Starting phenix.real_space_refine on Thu Apr 11 20:45:35 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8q30_18119/04_2024/8q30_18119_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8q30_18119/04_2024/8q30_18119.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.22 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8q30_18119/04_2024/8q30_18119.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8q30_18119/04_2024/8q30_18119.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8q30_18119/04_2024/8q30_18119_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8q30_18119/04_2024/8q30_18119_updated.pdb" } resolution = 3.22 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= 0.005 sd= 0.050 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 48 5.16 5 C 49176 2.51 5 N 12240 2.21 5 O 16320 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "E PHE 41": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 120": "OE1" <-> "OE2" Residue "F TYR 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 120": "OE1" <-> "OE2" Residue "H GLU 120": "OE1" <-> "OE2" Residue "I GLU 120": "OE1" <-> "OE2" Residue "I TYR 154": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 41": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 120": "OE1" <-> "OE2" Residue "L TYR 154": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 120": "OE1" <-> "OE2" Residue "M TYR 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 120": "OE1" <-> "OE2" Residue "Q PHE 41": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 120": "OE1" <-> "OE2" Residue "U GLU 120": "OE1" <-> "OE2" Residue "U TYR 154": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 39": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 120": "OE1" <-> "OE2" Residue "X TYR 154": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 41": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 120": "OE1" <-> "OE2" Residue "e GLU 120": "OE1" <-> "OE2" Residue "f PHE 41": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 74": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 120": "OE1" <-> "OE2" Residue "j GLU 120": "OE1" <-> "OE2" Residue "l TYR 74": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 120": "OE1" <-> "OE2" Residue "n GLU 120": "OE1" <-> "OE2" Residue "o TYR 74": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p GLU 120": "OE1" <-> "OE2" Residue "p TYR 154": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 120": "OE1" <-> "OE2" Residue "q TYR 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 41": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s TYR 154": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 39": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 41": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u GLU 120": "OE1" <-> "OE2" Residue "x PHE 41": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 74": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x GLU 120": "OE1" <-> "OE2" Residue "y GLU 120": "OE1" <-> "OE2" Residue "y TYR 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z GLU 120": "OE1" <-> "OE2" Residue "1 PHE 41": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 TYR 74": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 GLU 120": "OE1" <-> "OE2" Residue "3 GLU 120": "OE1" <-> "OE2" Residue "3 TYR 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 74": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 GLU 120": "OE1" <-> "OE2" Residue "6 GLU 120": "OE1" <-> "OE2" Residue "7 GLU 120": "OE1" <-> "OE2" Residue "8 GLU 120": "OE1" <-> "OE2" Residue "8 TYR 154": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 TYR 74": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 GLU 120": "OE1" <-> "OE2" Residue "LA TYR 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "LA TYR 154": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "LB TYR 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "LC PHE 41": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "LC TYR 74": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "LD TYR 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "LF PHE 41": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "LF TYR 74": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "LG TYR 154": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "LH TYR 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "LI PHE 39": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "LI TYR 74": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "LI GLU 120": "OE1" <-> "OE2" Time to flip residues: 0.12s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5288/modules/chem_data/mon_lib" Total number of atoms: 77784 Number of models: 1 Model: "" Number of chains: 288 Chain: "A" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "B" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "C" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "D" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "E" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "F" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "G" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "H" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "I" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "J" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "K" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "L" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "M" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "N" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "O" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "P" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "Q" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "R" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "S" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "T" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "U" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "V" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "W" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "X" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "Y" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "Z" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "a" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "b" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "c" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "d" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "e" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "f" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "g" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "h" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "i" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "j" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "k" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "l" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "m" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "n" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "o" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "p" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "q" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "r" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "s" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "t" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "u" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "v" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "w" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "x" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "y" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "z" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "1" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "2" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "3" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "4" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "5" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "6" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "7" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "8" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "9" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "0" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "LA" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "LB" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "LC" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "LD" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "LE" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "LF" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "LG" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "LH" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "LI" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "LJ" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "AA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "BA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "CA" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "DA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "EA" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "FA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "GA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "HA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "IA" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "JA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "KA" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "MA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "NA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "OA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "PA" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "QA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "RA" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "SA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "TA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "UA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "VA" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "WA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "XA" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "YA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "ZA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "aA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "bA" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "cA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "dA" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "eA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "fA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "gA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "hA" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "iA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "jA" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "kA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "lA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "mA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "nA" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "oA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "pA" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "qA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "rA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "sA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "tA" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "uA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "vA" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "wA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "xA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "yA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "zA" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "0A" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "1A" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "2A" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "3A" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "4A" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "5A" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "6A" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "7A" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "8A" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "9A" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "AB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "BB" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "CB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "DB" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "EB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "FB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "GB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "HB" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "IB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "JB" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "KB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "MB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "NB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "OB" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "PB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "QB" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "RB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "SB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "TB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "UB" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "VB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "WB" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "XB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "YB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "ZB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "aB" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "bB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "cB" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "dB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "eB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "fB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "gB" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "hB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "iB" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "jB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "kB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "lB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "mB" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "nB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "oB" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "pB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "qB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "rB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "sB" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "tB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "uB" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "vB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "wB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "xB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "yB" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "zB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "0B" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "1B" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "2B" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "3B" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "4B" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "5B" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "6B" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "7B" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "8B" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "9B" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "AC" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "BC" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "CC" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "DC" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "EC" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "FC" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "GC" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "HC" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "IC" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "JC" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "KC" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "MC" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "NC" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "OC" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "PC" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "QC" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "RC" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "SC" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "TC" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "UC" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "VC" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "WC" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "A" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "B" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "C" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "D" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "E" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "F" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "G" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "H" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "I" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "J" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "K" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "L" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "M" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "N" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "O" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "P" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "Q" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "R" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "S" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "T" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "U" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "V" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "W" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "X" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "Y" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "Z" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "a" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "b" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "c" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "d" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "e" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "f" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "g" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "h" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "i" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "j" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "k" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "l" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "m" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "n" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "o" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "p" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "q" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "r" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "s" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "t" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "u" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "v" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "w" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "x" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "y" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "z" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "1" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "2" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "3" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "4" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "5" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "6" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "7" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "8" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "9" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "0" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "LA" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "LB" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "LC" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "LD" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "LE" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "LF" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "LG" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "LH" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "LI" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "LJ" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Time building chain proxies: 30.25, per 1000 atoms: 0.39 Number of scatterers: 77784 At special positions: 0 Unit cell: (114.123, 112.029, 465.915, 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 48 16.00 O 16320 8.00 N 12240 7.00 C 49176 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 Links applied ?1-3 " NAG0B 2 " - " YZT0B 3 " " NAG1A 2 " - " YZT1A 3 " " NAG4B 2 " - " YZT4B 3 " " NAG5A 2 " - " YZT5A 3 " " NAG6B 2 " - " YZT6B 3 " " NAG7A 2 " - " YZT7A 3 " " NAGAC 2 " - " YZTAC 3 " " NAGBB 2 " - " YZTBB 3 " " NAGCA 2 " - " YZTCA 3 " " NAGCC 2 " - " YZTCC 3 " " NAGDB 2 " - " YZTDB 3 " " NAGEA 2 " - " YZTEA 3 " " NAGGC 2 " - " YZTGC 3 " " NAGHB 2 " - " YZTHB 3 " " NAGIA 2 " - " YZTIA 3 " " NAGIC 2 " - " YZTIC 3 " " NAGJB 2 " - " YZTJB 3 " " NAGKA 2 " - " YZTKA 3 " " NAGNC 2 " - " YZTNC 3 " " NAGOB 2 " - " YZTOB 3 " " NAGPA 2 " - " YZTPA 3 " " NAGPC 2 " - " YZTPC 3 " " NAGQB 2 " - " YZTQB 3 " " NAGRA 2 " - " YZTRA 3 " " NAGTC 2 " - " YZTTC 3 " " NAGUB 2 " - " YZTUB 3 " " NAGVA 2 " - " YZTVA 3 " " NAGVC 2 " - " YZTVC 3 " " NAGWB 2 " - " YZTWB 3 " " NAGXA 2 " - " YZTXA 3 " " NAGaB 2 " - " YZTaB 3 " " NAGbA 2 " - " YZTbA 3 " " NAGcB 2 " - " YZTcB 3 " " NAGdA 2 " - " YZTdA 3 " " NAGgB 2 " - " YZTgB 3 " " NAGhA 2 " - " YZThA 3 " " NAGiB 2 " - " YZTiB 3 " " NAGjA 2 " - " YZTjA 3 " " NAGmB 2 " - " YZTmB 3 " " NAGnA 2 " - " YZTnA 3 " " NAGoB 2 " - " YZToB 3 " " NAGpA 2 " - " YZTpA 3 " " NAGsB 2 " - " YZTsB 3 " " NAGtA 2 " - " YZTtA 3 " " NAGuB 2 " - " YZTuB 3 " " NAGvA 2 " - " YZTvA 3 " " NAGyB 2 " - " YZTyB 3 " " NAGzA 2 " - " YZTzA 3 " BETA1-4 " NAG0A 1 " - " NAG0A 2 " " NAG0B 1 " - " NAG0B 2 " " NAG1A 1 " - " NAG1A 2 " " NAG1B 1 " - " NAG1B 2 " " NAG2A 1 " - " NAG2A 2 " " NAG2B 1 " - " NAG2B 2 " " NAG3A 1 " - " NAG3A 2 " " NAG3B 1 " - " NAG3B 2 " " NAG4A 1 " - " NAG4A 2 " " NAG4B 1 " - " NAG4B 2 " " NAG5A 1 " - " NAG5A 2 " " NAG5B 1 " - " NAG5B 2 " " NAG6A 1 " - " NAG6A 2 " " NAG6B 1 " - " NAG6B 2 " " NAG7A 1 " - " NAG7A 2 " " NAG7B 1 " - " NAG7B 2 " " NAG8A 1 " - " NAG8A 2 " " NAG8B 1 " - " NAG8B 2 " " NAG9A 1 " - " NAG9A 2 " " NAG9B 1 " - " NAG9B 2 " " NAGAA 1 " - " NAGAA 2 " " NAGAB 1 " - " NAGAB 2 " " NAGAC 1 " - " NAGAC 2 " " NAGBA 1 " - " NAGBA 2 " " NAGBB 1 " - " NAGBB 2 " " NAGBC 1 " - " NAGBC 2 " " NAGCA 1 " - " NAGCA 2 " " NAGCB 1 " - " NAGCB 2 " " NAGCC 1 " - " NAGCC 2 " " NAGDA 1 " - " NAGDA 2 " " NAGDB 1 " - " NAGDB 2 " " NAGDC 1 " - " NAGDC 2 " " NAGEA 1 " - " NAGEA 2 " " NAGEB 1 " - " NAGEB 2 " " NAGEC 1 " - " NAGEC 2 " " NAGFA 1 " - " NAGFA 2 " " NAGFB 1 " - " NAGFB 2 " " NAGFC 1 " - " NAGFC 2 " " NAGGA 1 " - " NAGGA 2 " " NAGGB 1 " - " NAGGB 2 " " NAGGC 1 " - " NAGGC 2 " " NAGHA 1 " - " NAGHA 2 " " NAGHB 1 " - " NAGHB 2 " " NAGHC 1 " - " NAGHC 2 " " NAGIA 1 " - " NAGIA 2 " " NAGIB 1 " - " NAGIB 2 " " NAGIC 1 " - " NAGIC 2 " " NAGJA 1 " - " NAGJA 2 " " NAGJB 1 " - " NAGJB 2 " " NAGJC 1 " - " NAGJC 2 " " NAGKA 1 " - " NAGKA 2 " " NAGKB 1 " - " NAGKB 2 " " NAGKC 1 " - " NAGKC 2 " " NAGMA 1 " - " NAGMA 2 " " NAGMB 1 " - " NAGMB 2 " " NAGMC 1 " - " NAGMC 2 " " NAGNA 1 " - " NAGNA 