excluded: chain K residue 92 ASP Chi-restraints excluded: chain K residue 97 ILE Chi-restraints excluded: chain L residue 4 LEU Chi-restraints excluded: chain L residue 11 LEU Chi-restraints excluded: chain L residue 84 THR 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 92 ASP Chi-restraints excluded: chain N residue 4 LEU Chi-restraints excluded: chain N residue 74 LEU Chi-restraints excluded: chain N residue 88 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 O residue 94 ILE 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 49 SER Chi-restraints excluded: chain Q residue 82 GLU Chi-restraints excluded: chain R residue 4 LEU Chi-restraints excluded: chain R residue 58 LEU Chi-restraints excluded: chain R residue 84 THR Chi-restraints excluded: chain R residue 85 MET 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 80 ASP Chi-restraints excluded: chain S residue 92 ASP Chi-restraints excluded: chain T residue 4 LEU Chi-restraints excluded: chain T residue 92 ASP Chi-restraints excluded: chain U residue 4 LEU Chi-restraints excluded: chain U residue 11 LEU Chi-restraints excluded: chain U residue 26 CYS Chi-restraints excluded: chain U residue 84 THR Chi-restraints excluded: chain U residue 92 ASP Chi-restraints excluded: chain V residue 48 LEU Chi-restraints excluded: chain V residue 80 ASP Chi-restraints excluded: chain V residue 92 ASP Chi-restraints excluded: chain W residue 4 LEU Chi-restraints excluded: chain W residue 83 LEU Chi-restraints excluded: chain X residue 74 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 Y residue 28 SER Chi-restraints excluded: chain Y residue 80 ASP Chi-restraints excluded: chain Y residue 92 ASP Chi-restraints excluded: chain Z residue 73 ASP 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 0 residue 94 ILE Chi-restraints excluded: chain 1 residue 11 LEU Chi-restraints excluded: chain 1 residue 79 SER Chi-restraints excluded: chain 1 residue 92 ASP Chi-restraints excluded: chain 2 residue 4 LEU Chi-restraints excluded: chain 2 residue 6 VAL Chi-restraints excluded: chain 2 residue 49 SER Chi-restraints excluded: chain 2 residue 73 ASP Chi-restraints excluded: chain 3 residue 84 THR Chi-restraints excluded: chain 3 residue 92 ASP Chi-restraints excluded: chain 3 residue 97 ILE Chi-restraints excluded: chain 4 residue 79 SER Chi-restraints excluded: chain 4 residue 92 ASP Chi-restraints excluded: chain 5 residue 73 ASP 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 92 ASP Chi-restraints excluded: chain 8 residue 4 LEU Chi-restraints excluded: chain 8 residue 71 ASP Chi-restraints excluded: chain 8 residue 92 ASP Chi-restraints excluded: chain 9 residue 4 LEU Chi-restraints excluded: chain 9 residue 84 THR Chi-restraints excluded: chain 9 residue 92 ASP Chi-restraints excluded: chain a residue 92 ASP Chi-restraints excluded: chain c residue 4 LEU Chi-restraints excluded: chain c residue 71 ASP Chi-restraints excluded: chain c residue 84 THR Chi-restraints excluded: chain c residue 92 ASP Chi-restraints excluded: chain d residue 48 LEU Chi-restraints excluded: chain d residue 79 SER Chi-restraints excluded: chain d residue 92 ASP Chi-restraints excluded: chain e residue 4 LEU Chi-restraints excluded: chain e residue 71 ASP Chi-restraints excluded: chain f residue 4 LEU Chi-restraints excluded: chain f residue 26 CYS 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 51 VAL Chi-restraints excluded: chain g residue 81 GLU Chi-restraints excluded: chain g residue 87 MET Chi-restraints excluded: chain g residue 92 ASP Chi-restraints excluded: chain h residue 4 LEU Chi-restraints excluded: chain h residue 49 SER Chi-restraints excluded: chain h residue 92 ASP Chi-restraints excluded: chain i residue 26 CYS Chi-restraints excluded: chain i residue 58 LEU 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 j residue 4 LEU Chi-restraints excluded: chain j residue 28 SER Chi-restraints excluded: chain j residue 79 SER Chi-restraints excluded: chain j residue 92 ASP Chi-restraints excluded: chain k residue 4 LEU Chi-restraints excluded: chain k residue 83 LEU Chi-restraints excluded: chain l residue 84 THR 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 87 MET Chi-restraints excluded: chain m residue 92 ASP Chi-restraints excluded: chain n residue 4 LEU Chi-restraints excluded: chain n residue 88 SER Chi-restraints excluded: chain n residue 92 ASP Chi-restraints excluded: chain o residue 84 THR Chi-restraints excluded: chain o residue 85 MET Chi-restraints excluded: chain o residue 92 ASP 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 73 ASP Chi-restraints excluded: chain q residue 88 SER Chi-restraints excluded: chain r residue 26 CYS 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 48 LEU Chi-restraints excluded: chain s residue 79 SER Chi-restraints excluded: chain s residue 92 ASP Chi-restraints excluded: chain t residue 92 ASP Chi-restraints excluded: chain u residue 4 LEU Chi-restraints excluded: chain u residue 66 HIS Chi-restraints excluded: chain u residue 92 ASP Chi-restraints excluded: chain v residue 79 SER Chi-restraints excluded: chain v residue 87 MET Chi-restraints excluded: chain v residue 92 ASP Chi-restraints excluded: chain w residue 3 SER Chi-restraints excluded: chain w residue 49 SER Chi-restraints excluded: chain x residue 87 MET Chi-restraints excluded: chain x residue 92 ASP Chi-restraints excluded: chain x residue 94 ILE Chi-restraints excluded: chain z residue 3 SER Chi-restraints excluded: chain z residue 4 LEU Chi-restraints excluded: chain z residue 5 THR Chi-restraints excluded: chain z residue 49 SER Chi-restraints excluded: chain z residue 73 ASP Chi-restraints excluded: chain z residue 92 ASP Chi-restraints excluded: chain AB residue 79 SER Chi-restraints excluded: chain AB residue 80 ASP Chi-restraints excluded: chain AC residue 3 SER Chi-restraints excluded: chain AC residue 4 LEU Chi-restraints excluded: chain AC residue 47 LEU Chi-restraints excluded: chain AC residue 71 ASP Chi-restraints excluded: chain AC residue 92 ASP Chi-restraints excluded: chain AD residue 83 LEU Chi-restraints excluded: chain AF residue 4 LEU Chi-restraints excluded: chain AF residue 49 SER Chi-restraints excluded: chain AF residue 92 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 5 THR Chi-restraints excluded: chain AI residue 73 ASP Chi-restraints excluded: chain AI residue 85 MET Chi-restraints excluded: chain AI residue 92 ASP 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 74 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: 9.9990 chunk 81 optimal weight: 0.2980 chunk 413 optimal weight: 40.0000 chunk 529 optimal weight: 0.4980 chunk 410 optimal weight: 10.0000 chunk 610 optimal weight: 30.0000 chunk 405 optimal weight: 4.9990 chunk 722 optimal weight: 50.0000 chunk 452 optimal weight: 5.9990 chunk 440 optimal weight: 0.3980 chunk 333 optimal weight: 0.8980 overall best weight: 1.4182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: K 66 HIS ** 5 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6814 moved from start: 0.9365 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 61800 Z= 0.191 Angle : 0.696 12.669 83175 Z= 0.336 Chirality : 0.044 0.186 8775 Planarity : 0.006 0.094 11100 Dihedral : 5.053 23.153 8625 Min Nonbonded Distance : 2.132 Molprobity Statistics. All-atom Clashscore : 9.