2 " " NAGNB 1 " - " NAGNB 2 " " NAGNC 1 " - " NAGNC 2 " " NAGOA 1 " - " NAGOA 2 " " NAGOB 1 " - " NAGOB 2 " " NAGOC 1 " - " NAGOC 2 " " NAGPA 1 " - " NAGPA 2 " " NAGPB 1 " - " NAGPB 2 " " NAGPC 1 " - " NAGPC 2 " " NAGQA 1 " - " NAGQA 2 " " NAGQB 1 " - " NAGQB 2 " " NAGQC 1 " - " NAGQC 2 " " NAGRA 1 " - " NAGRA 2 " " NAGRB 1 " - " NAGRB 2 " " NAGRC 1 " - " NAGRC 2 " " NAGSA 1 " - " NAGSA 2 " " NAGSB 1 " - " NAGSB 2 " " NAGSC 1 " - " NAGSC 2 " " NAGTA 1 " - " NAGTA 2 " " NAGTB 1 " - " NAGTB 2 " " NAGTC 1 " - " NAGTC 2 " " NAGUA 1 " - " NAGUA 2 " " NAGUB 1 " - " NAGUB 2 " " NAGUC 1 " - " NAGUC 2 " " NAGVA 1 " - " NAGVA 2 " " NAGVB 1 " - " NAGVB 2 " " NAGVC 1 " - " NAGVC 2 " " NAGWA 1 " - " NAGWA 2 " " NAGWB 1 " - " NAGWB 2 " " NAGWC 1 " - " NAGWC 2 " " NAGXA 1 " - " NAGXA 2 " " NAGXB 1 " - " NAGXB 2 " " NAGYA 1 " - " NAGYA 2 " " NAGYB 1 " - " NAGYB 2 " " NAGZA 1 " - " NAGZA 2 " " NAGZB 1 " - " NAGZB 2 " " NAGaA 1 " - " NAGaA 2 " " NAGaB 1 " - " NAGaB 2 " " NAGbA 1 " - " NAGbA 2 " " NAGbB 1 " - " NAGbB 2 " " NAGcA 1 " - " NAGcA 2 " " NAGcB 1 " - " NAGcB 2 " " NAGdA 1 " - " NAGdA 2 " " NAGdB 1 " - " NAGdB 2 " " NAGeA 1 " - " NAGeA 2 " " NAGeB 1 " - " NAGeB 2 " " NAGfA 1 " - " NAGfA 2 " " NAGfB 1 " - " NAGfB 2 " " NAGgA 1 " - " NAGgA 2 " " NAGgB 1 " - " NAGgB 2 " " NAGhA 1 " - " NAGhA 2 " " NAGhB 1 " - " NAGhB 2 " " NAGiA 1 " - " NAGiA 2 " " NAGiB 1 " - " NAGiB 2 " " NAGjA 1 " - " NAGjA 2 " " NAGjB 1 " - " NAGjB 2 " " NAGkA 1 " - " NAGkA 2 " " NAGkB 1 " - " NAGkB 2 " " NAGlA 1 " - " NAGlA 2 " " NAGlB 1 " - " NAGlB 2 " " NAGmA 1 " - " NAGmA 2 " " NAGmB 1 " - " NAGmB 2 " " NAGnA 1 " - " NAGnA 2 " " NAGnB 1 " - " NAGnB 2 " " NAGoA 1 " - " NAGoA 2 " " NAGoB 1 " - " NAGoB 2 " " NAGpA 1 " - " NAGpA 2 " " NAGpB 1 " - " NAGpB 2 " " NAGqA 1 " - " NAGqA 2 " " NAGqB 1 " - " NAGqB 2 " " NAGrA 1 " - " NAGrA 2 " " NAGrB 1 " - " NAGrB 2 " " NAGsA 1 " - " NAGsA 2 " " NAGsB 1 " - " NAGsB 2 " " NAGtA 1 " - " NAGtA 2 " " NAGtB 1 " - " NAGtB 2 " " NAGuA 1 " - " NAGuA 2 " " NAGuB 1 " - " NAGuB 2 " " NAGvA 1 " - " NAGvA 2 " " NAGvB 1 " - " NAGvB 2 " " NAGwA 1 " - " NAGwA 2 " " NAGwB 1 " - " NAGwB 2 " " NAGxA 1 " - " NAGxA 2 " " NAGxB 1 " - " NAGxB 2 " " NAGyA 1 " - " NAGyA 2 " " NAGyB 1 " - " NAGyB 2 " " NAGzA 1 " - " NAGzA 2 " " NAGzB 1 " - " NAGzB 2 " NAG-ASN " NAG 0 202 " - " ASN 0 103 " " NAG 1 202 " - " ASN 1 103 " " NAG 2 202 " - " ASN 2 103 " " NAG 3 400 " - " ASN 3 103 " " NAG 4 202 " - " ASN 4 103 " " NAG 5 202 " - " ASN 5 103 " " NAG 6 400 " - " ASN 6 103 " " NAG 7 202 " - " ASN 7 103 " " NAG 8 202 " - " ASN 8 103 " " NAG 9 400 " - " ASN 9 103 " " NAG A 400 " - " ASN A 103 " " NAG B 202 " - " ASN B 103 " " NAG C 202 " - " ASN C 103 " " NAG D 400 " - " ASN D 103 " " NAG E 202 " - " ASN E 103 " " NAG F 202 " - " ASN F 103 " " NAG G 400 " - " ASN G 103 " " NAG H 202 " - " ASN H 103 " " NAG I 202 " - " ASN I 103 " " NAG J 400 " - " ASN J 103 " " NAG K 202 " - " ASN K 103 " " NAG L 202 " - " ASN L 103 " " NAG M 400 " - " ASN M 103 " " NAG N 202 " - " ASN N 103 " " NAG O 202 " - " ASN O 103 " " NAG P 400 " - " ASN P 103 " " NAG Q 202 " - " ASN Q 103 " " NAG R 202 " - " ASN R 103 " " NAG S 400 " - " ASN S 103 " " NAG T 202 " - " ASN T 103 " " NAG U 202 " - " ASN U 103 " " NAG V 400 " - " ASN V 103 " " NAG W 202 " - " ASN W 103 " " NAG X 202 " - " ASN X 103 " " NAG Y 400 " - " ASN Y 103 " " NAG Z 202 " - " ASN Z 103 " " NAG a 202 " - " ASN a 103 " " NAG b 400 " - " ASN b 103 " " NAG c 202 " - " ASN c 103 " " NAG d 202 " - " ASN d 103 " " NAG e 400 " - " ASN e 103 " " NAG f 202 " - " ASN f 103 " " NAG g 202 " - " ASN g 103 " " NAG h 400 " - " ASN h 103 " " NAG i 202 " - " ASN i 103 " " NAG j 202 " - " ASN j 103 " " NAG k 400 " - " ASN k 103 " " NAG l 202 " - " ASN l 103 " " NAG m 202 " - " ASN m 103 " " NAG n 400 " - " ASN n 103 " " NAG o 202 " - " ASN o 103 " " NAG p 202 " - " ASN p 103 " " NAG q 400 " - " ASN q 103 " " NAG r 202 " - " ASN r 103 " " NAG s 202 " - " ASN s 103 " " NAG t 400 " - " ASN t 103 " " NAG u 202 " - " ASN u 103 " " NAG v 202 " - " ASN v 103 " " NAG w 400 " - " ASN w 103 " " NAG x 202 " - " ASN x 103 " " NAG y 202 " - " ASN y 103 " " NAG z 400 " - " ASN z 103 " " NAG0A 1 " - " ASN Z 75 " " NAG0B 1 " - " ASN 5 63 " " NAG1A 1 " - " ASN a 63 " " NAG1B 1 " - " ASN 5 75 " " NAG2A 1 " - " ASN a 75 " " NAG2B 1 " - " ASN 6 63 " " NAG3A 1 " - " ASN b 63 " " NAG3B 1 " - " ASN 6 75 " " NAG4A 1 " - " ASN b 75 " " NAG4B 1 " - " ASN 7 63 " " NAG5A 1 " - " ASN c 63 " " NAG5B 1 " - " ASN 7 75 " " NAG6A 1 " - " ASN c 75 " " NAG6B 1 " - " ASN 8 63 " " NAG7A 1 " - " ASN d 63 " " NAG7B 1 " - " ASN 8 75 " " NAG8A 1 " - " ASN d 75 " " NAG8B 1 " - " ASN 9 63 " " NAG9A 1 " - " ASN e 63 " " NAG9B 1 " - " ASN 9 75 " " NAGAA 1 " - " ASN A 63 " " NAGAB 1 " - " ASN e 75 " " NAGAC 1 " - " ASN 0 63 " " NAGBA 1 " - " ASN A 75 " " NAGBB 1 " - " ASN f 63 " " NAGBC 1 " - " ASN 0 75 " " NAGCA 1 " - " ASN B 63 " " NAGCB 1 " - " ASN f 75 " " NAGCC 1 " - " ASNLA 63 " " NAGDA 1 " - " ASN B 75 " " NAGDB 1 " - " ASN g 63 " " NAGDC 1 " - " ASNLA 75 " " NAGEA 1 " - " ASN C 63 " " NAGEB 1 " - " ASN g 75 " " NAGEC 1 " - " ASNLB 63 " " NAGFA 1 " - " ASN C 75 " " NAGFB 1 " - " ASN h 63 " " NAGFC 1 " - " ASNLB 75 " " NAGGA 1 " - " ASN D 63 " " NAGGB 1 " - " ASN h 75 " " NAGGC 1 " - " ASNLC 63 " " NAGHA 1 " - " ASN D 75 " " NAGHB 1 " - " ASN i 63 " " NAGHC 1 " - " ASNLC 75 " " NAGIA 1 " - " ASN E 63 " " NAGIB 1 " - " ASN i 75 " " NAGIC 1 " - " ASNLD 63 " " NAGJA 1 " - " ASN E 75 " " NAGJB 1 " - " ASN j 63 " " NAGJC 1 " - " ASNLD 75 " " NAGKA 1 " - " ASN F 63 " " NAGKB 1 " - " ASN j 75 " " NAGKC 1 " - " ASNLE 63 " " NAGLA 202 " - " ASNLA 103 " " NAGLB 400 " - " ASNLB 103 " " NAGLC 202 " - " ASNLC 103 " " NAGLD 202 " - " ASNLD 103 " " NAGLE 400 " - " ASNLE 103 " " NAGLF 202 " - " ASNLF 103 " " NAGLG 202 " - " ASNLG 103 " " NAGLH 400 " - " ASNLH 103 " " NAGLI 202 " - " ASNLI 103 " " NAGLJ 202 " - " ASNLJ 103 " " NAGMA 1 " - " ASN F 75 " " NAGMB 1 " - " ASN k 63 " " NAGMC 1 " - " ASNLE 75 " " NAGNA 1 " - " ASN G 63 " " NAGNB 1 " - " ASN k 75 " " NAGNC 1 " - " ASNLF 63 " " NAGOA 1 " - " ASN G 75 " " NAGOB 1 " - " ASN l 63 " " NAGOC 1 " - " ASNLF 75 " " NAGPA 1 " - " ASN H 63 " " NAGPB 1 " - " ASN l 75 " " NAGPC 1 " - " ASNLG 63 " " NAGQA 1 " - " ASN H 75 " " NAGQB 1 " - " ASN m 63 " " NAGQC 1 " - " ASNLG 75 " " NAGRA 1 " - " ASN I 63 " " NAGRB 1 " - " ASN m 75 " " NAGRC 1 " - " ASNLH 63 " " NAGSA 1 " - " ASN I 75 " " NAGSB 1 " - " ASN n 63 " " NAGSC 1 " - " ASNLH 75 " " NAGTA 1 " - " ASN J 63 " " NAGTB 1 " - " ASN n 75 " " NAGTC 1 " - " ASNLI 63 " " NAGUA 1 " - " ASN J 75 " " NAGUB 1 " - " ASN o 63 " " NAGUC 1 " - " ASNLI 75 " " NAGVA 1 " - " ASN K 63 " " NAGVB 1 " - " ASN o 75 " " NAGVC 1 " - " ASNLJ 63 " " NAGWA 1 " - " ASN K 75 " " NAGWB 1 " - " ASN p 63 " " NAGWC 1 " - " ASNLJ 75 " " NAGXA 1 " - " ASN L 63 " " NAGXB 1 " - " ASN p 75 " " NAGYA 1 " - " ASN L 75 " " NAGYB 1 " - " ASN q 63 " " NAGZA 1 " - " ASN M 63 " " NAGZB 1 " - " ASN q 75 " " NAGaA 1 " - " ASN M 75 " " NAGaB 1 " - " ASN r 63 " " NAGbA 1 " - " ASN N 63 " " NAGbB 1 " - " ASN r 75 " " NAGcA 1 " - " ASN N 75 " " NAGcB 1 " - " ASN s 63 " " NAGdA 1 " - " ASN O 63 " " NAGdB 1 " - " ASN s 75 " " NAGeA 1 " - " ASN O 75 " " NAGeB 1 " - " ASN t 63 " " NAGfA 1 " - " ASN P 63 " " NAGfB 1 " - " ASN t 75 " " NAGgA 1 " - " ASN P 75 " " NAGgB 1 " - " ASN u 63 " " NAGhA 1 " - " ASN Q 63 " " NAGhB 1 " - " ASN u 75 " " NAGiA 1 " - " ASN Q 75 " " NAGiB 1 " - " ASN v 63 " " NAGjA 1 " - " ASN R 63 " " NAGjB 1 " - " ASN v 75 " " NAGkA 1 " - " ASN R 75 " " NAGkB 1 " - " ASN w 63 " " NAGlA 1 " - " ASN S 63 " " NAGlB 1 " - " ASN w 75 " " NAGmA 1 " - " ASN S 75 " " NAGmB 1 " - " ASN x 63 " " NAGnA 1 " - " ASN T 63 " " NAGnB 1 " - " ASN x 75 " " NAGoA 1 " - " ASN T 75 " " NAGoB 1 " - " ASN y 63 " " NAGpA 1 " - " ASN U 63 " " NAGpB 1 " - " ASN y 75 " " NAGqA 1 " - " ASN U 75 " " NAGqB 1 " - " ASN z 63 " " NAGrA 1 " - " ASN V 63 " " NAGrB 1 " - " ASN z 75 " " NAGsA 1 " - " ASN V 75 " " NAGsB 1 " - " ASN 1 63 " " NAGtA 1 " - " ASN W 63 " " NAGtB 1 " - " ASN 1 75 " " NAGuA 1 " - " ASN W 75 " " NAGuB 1 " - " ASN 2 63 " " NAGvA 1 " - " ASN X 63 " " NAGvB 1 " - " ASN 2 75 " " NAGwA 1 " - " ASN X 75 " " NAGwB 1 " - " ASN 3 63 " " NAGxA 1 " - " ASN Y 63 " " NAGxB 1 " - " ASN 3 75 " " NAGyA 1 " - " ASN Y 75 " " NAGyB 1 " - " ASN 4 63 " " NAGzA 1 " - " ASN Z 63 " " NAGzB 1 " - " ASN 4 75 " Time building additional restraints: 29.64 Conformation dependent library (CDL) restraints added in 10.8 seconds 20016 Ramachandran restraints generated. 10008 Oldfield, 0 Emsley, 10008 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 17856 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 96 helices and 72 sheets defined 23.6% alpha, 36.3% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 10.74 Creating SS restraints... Processing helix chain 'A' and resid 17 through 42 Processing helix chain 'A' and resid 44 through 51 removed outlier: 4.167A pdb=" N SER A 48 " --> pdb=" O ILE A 44 " (cutoff:3.500A) removed outlier: 4.498A pdb=" N ASN A 49 " --> pdb=" O PRO A 45 " (cutoff:3.500A) removed outlier: 4.423A pdb=" N GLN A 50 " --> pdb=" O GLY A 46 " (cutoff:3.500A) removed outlier: 4.763A pdb=" N GLY A 51 " --> pdb=" O ILE A 47 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 44 through 51' Processing helix chain 'B' and resid 17 through 51 removed outlier: 3.559A pdb=" N PHE B 41 " --> pdb=" O VAL B 37 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N ILE B 44 " --> pdb=" O ALA B 40 " (cutoff:3.500A) Proline residue: B 45 - end of helix removed outlier: 4.073A pdb=" N ASN B 49 " --> pdb=" O PRO B 45 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N