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 12.77 % Favored : 87.23 % Rotamer: Outliers : 3.52 % Allowed : 25.38 % Favored : 71.10 % 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: -2.09 (0.10), residues: 7650 helix: 0.62 (0.13), residues: 1800 sheet: -1.56 (0.11), residues: 2250 loop : -2.33 (0.10), residues: 3600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.007 0.002 HIS B 66 PHE 0.026 0.002 PHE u 25 TYR 0.012 0.001 TYR 0 67 ARG 0.007 0.000 ARG n 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 1551 residues out of total 6225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 219 poor density : 1332 time to evaluate : 5.177 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 45 GLU cc_start: 0.8493 (tt0) cc_final: 0.7898 (tp30) REVERT: B 14 GLU cc_start: 0.6646 (pm20) cc_final: 0.6007 (pt0) REVERT: D 69 ASP cc_start: 0.8564 (p0) cc_final: 0.7491 (p0) REVERT: D 85 MET cc_start: 0.8396 (tpp) cc_final: 0.8182 (tmm) REVERT: F 10 LEU cc_start: 0.8964 (tp) cc_final: 0.8763 (tp) REVERT: F 26 CYS cc_start: 0.7323 (p) cc_final: 0.6958 (t) REVERT: G 45 GLU cc_start: 0.8571 (tt0) cc_final: 0.7796 (tp30) REVERT: G 103 LYS cc_start: 0.6115 (mmtp) cc_final: 0.5812 (ptpt) REVERT: I 10 LEU cc_start: 0.8762 (tp) cc_final: 0.8536 (tt) REVERT: I 48 LEU cc_start: 0.8944 (mm) cc_final: 0.8654 (mm) REVERT: I 83 LEU cc_start: 0.9000 (tm) cc_final: 0.8714 (tm) REVERT: J 45 GLU cc_start: 0.8410 (tt0) cc_final: 0.7869 (tp30) REVERT: J 85 MET cc_start: 0.8581 (tpp) cc_final: 0.8334 (tmm) REVERT: J 94 ILE cc_start: 0.9292 (mp) cc_final: 0.9058 (mt) REVERT: L 48 LEU cc_start: 0.8844 (mm) cc_final: 0.8491 (mm) REVERT: M 4 LEU cc_start: 0.8931 (OUTLIER) cc_final: 0.8591 (tm) REVERT: M 45 GLU cc_start: 0.8460 (tt0) cc_final: 0.7865 (tp30) REVERT: O 26 CYS cc_start: 0.7070 (p) cc_final: 0.6740 (t) REVERT: P 45 GLU cc_start: 0.8335 (tt0) cc_final: 0.7703 (tp30) REVERT: Q 14 GLU cc_start: 0.6759 (pm20) cc_final: 0.5659 (pt0) REVERT: R 26 CYS cc_start: 0.7069 (p) cc_final: 0.6739 (t) REVERT: S 45 GLU cc_start: 0.8498 (tt0) cc_final: 0.8047 (tp30) REVERT: U 10 LEU cc_start: 0.8992 (tp) cc_final: 0.8760 (tt) REVERT: U 26 CYS cc_start: 0.6998 (p) cc_final: 0.6619 (t) REVERT: V 45 GLU cc_start: 0.8497 (tt0) cc_final: 0.7844 (tp30) REVERT: W 14 GLU cc_start: 0.6468 (pm20) cc_final: 0.5396 (pt0) REVERT: Y 45 GLU cc_start: 0.8359 (tt0) cc_final: 0.7810 (tp30) REVERT: 0 26 CYS cc_start: 0.7259 (p) cc_final: 0.6636 (t) REVERT: 0 59 ARG cc_start: 0.7976 (ptp-170) cc_final: 0.7774 (ptp-170) REVERT: 1 22 ARG cc_start: 0.8865 (ttm-80) cc_final: 0.8541 (ttm-80) REVERT: 1 45 GLU cc_start: 0.8531 (tt0) cc_final: 0.7822 (tp30) REVERT: 2 14 GLU cc_start: 0.6728 (pm20) cc_final: 0.5776 (pt0) REVERT: 2 19 GLU cc_start: 0.7303 (tm-30) cc_final: 0.6997 (tm-30) REVERT: 3 10 LEU cc_start: 0.8867 (tp) cc_final: 0.8609 (tp) REVERT: 3 83 LEU cc_start: 0.8834 (OUTLIER) cc_final: 0.8464 (tm) REVERT: 4 45 GLU cc_start: 0.8342 (tt0) cc_final: 0.7809 (tp30) REVERT: 5 14 GLU cc_start: 0.6194 (pm20) cc_final: 0.5884 (pt0) REVERT: 7 45 GLU cc_start: 0.8545 (tt0) cc_final: 0.8087 (tp30) REVERT: 8 14 GLU cc_start: 0.6508 (pm20) cc_final: 0.6119 (pt0) REVERT: 9 26 CYS cc_start: 0.7039 (p) cc_final: 0.6379 (t) REVERT: 9 103 LYS cc_start: 0.6639 (mmtm) cc_final: 0.6280 (tmtt) REVERT: a 45 GLU cc_start: 0.8542 (tt0) cc_final: 0.7849 (tp30) REVERT: c 10 LEU cc_start: 0.8903 (tp) cc_final: 0.8653 (tp) REVERT: c 83 LEU cc_start: 0.9075 (tm) cc_final: 0.8628 (tm) REVERT: d 45 GLU cc_start: 0.8376 (tt0) cc_final: 0.7737 (tp30) REVERT: d 94 ILE cc_start: 0.9420 (mp) cc_final: 0.9202 (mt) REVERT: e 14 GLU cc_start: 0.6651 (pm20) cc_final: 0.5808 (pt0) REVERT: e 94 ILE cc_start: 0.8741 (mm) cc_final: 0.8368 (mt) REVERT: f 26 CYS cc_start: 0.7408 (p) cc_final: 0.6849 (t) REVERT: g 45 GLU cc_start: 0.8539 (tt0) cc_final: 0.7905 (tp30) REVERT: g 73 ASP cc_start: 0.8866 (m-30) cc_final: 0.8633 (m-30) REVERT: g 87 MET cc_start: 0.8567 (OUTLIER) cc_final: 0.8084 (ttm) REVERT: h 3 SER cc_start: 0.6838 (t) cc_final: 0.6525 (m) REVERT: h 14 GLU cc_start: 0.6134 (pm20) cc_final: 0.5367 (pt0) REVERT: i 26 CYS cc_start: 0.7118 (p) cc_final: 0.6693 (t) REVERT: j 45 GLU cc_start: 0.8508 (tt0) cc_final: 0.8083 (tp30) REVERT: k 14 GLU cc_start: 0.6392 (pm20) cc_final: 0.5942 (pt0) REVERT: l 26 CYS cc_start: 0.7528 (p) cc_final: 0.7255 (t) REVERT: m 45 GLU cc_start: 0.8466 (tt0) cc_final: 0.7845 (tp30) REVERT: m 94 ILE cc_start: 0.9545 (mp) cc_final: 0.9334 (mt) REVERT: n 14 GLU cc_start: 0.6398 (pm20) cc_final: 0.5469 (pt0) REVERT: o 26 CYS cc_start: 0.7417 (p) cc_final: 0.6980 (t) REVERT: p 45 GLU cc_start: 0.8466 (tt0) cc_final: 0.7864 (tp30) REVERT: p 85 MET cc_start: 0.8598 (tpp) cc_final: 0.8275 (tmm) REVERT: q 14 GLU cc_start: 0.6660 (pm20) cc_final: 0.5969 (pt0) REVERT: r 26 CYS cc_start: 0.7250 (p) cc_final: 0.6761 (t) REVERT: s 45 GLU cc_start: 0.8586 (tt0) cc_final: 0.7959 (tp30) REVERT: s 94 ILE cc_start: 0.9568 (mm) cc_final: 0.9225 (mt) REVERT: u 14 GLU cc_start: 0.6964 (mp0) cc_final: 0.6639 (mp0) REVERT: v 45 GLU cc_start: 0.8355 (tt0) cc_final: 0.7753 (tp30) REVERT: v 73 ASP cc_start: 0.8988 (m-30) cc_final: 0.8783 (m-30) REVERT: w 14 GLU cc_start: 0.6597 (pm20) cc_final: 0.5535 (pt0) REVERT: y 45 GLU cc_start: 0.8599 (tt0) cc_final: 0.8090 (tp30) REVERT: z 14 GLU cc_start: 0.6365 (pm20) cc_final: 0.5828 (pt0) REVERT: AB 7 LYS cc_start: 0.8671 (tttp) cc_final: 0.8095 (tttp) REVERT: AB 45 GLU cc_start: 0.8530 (tt0) cc_final: 0.8046 (tm-30) REVERT: AC 94 ILE cc_start: 0.8715 (mm) cc_final: 0.8347 (mt) REVERT: AF 3 SER cc_start: 0.6779 (t) cc_final: 0.6573 (m) REVERT: AF 14 GLU cc_start: 0.6477 (pm20) cc_final: 0.5769 (pt0) REVERT: AF 87 MET cc_start: 0.7788 (tpp) cc_final: 0.7415 (ttm) REVERT: AL 14 GLU cc_start: 0.6243 (pm20) cc_final: 0.5512 (pt0) REVERT: AL 74 LEU cc_start: 0.8999 (OUTLIER) cc_final: 0.8793 (mt) outliers start: 219 outliers final: 168 residues processed: 1426 average time/residue: 0.5082 time to fit residues: 1253.1271 Evaluate side-chains 1376 residues out of total 6225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 172 poor density : 1204 time to evaluate : 5.088 ------------------------------------------------------------------------------- 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 66 HIS Chi-restraints excluded: chain B residue 71 ASP Chi-restraints excluded: chain B residue 73 ASP Chi-restraints excluded: chain C residue 75 VAL Chi-restraints excluded: chain C residue 84 THR Chi-restraints excluded: chain C residue 92 ASP Chi-restraints excluded: chain D residue 59 ARG Chi-restraints excluded: chain D residue 92 ASP Chi-restraints excluded: chain E residue 85 MET 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 F residue 92 ASP Chi-restraints excluded: chain G residue 4 LEU 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 92 ASP Chi-restraints excluded: chain J residue 80 ASP Chi-restraints excluded: chain J residue 92 ASP Chi-restraints excluded: chain K residue 97 ILE Chi-restraints excluded: chain L residue 4 LEU Chi-restraints excluded: chain L residue 11 LEU Chi-restraints excluded: chain L residue 84 THR Chi-restraints excluded: chain M residue 4 LEU Chi-restraints excluded: chain M residue 48 LEU Chi-restraints excluded: chain M residue 92 ASP Chi-restraints excluded: chain N residue 73 ASP 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 92 ASP Chi-restraints excluded: chain Q residue 4 LEU Chi-restraints excluded: chain Q residue 73 ASP Chi-restraints excluded: chain R residue 84 THR Chi-restraints excluded: chain R residue 92 ASP Chi-restraints excluded: chain S residue 80 ASP Chi-restraints excluded: chain S residue 92 ASP Chi-restraints excluded: chain T residue 4 LEU Chi-restraints excluded: chain T residue 83 LEU Chi-restraints excluded: chain U residue 11 LEU Chi-restraints excluded: chain U residue 84 THR Chi-restraints excluded: chain U residue 92 ASP Chi-restraints excluded: chain V residue 79 SER Chi-restraints excluded: chain V residue 80 ASP Chi-restraints excluded: chain V residue 92 ASP Chi-restraints excluded: chain W residue 4 LEU Chi-restraints excluded: chain W residue 73 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 Y residue 92 ASP Chi-restraints excluded: chain Z residue 73 ASP Chi-restraints excluded: chain 0 residue 84 THR Chi-restraints excluded: chain 0 residue 92 ASP Chi-restraints excluded: chain 1 residue 11 LEU Chi-restraints excluded: chain 1 residue 92 ASP Chi-restraints excluded: chain 2 residue 6 VAL Chi-restraints excluded: chain 2 residue 71 ASP Chi-restraints excluded: chain 2 residue 73 ASP Chi-restraints excluded: chain 3 residue 83 LEU Chi-restraints excluded: chain 3 residue 84 THR Chi-restraints excluded: chain 3 residue 92 ASP Chi-restraints excluded: chain 3 residue 97 ILE Chi-restraints excluded: chain 4 residue 92 ASP Chi-restraints excluded: chain 5 residue 73 ASP Chi-restraints excluded: chain 6 residue 44 CYS Chi-restraints excluded: chain 6 residue 83 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 7 residue 92 ASP Chi-restraints excluded: chain 8 residue 71 ASP Chi-restraints excluded: chain 8 residue 73 ASP Chi-restraints excluded: chain 9 residue 4 LEU Chi-restraints excluded: chain 9 residue 84 THR Chi-restraints excluded: chain 9 residue 92 ASP Chi-restraints excluded: chain a residue 92 ASP Chi-restraints excluded: chain c residue 4 LEU Chi-restraints excluded: chain c residue 84 THR Chi-restraints excluded: chain c residue 92 ASP Chi-restraints excluded: chain d residue 28 SER Chi-restraints excluded: chain d residue 92 ASP Chi-restraints excluded: chain e residue 4 LEU Chi-restraints excluded: chain e residue 71 ASP Chi-restraints excluded: chain f residue 4 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 4 LEU Chi-restraints excluded: chain g residue 11 LEU Chi-restraints excluded: chain g residue 28 SER Chi-restraints excluded: chain g residue 87 MET Chi-restraints excluded: chain g residue 92 ASP Chi-restraints excluded: chain h residue 73 ASP Chi-restraints excluded: chain h residue 83 LEU Chi-restraints excluded: chain h residue 92 ASP Chi-restraints excluded: chain i residue 10 LEU Chi-restraints excluded: chain i residue 58 LEU 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 92 ASP Chi-restraints excluded: chain k residue 4 LEU Chi-restraints excluded: chain k residue 71 ASP Chi-restraints excluded: chain l residue 84 THR Chi-restraints excluded: chain l residue 92 ASP Chi-restraints excluded: chain m residue 28 SER Chi-restraints excluded: chain m residue 79 SER Chi-restraints excluded: chain m residue 87 MET Chi-restraints excluded: chain m residue 92 ASP Chi-restraints excluded: chain n residue 4 LEU Chi-restraints excluded: chain n residue 83 LEU Chi-restraints excluded: chain n residue 92 ASP 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 92 ASP Chi-restraints excluded: chain q residue 4 LEU Chi-restraints excluded: chain q residue 73 ASP 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 92 ASP Chi-restraints excluded: chain t residue 92 ASP Chi-restraints excluded: chain u residue 4 LEU Chi-restraints excluded: chain u residue 66 HIS 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 3 SER Chi-restraints excluded: chain w residue 4 LEU Chi-restraints excluded: chain w residue 92 ASP Chi-restraints excluded: chain x residue 87 MET Chi-restraints excluded: chain x residue 92 ASP Chi-restraints excluded: chain x residue 94 ILE Chi-restraints excluded: chain z residue 3 SER Chi-restraints excluded: chain z residue 4 LEU Chi-restraints excluded: chain z residue 5 THR Chi-restraints excluded: chain z residue 49 SER Chi-restraints excluded: chain z residue 71 ASP Chi-restraints excluded: chain z residue 73 ASP Chi-restraints excluded: chain z residue 85 MET Chi-restraints excluded: chain AB residue 79 SER Chi-restraints excluded: chain AB residue 80 ASP 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 71 ASP Chi-restraints excluded: chain AF residue 4 LEU Chi-restraints excluded: chain AF residue 71 ASP Chi-restraints excluded: chain AF residue 73 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 AI residue 73 ASP Chi-restraints excluded: chain AI residue 92 ASP 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 71 ASP Chi-restraints excluded: chain AL residue 74 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: 3.9990 chunk 288 optimal weight: 4.9990 chunk 431 optimal weight: 7.9990 chunk 217 optimal weight: 9.9990 chunk 142 optimal weight: 7.9990 chunk 140 optimal weight: 1.9990 chunk 459 optimal weight: 0.7980 chunk 492 optimal weight: 20.0000 chunk 357 optimal weight: 9.9990 chunk 67 optimal weight: 1.9990 chunk 568 optimal weight: 8.9990 overall best weight: 2.7588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: r 64 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6856 moved from start: 0.9635 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 61800 Z= 0.228 Angle : 0.714 14.625 83175 Z= 0.344 Chirality : 0.045 0.186 8775 Planarity : 0.006 0.093 11100 Dihedral : 5.031 22.700 8625 Min Nonbonded Distance : 2.144 Molprobity Statistics. All-atom Clashscore : 10.17 Ramachandran Plot: Outliers : 0.00 % Allowed : 13.37 % Favored : 86.63 % Rotamer: Outliers : 3.50 % Allowed : 25.30 % Favored : 71.20 % 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: -1.87 (0.10), residues: 7650 helix: 0.94 (0.14), residues: 1725 sheet: -1.50 (0.11), residues: 2250 loop : -2.15 (0.10), residues: 3675 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.006 0.002 HIS Q 66 PHE 0.031 0.002 PHEAF 63 TYR 0.012 0.002 TYR 2 67 ARG 0.006 0.000 ARG V 22 *********************** 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 1477 residues out of total 6225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 218 poor density : 1259 time to evaluate : 5.136 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 45 GLU cc_start: 0.8520 (tt0) cc_final: 0.7938 (tp30) REVERT: B 14 GLU cc_start: 0.6819 (pm20) cc_final: 0.6245 (pt0) REVERT: F 26 CYS cc_start: 0.7302 (p) cc_final: 0.6910 (t) REVERT: G 45 GLU cc_start: 0.8548 (tt0) cc_final: 0.7834 (tp30) REVERT: G 103 LYS cc_start: 0.6090 (mmtp) cc_final: 0.5853 (ptpt) REVERT: I 44 CYS cc_start: 0.8348 (OUTLIER) cc_final: 0.8142 (t) REVERT: I 48 LEU cc_start: 0.9043 (mm) cc_final: 0.8733 (mm) REVERT: J 45 GLU cc_start: 0.8426 (tt0) cc_final: 0.7906 (tp30) REVERT: L 26 CYS cc_start: 0.7511 (p) cc_final: 0.6851 (t) REVERT: L 48 LEU cc_start: 0.8966 (mm) cc_final: 0.8610 (mm) REVERT: L 101 GLU cc_start: 0.8180 (pm20) cc_final: 0.7957 (pm20) REVERT: M 4 LEU cc_start: 0.8903 (OUTLIER) cc_final: 0.8573 (tm) REVERT: M 45 GLU cc_start: 0.8472 (tt0) cc_final: 0.7892 (tp30) REVERT: N 10 LEU cc_start: 0.8712 (tt) cc_final: 0.8503 (tt) REVERT: N 77 PHE cc_start: 0.7842 (p90) cc_final: 0.7529 (p90) REVERT: O 14 GLU cc_start: 0.7258 (mp0) cc_final: 0.7042 (mp0) REVERT: O 26 CYS cc_start: 0.6912 (p) cc_final: 0.6656 (t) REVERT: O 69 ASP cc_start: 0.8311 (p0) cc_final: 0.8065 (p0) REVERT: P 45 GLU cc_start: 0.8377 (tt0) cc_final: 0.7752 (tp30) REVERT: Q 14 GLU cc_start: 0.6859 (pm20) cc_final: 0.5770 (pt0) REVERT: R 26 CYS cc_start: 0.6930 (p) cc_final: 0.6662 (t) REVERT: S 45 GLU cc_start: 0.8564 (tt0) cc_final: 0.8046 (tp30) REVERT: S 85 MET cc_start: 0.8636 (tpp) cc_final: 0.8228 (tmm) REVERT: U 10 LEU cc_start: 0.9068 (tp) cc_final: 0.8796 (tt) REVERT: U 26 CYS cc_start: 0.7011 (p) cc_final: 0.6609 (t) REVERT: V 45 GLU cc_start: 0.8514 (tt0) cc_final: 0.7879 (tp30) REVERT: Y 45 GLU cc_start: 0.8463 (tt0) cc_final: 0.7843 (tp30) REVERT: Z 14 GLU cc_start: 0.6225 (pm20) cc_final: 0.5999 (pt0) REVERT: 0 26 CYS cc_start: 0.7381 (p) cc_final: 0.6718 (t) REVERT: 1 22 ARG cc_start: 0.8927 (ttm-80) cc_final: 0.8666 (ttm-80) REVERT: 1 45 GLU cc_start: 0.8538 (tt0) cc_final: 0.7837 (tp30) REVERT: 2 14 GLU cc_start: 0.6801 (pm20) cc_final: 0.5785 (pt0) REVERT: 2 19 GLU cc_start: 0.7294 (tm-30) cc_final: 0.7055 (tm-30) REVERT: 4 45 GLU cc_start: 0.8381 (tt0) cc_final: 0.7843 (tp30) REVERT: 5 14 GLU cc_start: 0.6307 (pm20) cc_final: 0.5532 (pt0) REVERT: 5 27 CYS cc_start: 0.7038 (p) cc_final: 0.6512 (p) REVERT: 7 45 GLU cc_start: 0.8595 (tt0) cc_final: 0.8116 (tp30) REVERT: 8 14 GLU cc_start: 0.6390 (pm20) cc_final: 0.5918 (pt0) REVERT: 8 94 ILE cc_start: 0.8762 (mm) cc_final: 0.8500 (mt) REVERT: 9 26 CYS cc_start: 0.7169 (p) cc_final: 0.6526 (t) REVERT: 9 103 LYS cc_start: 0.6613 (mmtm) cc_final: 0.6224 (tmtt) REVERT: a 45 GLU cc_start: 0.8584 (tt0) cc_final: 0.7904 (tp30) REVERT: b 14 GLU cc_start: 0.6070 (pm20) cc_final: 0.5193 (pt0) REVERT: c 83 LEU cc_start: 0.9074 (OUTLIER) cc_final: 0.8601 (tm) REVERT: d 45 GLU cc_start: 0.8424 (tt0) cc_final: 0.7778 (tp30) REVERT: d 94 ILE cc_start: 0.9466 (mp) cc_final: 0.9245 (mt) REVERT: e 14 GLU cc_start: 0.6627 (pm20) cc_final: 0.6007 (pt0) REVERT: e 94 ILE cc_start: 0.8796 (mm) cc_final: 0.8512 (mt) REVERT: f 26 CYS cc_start: 0.7161 (p) cc_final: 0.6829 (t) REVERT: g 45 GLU cc_start: 0.8516 (tt0) cc_final: 0.7927 (tp30) REVERT: g 73 ASP cc_start: 0.8802 (m-30) cc_final: 0.8587 (m-30) REVERT: h 14 GLU cc_start: 0.6300 (pm20) cc_final: 0.5688 (pt0) REVERT: i 26 CYS cc_start: 0.7103 (p) cc_final: 0.6565 (t) REVERT: j 4 LEU cc_start: 0.8773 (OUTLIER) cc_final: 0.8549 (tm) REVERT: j 45 GLU cc_start: 0.8533 (tt0) cc_final: 0.8001 (tp30) REVERT: j 85 MET cc_start: 0.8428 (tpp) cc_final: 0.8179 (tmm) REVERT: k 14 GLU cc_start: 0.6449 (pm20) cc_final: 0.5881 (pt0) REVERT: l 26 CYS cc_start: 0.7481 (p) cc_final: 0.7202 (t) REVERT: m 45 GLU cc_start: 0.8425 (tt0) cc_final: 0.7797 (tp30) REVERT: m 94 ILE cc_start: 0.9570 (mp) cc_final: 0.9360 (mt) REVERT: o 26 CYS cc_start: 0.7318 (p) cc_final: 0.6966 (t) REVERT: p 45 GLU cc_start: 0.8509 (tt0) cc_final: 0.7823 (tp30) REVERT: p 85 MET cc_start: 0.8606 (tpp) cc_final: 0.8218 (tmm) REVERT: q 87 MET cc_start: 0.8046 (mmm) cc_final: 0.7723 (mtm) REVERT: q 97 ILE cc_start: 0.8871 (mp) cc_final: 0.8664 (mt) REVERT: q 100 LYS cc_start: 0.8194 (mttp) cc_final: 0.7758 (mttp) REVERT: r 26 CYS cc_start: 0.7288 (OUTLIER) cc_final: 0.6824 (t) REVERT: s 45 GLU cc_start: 0.8576 (tt0) cc_final: 0.7959 (tp30) REVERT: s 94 ILE cc_start: 0.9586 (mm) cc_final: 0.9258 (mt) REVERT: u 14 GLU cc_start: 0.7000 (mp0) cc_final: 0.6664 (mp0) REVERT: v 45 GLU cc_start: 0.8357 (tt0) cc_final: 0.7771 (tp30) REVERT: v 69 ASP cc_start: 0.8749 (p0) cc_final: 0.8493 (p0) REVERT: v 73 ASP cc_start: 0.9012 (m-30) cc_final: 0.8702 (m-30) REVERT: w 14 GLU cc_start: 0.6574 (pm20) cc_final: 0.5738 (pt0) REVERT: y 45 GLU cc_start: 0.8629 (tt0) cc_final: 0.8158 (tp30) REVERT: z 14 GLU cc_start: 0.6582 (pm20) cc_final: 0.5925 (pt0) REVERT: AB 45 GLU cc_start: 0.8596 (tt0) cc_final: 0.8070 (tm-30) REVERT: AC 94 ILE cc_start: 0.8667 (mm) cc_final: 0.8426 (mt) REVERT: AF 3 SER cc_start: 0.6925 (t) cc_final: 0.6678 (m) REVERT: AF 14 GLU cc_start: 0.6738 (pm20) cc_final: 0.5918 (pt0) REVERT: AF 87 MET cc_start: 0.7841 (tpp) cc_final: 0.7445 (ttm) REVERT: AL 14 GLU cc_start: 0.6281 (pm20) cc_final: 0.5524 (pt0) outliers start: 218 outliers final: 179 residues processed: 1352 average time/residue: 0.4998 time to fit residues: 1177.4564 Evaluate side-chains 1370 residues out of total 6225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 184 poor density : 1186 time to evaluate : 5.061 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 SER Chi-restraints excluded: chain A residue 80 ASP Chi-restraints excluded: chain A residue 87 MET Chi-restraints excluded: chain A residue 92 ASP Chi-restraints excluded: chain B residue 66 HIS Chi-restraints excluded: chain B residue 71 ASP Chi-restraints excluded: chain C residue 75 VAL Chi-restraints excluded: chain C residue 84 THR Chi-restraints excluded: chain C residue 92 ASP Chi-restraints excluded: chain D residue 92 ASP Chi-restraints excluded: chain E residue 85 MET 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 F residue 92 ASP Chi-restraints excluded: chain G residue 4 LEU Chi-restraints excluded: chain G residue 79 SER Chi-restraints excluded: chain G residue 92 ASP Chi-restraints excluded: chain I residue 44 CYS Chi-restraints excluded: chain I residue 92 ASP Chi-restraints excluded: chain J residue 80 ASP Chi-restraints excluded: chain J residue 92 ASP Chi-restraints excluded: chain K residue 97 ILE Chi-restraints excluded: chain L residue 4 LEU Chi-restraints excluded: chain L residue 11 LEU Chi-restraints excluded: chain L residue 45 GLU Chi-restraints excluded: chain L residue 84 THR 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 87 MET Chi-restraints excluded: chain M residue 92 ASP 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 92 ASP Chi-restraints excluded: chain Q residue 4 LEU Chi-restraints excluded: chain Q residue 15 ASP Chi-restraints excluded: chain Q residue 49 SER Chi-restraints excluded: chain Q residue 73 ASP Chi-restraints excluded: chain Q residue 83 LEU Chi-restraints excluded: chain Q residue 85 MET Chi-restraints excluded: chain Q residue 92 ASP Chi-restraints excluded: chain R residue 58 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 S residue 80 ASP Chi-restraints excluded: chain S residue 92 ASP Chi-restraints excluded: chain T residue 4 LEU Chi-restraints excluded: chain T residue 73 ASP Chi-restraints excluded: chain U residue 11 LEU Chi-restraints excluded: chain U residue 84 THR Chi-restraints excluded: chain U residue 92 ASP 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 73 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 Y residue 92 ASP Chi-restraints excluded: chain 0 residue 84 THR Chi-restraints excluded: chain 0 residue 92 ASP Chi-restraints excluded: chain 1 residue 11 LEU Chi-restraints excluded: chain 1 residue 92 ASP Chi-restraints excluded: chain 2 residue 4 LEU Chi-restraints excluded: chain 2 residue 6 VAL Chi-restraints excluded: chain 2 residue 71 ASP Chi-restraints excluded: chain 2 residue 73 ASP Chi-restraints excluded: chain 3 residue 84 THR Chi-restraints excluded: chain 3 residue 92 ASP Chi-restraints excluded: chain 3 residue 97 ILE Chi-restraints excluded: chain 4 residue 75 VAL Chi-restraints excluded: chain 4 residue 92 ASP Chi-restraints excluded: chain 5 residue 73 ASP Chi-restraints excluded: chain 6 residue 4 LEU Chi-restraints excluded: chain 6 residue 26 CYS Chi-restraints excluded: chain 6 residue 83 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 6 residue 97 ILE Chi-restraints excluded: chain 7 residue 28 SER Chi-restraints excluded: chain 7 residue 92 ASP Chi-restraints excluded: chain 8 residue 71 ASP Chi-restraints excluded: chain 9 residue 4 LEU Chi-restraints excluded: chain 9 residue 84 THR Chi-restraints excluded: chain 9 residue 92 ASP Chi-restraints excluded: chain a residue 92 ASP Chi-restraints excluded: chain c residue 4 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 28 SER Chi-restraints excluded: chain d residue 79 SER Chi-restraints excluded: chain d residue 92 ASP Chi-restraints excluded: chain e residue 4 LEU Chi-restraints excluded: chain e residue 71 ASP Chi-restraints excluded: chain f residue 4 LEU Chi-restraints excluded: chain f residue 11 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 81 GLU Chi-restraints excluded: chain g residue 92 ASP Chi-restraints excluded: chain h residue 83 LEU Chi-restraints excluded: chain h residue 92 ASP Chi-restraints excluded: chain i residue 10 LEU Chi-restraints excluded: chain i residue 58 LEU Chi-restraints excluded: chain i residue 83 LEU Chi-restraints excluded: chain i residue 84 THR 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 87 MET Chi-restraints excluded: chain j residue 92 ASP Chi-restraints excluded: chain k residue 47 LEU Chi-restraints excluded: chain l residue 11 LEU Chi-restraints excluded: chain l residue 84 THR 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 m residue 92 ASP Chi-restraints excluded: chain n residue 4 LEU Chi-restraints excluded: chain n residue 71 ASP Chi-restraints excluded: chain n residue 83 LEU Chi-restraints excluded: chain n residue 92 ASP Chi-restraints excluded: chain o residue 84 THR Chi-restraints excluded: chain o residue 92 ASP Chi-restraints excluded: chain p residue 15 ASP Chi-restraints excluded: chain p residue 79 SER Chi-restraints excluded: chain p residue 92 ASP Chi-restraints excluded: chain r residue 3 SER Chi-restraints excluded: chain r residue 26 CYS 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 92 ASP Chi-restraints excluded: chain u residue 4 LEU Chi-restraints excluded: chain u residue 66 HIS Chi-restraints excluded: chain u residue 92 ASP Chi-restraints excluded: chain v residue 28 SER Chi-restraints excluded: chain v residue 75 VAL Chi-restraints excluded: chain v residue 92 ASP Chi-restraints excluded: chain w residue 3 SER Chi-restraints excluded: chain w residue 4 LEU Chi-restraints excluded: chain w residue 92 ASP Chi-restraints excluded: chain x residue 87 MET Chi-restraints excluded: chain x residue 92 ASP Chi-restraints excluded: chain x residue 94 ILE Chi-restraints excluded: chain z residue 4 LEU Chi-restraints excluded: chain z residue 5 THR Chi-restraints excluded: chain z residue 71 ASP Chi-restraints excluded: chain z residue 73 ASP Chi-restraints excluded: chain z residue 85 MET Chi-restraints excluded: chain AB residue 79 SER Chi-restraints excluded: chain AB residue 80 ASP Chi-restraints excluded: chain AB residue 83 LEU Chi-restraints excluded: chain AC residue 85 MET Chi-restraints excluded: chain AC residue 92 ASP Chi-restraints excluded: chain AF residue 4 LEU Chi-restraints excluded: chain AF residue 73 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 AI residue 73 ASP Chi-restraints excluded: chain AI residue 85 MET Chi-restraints excluded: chain AI residue 92 ASP 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 74 LEU 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: 50.0000 chunk 631 optimal weight: 0.0020 chunk 673 optimal weight: 0.8980 chunk 405 optimal weight: 9.9990 chunk 293 optimal weight: 30.0000 chunk 528 optimal weight: 10.0000 chunk 206 optimal weight: 10.0000 chunk 608 optimal weight: 6.9990 chunk 637 optimal weight: 3.9990 chunk 671 optimal weight: 0.8980 overall best weight: 2.5592 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** AC 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6850 moved from start: 0.9843 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= 0.221 Angle : 0.721 12.855 83175 Z= 0.346 Chirality : 0.045 0.188 8775 Planarity : 0.006 0.095 11100 Dihedral : 4.951 21.914 8625 Min Nonbonded Distance : 2.125 Molprobity Statistics. All-atom Clashscore : 9.96 Ramachandran Plot: Outliers : 0.00 % Allowed : 12.56 % Favored : 87.44 % Rotamer: Outliers : 3.07 % Allowed : 26.01 % Favored : 70.92 % 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: -1.80 (0.10), residues: 7650 helix: 0.97 (0.13), residues: 1725 sheet: -1.43 (0.11), residues: 2250 loop : -2.11 (0.10), residues: 3675 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.007 0.002 HIS B 66 PHE 0.029 0.002 PHEAF 63 TYR 0.012 0.001 TYR n 89 ARG 0.007 0.000 ARG r 50 *********************** 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 1419 residues out of total 6225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 191 poor density : 1228 time to evaluate : 6.028 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 45 GLU cc_start: 0.8477 (tt0) cc_final: 0.7908 (tp30) REVERT: C 26 CYS cc_start: 0.7379 (p) cc_final: 0.6993 (t) REVERT: F 26 CYS cc_start: 0.7424 (p) cc_final: 0.6990 (t) REVERT: G 45 GLU cc_start: 0.8544 (tt0) cc_final: 0.7827 (tp30) REVERT: G 103 LYS cc_start: 0.6186 (mmtp) cc_final: 0.5914 (ptpt) REVERT: I 10 LEU cc_start: 0.8816 (tp) cc_final: 0.8610 (tt) REVERT: I 48 LEU cc_start: 0.9027 (mm) cc_final: 0.8696 (mm) REVERT: J 45 GLU cc_start: 0.8434 (tt0) cc_final: 0.7954 (tp30) REVERT: J 85 MET cc_start: 0.8510 (tpp) cc_final: 0.8308 (tmm) REVERT: L 26 CYS cc_start: 0.7354 (p) cc_final: 0.6743 (t) REVERT: L 48 LEU cc_start: 0.8963 (mm) cc_final: 0.8713 (mm) REVERT: M 4 LEU cc_start: 0.8873 (OUTLIER) cc_final: 0.8519 (tm) REVERT: M 45 GLU cc_start: 0.8462 (tt0) cc_final: 0.7885 (tp30) REVERT: O 14 GLU cc_start: 0.7172 (mp0) cc_final: 0.6902 (mp0) REVERT: O 26 CYS cc_start: 0.7166 (p) cc_final: 0.6772 (t) REVERT: O 69 ASP cc_start: 0.8259 (p0) cc_final: 0.8026 (p0) REVERT: P 45 GLU cc_start: 0.8407 (tt0) cc_final: 0.7775 (tp30) REVERT: Q 14 GLU cc_start: 0.6901 (pm20) cc_final: 0.5864 (pt0) REVERT: R 26 CYS cc_start: 0.6917 (p) cc_final: 0.6651 (t) REVERT: S 45 GLU cc_start: 0.8577 (tt0) cc_final: 0.7987 (tp30) REVERT: S 85 MET cc_start: 0.8593 (tpp) cc_final: 0.8225 (tmm) REVERT: U 10 LEU cc_start: 0.9080 (tp) cc_final: 0.8812 (tt) REVERT: U 26 CYS cc_start: 0.7056 (p) cc_final: 0.6659 (t) REVERT: V 45 GLU cc_start: 0.8501 (tt0) cc_final: 0.7859 (tp30) REVERT: W 14 GLU cc_start: 0.6330 (pm20) cc_final: 0.5432 (pt0) REVERT: W 87 MET cc_start: 0.7249 (mtm) cc_final: 0.7048 (mtm) REVERT: Y 45 GLU cc_start: 0.8423 (tt0) cc_final: 0.7816 (tp30) REVERT: Z 14 GLU cc_start: 0.6356 (pm20) cc_final: 0.5930 (pt0) REVERT: 0 26 CYS cc_start: 0.7382 (p) cc_final: 0.6711 (t) REVERT: 1 45 GLU cc_start: 0.8516 (tt0) cc_final: 0.7784 (tp30) REVERT: 2 14 GLU cc_start: 0.6810 (pm20) cc_final: 0.5811 (pt0) REVERT: 4 45 GLU cc_start: 0.8358 (tt0) cc_final: 0.7832 (tp30) REVERT: 5 14 GLU cc_start: 0.6471 (pm20) cc_final: 0.5922 (pt0) REVERT: 7 45 GLU cc_start: 0.8615 (tt0) cc_final: 0.8152 (tp30) REVERT: 8 14 GLU cc_start: 0.6555 (pm20) cc_final: 0.6025 (pt0) REVERT: 9 26 CYS cc_start: 0.7027 (p) cc_final: 0.6544 (t) REVERT: 9 103 LYS cc_start: 0.6583 (mmtm) cc_final: 0.6181 (tmtt) REVERT: a 45 GLU cc_start: 0.8575 (tt0) cc_final: 0.7895 (tp30) REVERT: b 14 GLU cc_start: 0.6246 (pm20) cc_final: 0.5290 (pt0) REVERT: c 83 LEU cc_start: 0.9080 (OUTLIER) cc_final: 0.8617 (tm) REVERT: d 45 GLU cc_start: 0.8440 (tt0) cc_final: 0.7753 (tp30) REVERT: d 94 ILE cc_start: 0.9451 (mp) cc_final: 0.9223 (mt) REVERT: e 14 GLU cc_start: 0.6762 (pm20) cc_final: 0.5977 (pt0) REVERT: e 94 ILE cc_start: 0.8734 (mm) cc_final: 0.8497 (mt) REVERT: f 26 CYS cc_start: 0.7223 (p) cc_final: 0.6914 (t) REVERT: g 45 GLU cc_start: 0.8515 (tt0) cc_final: 0.7929 (tp30) REVERT: g 73 ASP cc_start: 0.8838 (m-30) cc_final: 0.8599 (m-30) REVERT: h 14 GLU cc_start: 0.6320 (pm20) cc_final: 0.5787 (pt0) REVERT: i 26 CYS cc_start: 0.7211 (p) cc_final: 0.6685 (t) REVERT: j 4 LEU cc_start: 0.8786 (OUTLIER) cc_final: 0.8521 (tm) REVERT: j 45 GLU cc_start: 0.8503 (tt0) cc_final: 0.8000 (tp30) REVERT: k 14 GLU cc_start: 0.6523 (pm20) cc_final: 0.5974 (pt0) REVERT: l 26 CYS cc_start: 0.7420 (p) cc_final: 0.7178 (t) REVERT: m 45 GLU cc_start: 0.8435 (tt0) cc_final: 0.7791 (tp30) REVERT: m 94 ILE cc_start: 0.9567 (mp) cc_final: 0.9359 (mt) REVERT: n 14 GLU cc_start: 0.6271 (pm20) cc_final: 0.5276 (pt0) REVERT: o 26 CYS cc_start: 0.7383 (p) cc_final: 0.7009 (t) REVERT: p 45 GLU cc_start: 0.8491 (tt0) cc_final: 0.7805 (tp30) REVERT: p 85 MET cc_start: 0.8595 (tpp) cc_final: 0.8336 (tmm) REVERT: q 14 GLU cc_start: 0.6328 (pm20) cc_final: 0.6123 (pt0) REVERT: q 87 MET cc_start: 0.7927 (mmm) cc_final: 0.7700 (mtm) REVERT: q 100 LYS cc_start: 0.8234 (mttp) cc_final: 0.7794 (mttp) REVERT: r 26 CYS cc_start: 0.7237 (p) cc_final: 0.6952 (t) REVERT: s 45 GLU cc_start: 0.8579 (tt0) cc_final: 0.8006 (tp30) REVERT: s 94 ILE cc_start: 0.9603 (mm) cc_final: 0.9269 (mt) REVERT: u 14 GLU cc_start: 0.6986 (mp0) cc_final: 0.6679 (mp0) REVERT: v 45 GLU cc_start: 0.8358 (tt0) cc_final: 0.7826 (tp30) REVERT: v 69 ASP cc_start: 0.8706 (p0) cc_final: 0.8486 (p0) REVERT: v 73 ASP cc_start: 0.9004 (m-30) cc_final: 0.8709 (m-30) REVERT: w 14 GLU cc_start: 0.6594 (pm20) cc_final: 0.5619 (pt0) REVERT: y 45 GLU cc_start: 0.8614 (tt0) cc_final: 0.8140 (tp30) REVERT: z 14 GLU cc_start: 0.6580 (pm20) cc_final: 0.5991 (pt0) REVERT: AB 45 GLU cc_start: 0.8590 (tt0) cc_final: 0.8084 (tm-30) REVERT: AF 3 SER cc_start: 0.6846 (t) cc_final: 0.6616 (m) REVERT: AF 14 GLU cc_start: 0.6805 (pm20) cc_final: 0.6148 (pt0) REVERT: AL 14 GLU cc_start: 0.6489 (pm20) cc_final: 0.5680 (pt0) outliers start: 191 outliers final: 168 residues processed: 1324 average time/residue: 0.4922 time to fit residues: 1143.0322 Evaluate side-chains 1330 residues out of total 6225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 171 poor density : 1159 time to evaluate : 5.159 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 SER Chi-restraints excluded: chain A residue 80 ASP Chi-restraints excluded: chain A residue 92 ASP Chi-restraints excluded: chain B residue 59 ARG Chi-restraints excluded: chain B residue 66 HIS Chi-restraints excluded: chain B residue 71 ASP Chi-restraints excluded: chain C residue 75 VAL Chi-restraints excluded: chain C residue 84 THR Chi-restraints excluded: chain C residue 92 ASP Chi-restraints excluded: chain D residue 92 ASP Chi-restraints excluded: chain E residue 85 MET 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 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 85 MET Chi-restraints excluded: chain I residue 92 ASP Chi-restraints excluded: chain J residue 80 ASP Chi-restraints excluded: chain J residue 92 ASP Chi-restraints excluded: chain K residue 97 ILE Chi-restraints excluded: chain L residue 4 LEU Chi-restraints excluded: chain L residue 11 LEU Chi-restraints excluded: chain L residue 45 GLU Chi-restraints excluded: chain L residue 84 THR 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 92 ASP 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 92 ASP Chi-restraints excluded: chain Q residue 4 LEU Chi-restraints excluded: chain Q residue 15 ASP Chi-restraints excluded: chain Q residue 73 ASP Chi-restraints excluded: chain Q residue 92 ASP Chi-restraints excluded: chain R residue 58 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 S residue 80 ASP 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 U residue 92 ASP Chi-restraints excluded: chain V residue 48 LEU Chi-restraints excluded: chain V residue 79 SER Chi-restraints excluded: chain V residue 80 ASP Chi-restraints excluded: chain V residue 92 ASP Chi-restraints excluded: chain W residue 71 ASP Chi-restraints excluded: chain W residue 73 ASP Chi-restraints excluded: chain X residue 26 CYS 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 Y residue 92 ASP Chi-restraints excluded: chain Z residue 71 ASP Chi-restraints excluded: chain 0 residue 84 THR Chi-restraints excluded: chain 0 residue 92 ASP Chi-restraints excluded: chain 1 residue 11 LEU Chi-restraints excluded: chain 1 residue 92 ASP Chi-restraints excluded: chain 2 residue 6 VAL Chi-restraints excluded: chain 3 residue 84 THR Chi-restraints excluded: chain 3 residue 92 ASP Chi-restraints excluded: chain 3 residue 97 ILE Chi-restraints excluded: chain 4 residue 75 VAL Chi-restraints excluded: chain 4 residue 92 ASP Chi-restraints excluded: chain 6 residue 4 LEU Chi-restraints excluded: chain 6 residue 26 CYS Chi-restraints excluded: chain 6 residue 83 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 11 LEU Chi-restraints excluded: chain 7 residue 28 SER Chi-restraints excluded: chain 7 residue 92 ASP Chi-restraints excluded: chain 8 residue 71 ASP Chi-restraints excluded: chain 9 residue 4 LEU Chi-restraints excluded: chain 9 residue 84 THR Chi-restraints excluded: chain 9 residue 92 ASP Chi-restraints excluded: chain a residue 92 ASP Chi-restraints excluded: chain c residue 4 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 28 SER Chi-restraints excluded: chain d residue 79 SER Chi-restraints excluded: chain d residue 92 ASP Chi-restraints excluded: chain e residue 4 LEU Chi-restraints excluded: chain e residue 71 ASP Chi-restraints excluded: chain f residue 4 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 92 ASP Chi-restraints excluded: chain h residue 92 ASP Chi-restraints excluded: chain i residue 10 LEU Chi-restraints excluded: chain i residue 58 LEU Chi-restraints excluded: chain i residue 84 THR 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 87 MET Chi-restraints excluded: chain j residue 92 ASP Chi-restraints excluded: chain k residue 71 ASP Chi-restraints excluded: chain l residue 11 LEU Chi-restraints excluded: chain l residue 84 THR Chi-restraints excluded: chain l residue 92 ASP Chi-restraints excluded: chain m residue 28 SER Chi-restraints excluded: chain m residue 79 SER Chi-restraints excluded: chain m residue 87 MET Chi-restraints excluded: chain m residue 92 ASP Chi-restraints excluded: chain n residue 4 LEU Chi-restraints excluded: chain n 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 92 ASP Chi-restraints excluded: chain q residue 73 ASP Chi-restraints excluded: chain r residue 11 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 92 ASP Chi-restraints excluded: chain u residue 4 LEU Chi-restraints excluded: chain u residue 66 HIS Chi-restraints excluded: chain u residue 92 ASP Chi-restraints excluded: chain v residue 28 SER Chi-restraints excluded: chain v residue 75 VAL Chi-restraints excluded: chain v residue 92 ASP Chi-restraints excluded: chain w residue 3 SER Chi-restraints excluded: chain x residue 87 MET Chi-restraints excluded: chain x residue 92 ASP Chi-restraints excluded: chain x residue 94 ILE Chi-restraints excluded: chain z residue 4 LEU Chi-restraints excluded: chain z residue 5 THR Chi-restraints excluded: chain z residue 49 SER Chi-restraints excluded: chain z residue 71 ASP Chi-restraints excluded: chain AB residue 79 SER Chi-restraints excluded: chain AB residue 80 ASP Chi-restraints excluded: chain AC residue 71 ASP Chi-restraints excluded: chain AC residue 85 MET Chi-restraints excluded: chain AC residue 92 ASP Chi-restraints excluded: chain AD residue 87 MET Chi-restraints excluded: chain AF residue 4 LEU Chi-restraints excluded: chain AF residue 73 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 AI residue 71 ASP Chi-restraints excluded: chain AI residue 73 ASP Chi-restraints excluded: chain AI residue 85 MET Chi-restraints excluded: chain AI residue 92 ASP 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 74 LEU Chi-restraints excluded: chain AL residue 85 MET 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: 7.9990 chunk 712 optimal weight: 50.0000 chunk 434 optimal weight: 7.9990 chunk 337 optimal weight: 10.0000 chunk 495 optimal weight: 5.9990 chunk 747 optimal weight: 50.0000 chunk 687 optimal weight: 50.0000 chunk 594 optimal weight: 20.0000 chunk 61 optimal weight: 0.8980 chunk 459 optimal weight: 6.9990 chunk 364 optimal weight: 1.9990 overall best weight: 4.7788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** Q 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6914 moved from start: 1.0126 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.051 61800 Z= 0.301 Angle : 0.756 10.567 83175 Z= 0.368 Chirality : 0.047 0.220 8775 Planarity : 0.006 0.099 11100 Dihedral : 5.189 22.496 8625 Min Nonbonded Distance : 2.139 Molprobity Statistics. All-atom Clashscore : 12.05 Ramachandran Plot: Outliers : 0.00 % Allowed : 13.76 % Favored : 86.24 % Rotamer: Outliers : 3.10 % Allowed : 26.23 % Favored : 70.67 % 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: -1.87 (0.10), residues: 7650 helix: 0.91 (0.13), residues: 1725 sheet: -1.55 (0.11), residues: 2250 loop : -2.10 (0.10), residues: 3675 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.008 0.002 HIS Q 66 PHE 0.028 0.002 PHEAF 63 TYR 0.017 0.002 TYR b 89 ARG 0.007 0.001 ARG 5 22 ********************** 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 1406 residues out of total 6225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 193 poor density : 1213 time to evaluate : 5.197 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 45 GLU cc_start: 0.8605 (tt0) cc_final: 0.8008 (tp30) REVERT: B 14 GLU cc_start: 0.6385 (pm20) cc_final: 0.6167 (pt0) REVERT: F 26 CYS cc_start: 0.7357 (p) cc_final: 0.6917 (t) REVERT: G 45 GLU cc_start: 0.8596 (tt0) cc_final: 0.7888 (tp30) REVERT: I 48 LEU cc_start: 0.9045 (mm) cc_final: 0.8671 (mm) REVERT: J 45 GLU cc_start: 0.8573 (tt0) cc_final: 0.8008 (tp30) REVERT: J 85 MET cc_start: 0.8690 (tpp) cc_final: 0.8296 (tmm) REVERT: L 26 CYS cc_start: 0.7397 (p) cc_final: 0.6895 (t) REVERT: M 4 LEU cc_start: 0.8813 (OUTLIER) cc_final: 0.8524 (tm) REVERT: M 45 GLU cc_start: 0.8585 (tt0) cc_final: 0.7964 (tp30) REVERT: N 77 PHE cc_start: 0.8036 (p90) cc_final: 0.7550 (p90) REVERT: O 14 GLU cc_start: 0.7180 (mp0) cc_final: 0.6912 (mp0) REVERT: O 26 CYS cc_start: 0.7274 (p) cc_final: 0.6789 (t) REVERT: P 45 GLU cc_start: 0.8491 (tt0) cc_final: 0.7832 (tp30) REVERT: Q 14 GLU cc_start: 0.7013 (pm20) cc_final: 0.6051 (pt0) REVERT: Q 94 ILE cc_start: 0.8640 (mm) cc_final: 0.8349 (mt) REVERT: S 45 GLU cc_start: 0.8754 (tt0) cc_final: 0.8176 (tp30) REVERT: T 14 GLU cc_start: 0.7173 (pm20) cc_final: 0.6948 (pm20) REVERT: T 94 ILE cc_start: 0.8743 (mm) cc_final: 0.8533 (mt) REVERT: U 26 CYS cc_start: 0.7079 (p) cc_final: 0.6550 (t) REVERT: V 45 GLU cc_start: 0.8605 (tt0) cc_final: 0.7974 (tp30) REVERT: W 14 GLU cc_start: 0.6632 (pm20) cc_final: 0.5678 (pt0) REVERT: W 87 MET cc_start: 0.7310 (mtm) cc_final: 0.7094 (mtm) REVERT: Y 45 GLU cc_start: 0.8529 (tt0) cc_final: 0.7906 (tp30) REVERT: Z 14 GLU cc_start: 0.6468 (pm20) cc_final: 0.5847 (pt0) REVERT: 0 26 CYS cc_start: 0.7445 (p) cc_final: 0.6880 (t) REVERT: 1 45 GLU cc_start: 0.8608 (tt0) cc_final: 0.7890 (tp30) REVERT: 2 14 GLU cc_start: 0.6839 (pm20) cc_final: 0.5925 (pt0) REVERT: 4 45 GLU cc_start: 0.8434 (tt0) cc_final: 0.7927 (tp30) REVERT: 5 14 GLU cc_start: 0.6573 (pm20) cc_final: 0.5743 (pt0) REVERT: 5 87 MET cc_start: 0.7733 (mmm) cc_final: 0.7183 (mmm) REVERT: 7 45 GLU cc_start: 0.8751 (tt0) cc_final: 0.8224 (tp30) REVERT: 8 14 GLU cc_start: 0.6668 (pm20) cc_final: 0.6145 (pt0) REVERT: 8 94 ILE cc_start: 0.8725 (mm) cc_final: 0.8470 (mt) REVERT: 9 26 CYS cc_start: 0.7028 (p) cc_final: 0.6678 (t) REVERT: a 45 GLU cc_start: 0.8655 (tt0) cc_final: 0.7942 (tp30) REVERT: b 14 GLU cc_start: 0.6220 (pm20) cc_final: 0.5423 (pt0) REVERT: c 26 CYS cc_start: 0.7169 (OUTLIER) cc_final: 0.6696 (t) REVERT: c 83 LEU cc_start: 0.9139 (OUTLIER) cc_final: 0.8631 (tm) REVERT: d 45 GLU cc_start: 0.8576 (tt0) cc_final: 0.7886 (tp30) REVERT: d 94 ILE cc_start: 0.9511 (mp) cc_final: 0.9302 (mt) REVERT: f 26 CYS cc_start: 0.7332 (p) cc_final: 0.6961 (t) REVERT: g 45 GLU cc_start: 0.8596 (tt0) cc_final: 0.7962 (tp30) REVERT: g 73 ASP cc_start: 0.8834 (m-30) cc_final: 0.8610 (m-30) REVERT: h 14 GLU cc_start: 0.6381 (pm20) cc_final: 0.5786 (pt0) REVERT: i 26 CYS cc_start: 0.7317 (p) cc_final: 0.6686 (t) REVERT: j 4 LEU cc_start: 0.8810 (OUTLIER) cc_final: 0.8552 (tm) REVERT: j 45 GLU cc_start: 0.8540 (tt0) cc_final: 0.8097 (tp30) REVERT: k 14 GLU cc_start: 0.6662 (pm20) cc_final: 0.5957 (pt0) REVERT: m 45 GLU cc_start: 0.8538 (tt0) cc_final: 0.7920 (tp30) REVERT: o 26 CYS cc_start: 0.7434 (p) cc_final: 0.7115 (t) REVERT: p 45 GLU cc_start: 0.8555 (tt0) cc_final: 0.8019 (tp30) REVERT: p 85 MET cc_start: 0.8753 (tpp) cc_final: 0.8294 (tmm) REVERT: q 14 GLU cc_start: 0.6403 (pm20) cc_final: 0.6028 (pt0) REVERT: q 87 MET cc_start: 0.8082 (mmm) cc_final: 0.7815 (mtm) REVERT: r 26 CYS cc_start: 0.7338 (p) cc_final: 0.7113 (t) REVERT: s 45 GLU cc_start: 0.8674 (tt0) cc_final: 0.7973 (tp30) REVERT: s 94 ILE cc_start: 0.9646 (mm) cc_final: 0.9299 (mt) REVERT: u 14 GLU cc_start: 0.7087 (mp0) cc_final: 0.6726 (mp0) REVERT: v 45 GLU cc_start: 0.8457 (tt0) cc_final: 0.7941 (tp30) REVERT: v 73 ASP cc_start: 0.8995 (m-30) cc_final: 0.8698 (m-30) REVERT: y 45 GLU cc_start: 0.8664 (tt0) cc_final: 0.8188 (tp30) REVERT: AB 45 GLU cc_start: 0.8566 (tt0) cc_final: 0.8010 (tm-30) REVERT: AF 14 GLU cc_start: 0.6822 (pm20) cc_final: 0.6185 (pt0) REVERT: AL 14 GLU cc_start: 0.6665 (pm20) cc_final: 0.5827 (pt0) outliers start: 193 outliers final: 170 residues processed: 1310 average time/residue: 0.5500 time to fit residues: 1269.0599 Evaluate side-chains 1321 residues out of total 6225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 174 poor density : 1147 time to evaluate : 5.217 ------------------------------------------------------------------------------- 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 66 HIS Chi-restraints excluded: chain B residue 71 ASP Chi-restraints excluded: chain C residue 84 THR Chi-restraints excluded: chain C residue 92 ASP Chi-restraints excluded: chain D residue 92 ASP 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 F residue 92 ASP Chi-restraints excluded: chain G residue 4 LEU Chi-restraints excluded: chain G residue 79 SER Chi-restraints excluded: chain G residue 92 ASP Chi-restraints excluded: chain I residue 85 MET Chi-restraints excluded: chain I residue 92 ASP Chi-restraints excluded: chain J residue 92 ASP Chi-restraints excluded: chain K residue 97 ILE Chi-restraints excluded: chain L residue 4 LEU Chi-restraints excluded: chain L residue 45 GLU Chi-restraints excluded: chain L residue 84 THR 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 87 MET Chi-restraints excluded: chain M residue 92 ASP 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 92 ASP Chi-restraints excluded: chain Q residue 4 LEU Chi-restraints excluded: chain Q residue 15 ASP Chi-restraints excluded: chain Q residue 49 SER Chi-restraints excluded: chain Q residue 83 LEU Chi-restraints excluded: chain Q residue 92 ASP Chi-restraints excluded: chain R residue 58 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 S residue 80 ASP Chi-restraints excluded: chain S residue 92 ASP Chi-restraints excluded: chain T residue 4 LEU Chi-restraints excluded: chain T residue 71 ASP Chi-restraints excluded: chain U residue 11 LEU Chi-restraints excluded: chain U residue 84 THR Chi-restraints excluded: chain U residue 92 ASP Chi-restraints excluded: chain V residue 48 LEU Chi-restraints excluded: chain V residue 79 SER Chi-restraints excluded: chain V residue 92 ASP Chi-restraints excluded: chain W residue 71 ASP Chi-restraints excluded: chain W residue 73 ASP Chi-restraints excluded: chain W residue 83 LEU Chi-restraints excluded: chain X residue 26 CYS 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 Y residue 92 ASP Chi-restraints excluded: chain Z residue 71 ASP Chi-restraints excluded: chain Z residue 83 LEU Chi-restraints excluded: chain 0 residue 84 THR Chi-restraints excluded: chain 0 residue 92 ASP Chi-restraints excluded: chain 1 residue 11 LEU Chi-restraints excluded: chain 1 residue 92 ASP Chi-restraints excluded: chain 2 residue 6 VAL Chi-restraints excluded: chain 3 residue 84 THR Chi-restraints excluded: chain 3 residue 92 ASP Chi-restraints excluded: chain 3 residue 97 ILE Chi-restraints excluded: chain 4 residue 75 VAL Chi-restraints excluded: chain 4 residue 92 ASP Chi-restraints excluded: chain 5 residue 73 ASP Chi-restraints excluded: chain 6 residue 4 LEU Chi-restraints excluded: chain 6 residue 26 CYS 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 92 ASP Chi-restraints excluded: chain 9 residue 84 THR Chi-restraints excluded: chain 9 residue 92 ASP Chi-restraints excluded: chain a residue 48 LEU Chi-restraints excluded: chain a residue 92 ASP Chi-restraints excluded: chain c residue 4 LEU Chi-restraints excluded: chain c residue 26 CYS Chi-restraints excluded: chain c residue 83 LEU Chi-restraints excluded: chain c residue 92 ASP Chi-restraints excluded: chain d residue 28 SER Chi-restraints excluded: chain d residue 48 LEU Chi-restraints excluded: chain d residue 79 SER Chi-restraints excluded: chain d residue 92 ASP Chi-restraints excluded: chain e residue 4 LEU Chi-restraints excluded: chain e residue 71 ASP Chi-restraints excluded: chain f residue 4 LEU Chi-restraints excluded: chain f residue 84 THR Chi-restraints excluded: chain f residue 92 ASP 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 92 ASP Chi-restraints excluded: chain i residue 10 LEU Chi-restraints excluded: chain i residue 58 LEU Chi-restraints excluded: chain i residue 84 THR 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 92 ASP Chi-restraints excluded: chain k residue 47 LEU Chi-restraints excluded: chain k residue 71 ASP Chi-restraints excluded: chain l residue 11 LEU Chi-restraints excluded: chain l residue 84 THR Chi-restraints excluded: chain l residue 92 ASP Chi-restraints excluded: chain m residue 28 SER Chi-restraints excluded: chain m residue 79 SER Chi-restraints excluded: chain m residue 87 MET Chi-restraints excluded: chain m residue 92 ASP Chi-restraints excluded: chain n residue 4 LEU Chi-restraints excluded: chain n 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 75 VAL Chi-restraints excluded: chain p residue 79 SER Chi-restraints excluded: chain p residue 92 ASP Chi-restraints excluded: chain q residue 73 ASP Chi-restraints excluded: chain q residue 85 MET Chi-restraints excluded: chain r residue 11 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 92 ASP Chi-restraints excluded: chain u residue 4 LEU Chi-restraints excluded: chain u residue 66 HIS Chi-restraints excluded: chain u residue 92 ASP Chi-restraints excluded: chain v residue 28 SER Chi-restraints excluded: chain v residue 75 VAL Chi-restraints excluded: chain v residue 92 ASP Chi-restraints excluded: chain w residue 3 SER Chi-restraints excluded: chain w residue 92 ASP Chi-restraints excluded: chain x residue 92 ASP Chi-restraints excluded: chain x residue 94 ILE Chi-restraints excluded: chain z residue 4 LEU Chi-restraints excluded: chain z residue 5 THR Chi-restraints excluded: chain z residue 71 ASP Chi-restraints excluded: chain z residue 73 ASP Chi-restraints excluded: chain AB residue 79 SER Chi-restraints excluded: chain AB residue 80 ASP Chi-restraints excluded: chain AC residue 71 ASP Chi-restraints excluded: chain AC residue 85 MET Chi-restraints excluded: chain AC residue 92 ASP Chi-restraints excluded: chain AD residue 87 MET Chi-restraints excluded: chain AF residue 4 LEU Chi-restraints excluded: chain AF residue 73 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 AI residue 71 ASP Chi-restraints excluded: chain AI residue 73 ASP Chi-restraints excluded: chain AI residue 85 MET Chi-restraints excluded: chain AI residue 92 ASP 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 74 LEU Chi-restraints excluded: chain AL residue 85 MET 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: 2.9990 chunk 633 optimal weight: 4.9990 chunk 182 optimal weight: 0.9980 chunk 548 optimal weight: 0.8980 chunk 87 optimal weight: 4.9990 chunk 165 optimal weight: 6.9990 chunk 595 optimal weight: 0.0770 chunk 249 optimal weight: 5.9990 chunk 611 optimal weight: 20.0000 chunk 75 optimal weight: 40.0000 chunk 109 optimal weight: 0.3980 overall best weight: 1.0740 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** N 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 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 = 0.4249 r_free = 0.4249 target = 0.179107 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3689 r_free = 0.3689 target = 0.145121 restraints weight = 135480.403| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.3612 r_free = 0.3612 target = 0.141753 restraints weight = 118597.037| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3623 r_free = 0.3623 target = 0.142308 restraints weight = 127444.751| |-----------------------------------------------------------------------------| r_work (final): 0.3619 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7469 moved from start: 1.0227 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 61800 Z= 0.202 Angle : 0.744 14.116 83175 Z= 0.354 Chirality : 0.045 0.186 8775 Planarity : 0.006 0.094 11100 Dihedral : 4.861 23.744 8625 Min Nonbonded Distance : 2.171 Molprobity Statistics. All-atom Clashscore : 10.04 Ramachandran Plot: Outliers : 0.00 % Allowed : 11.36 % Favored : 88.64 % Rotamer: Outliers : 2.63 % Allowed : 27.23 % Favored : 70.14 % 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: -1.71 (0.10), residues: 7650 helix: 1.07 (0.13), residues: 1725 sheet: -1.38 (0.11), residues: 2250 loop : -2.07 (0.10), residues: 3675 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.008 0.002 HIS k 66 PHE 0.039 0.002 PHE N 95 TYR 0.010 0.001 TYR f 67 ARG 0.011 0.000 ARG h 22 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 18989.84 seconds wall clock time: 331 minutes 14.01 seconds (19874.01 seconds total)