GLN B 50 " --> pdb=" O GLY B 46 " (cutoff:3.500A) removed outlier: 4.816A pdb=" N GLY B 51 " --> pdb=" O ILE B 47 " (cutoff:3.500A) Processing helix chain 'C' and resid 17 through 47 removed outlier: 3.772A pdb=" N ILE C 44 " --> pdb=" O ALA C 40 " (cutoff:3.500A) Proline residue: C 45 - end of helix Processing helix chain 'D' and resid 17 through 42 Processing helix chain 'D' and resid 44 through 51 removed outlier: 4.162A pdb=" N SER D 48 " --> pdb=" O ILE D 44 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N ASN D 49 " --> pdb=" O PRO D 45 " (cutoff:3.500A) removed outlier: 4.419A pdb=" N GLN D 50 " --> pdb=" O GLY D 46 " (cutoff:3.500A) removed outlier: 4.724A pdb=" N GLY D 51 " --> pdb=" O ILE D 47 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 44 through 51' Processing helix chain 'E' and resid 17 through 51 removed outlier: 3.568A pdb=" N PHE E 41 " --> pdb=" O VAL E 37 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N ILE E 44 " --> pdb=" O ALA E 40 " (cutoff:3.500A) Proline residue: E 45 - end of helix removed outlier: 4.087A pdb=" N ASN E 49 " --> pdb=" O PRO E 45 " (cutoff:3.500A) removed outlier: 4.435A pdb=" N GLN E 50 " --> pdb=" O GLY E 46 " (cutoff:3.500A) removed outlier: 4.809A pdb=" N GLY E 51 " --> pdb=" O ILE E 47 " (cutoff:3.500A) Processing helix chain 'F' and resid 17 through 47 removed outlier: 3.799A pdb=" N ILE F 44 " --> pdb=" O ALA F 40 " (cutoff:3.500A) Proline residue: F 45 - end of helix Processing helix chain 'G' and resid 17 through 42 Processing helix chain 'G' and resid 44 through 51 removed outlier: 4.160A pdb=" N SER G 48 " --> pdb=" O ILE G 44 " (cutoff:3.500A) removed outlier: 4.430A pdb=" N ASN G 49 " --> pdb=" O PRO G 45 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N GLN G 50 " --> pdb=" O GLY G 46 " (cutoff:3.500A) removed outlier: 4.703A pdb=" N GLY G 51 " --> pdb=" O ILE G 47 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 44 through 51' Processing helix chain 'H' and resid 17 through 51 removed outlier: 3.556A pdb=" N PHE H 41 " --> pdb=" O VAL H 37 " (cutoff:3.500A) removed outlier: 4.190A pdb=" N ILE H 44 " --> pdb=" O ALA H 40 " (cutoff:3.500A) Proline residue: H 45 - end of helix removed outlier: 4.046A pdb=" N ASN H 49 " --> pdb=" O PRO H 45 " (cutoff:3.500A) removed outlier: 4.437A pdb=" N GLN H 50 " --> pdb=" O GLY H 46 " (cutoff:3.500A) removed outlier: 4.797A pdb=" N GLY H 51 " --> pdb=" O ILE H 47 " (cutoff:3.500A) Processing helix chain 'I' and resid 17 through 47 removed outlier: 3.814A pdb=" N ILE I 44 " --> pdb=" O ALA I 40 " (cutoff:3.500A) Proline residue: I 45 - end of helix Processing helix chain 'J' and resid 17 through 42 Processing helix chain 'J' and resid 44 through 51 removed outlier: 4.118A pdb=" N SER J 48 " --> pdb=" O ILE J 44 " (cutoff:3.500A) removed outlier: 4.300A pdb=" N ASN J 49 " --> pdb=" O PRO J 45 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N GLN J 50 " --> pdb=" O GLY J 46 " (cutoff:3.500A) removed outlier: 4.771A pdb=" N GLY J 51 " --> pdb=" O ILE J 47 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 44 through 51' Processing helix chain 'K' and resid 17 through 51 removed outlier: 3.549A pdb=" N PHE K 41 " --> pdb=" O VAL K 37 " (cutoff:3.500A) removed outlier: 4.212A pdb=" N ILE K 44 " --> pdb=" O ALA K 40 " (cutoff:3.500A) Proline residue: K 45 - end of helix removed outlier: 4.055A pdb=" N ASN K 49 " --> pdb=" O PRO K 45 " (cutoff:3.500A) removed outlier: 4.435A pdb=" N GLN K 50 " --> pdb=" O GLY K 46 " (cutoff:3.500A) removed outlier: 4.825A pdb=" N GLY K 51 " --> pdb=" O ILE K 47 " (cutoff:3.500A) Processing helix chain 'L' and resid 17 through 47 removed outlier: 3.796A pdb=" N ILE L 44 " --> pdb=" O ALA L 40 " (cutoff:3.500A) Proline residue: L 45 - end of helix Processing helix chain 'M' and resid 17 through 42 Processing helix chain 'M' and resid 44 through 51 removed outlier: 4.134A pdb=" N SER M 48 " --> pdb=" O ILE M 44 " (cutoff:3.500A) removed outlier: 4.418A pdb=" N ASN M 49 " --> pdb=" O PRO M 45 " (cutoff:3.500A) removed outlier: 4.438A pdb=" N GLN M 50 " --> pdb=" O GLY M 46 " (cutoff:3.500A) removed outlier: 4.809A pdb=" N GLY M 51 " --> pdb=" O ILE M 47 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 44 through 51' Processing helix chain 'N' and resid 17 through 51 removed outlier: 3.552A pdb=" N PHE N 41 " --> pdb=" O VAL N 37 " (cutoff:3.500A) removed outlier: 4.299A pdb=" N ILE N 44 " --> pdb=" O ALA N 40 " (cutoff:3.500A) Proline residue: N 45 - end of helix removed outlier: 4.002A pdb=" N ASN N 49 " --> pdb=" O PRO N 45 " (cutoff:3.500A) removed outlier: 4.468A pdb=" N GLN N 50 " --> pdb=" O GLY N 46 " (cutoff:3.500A) removed outlier: 4.808A pdb=" N GLY N 51 " --> pdb=" O ILE N 47 " (cutoff:3.500A) Processing helix chain 'O' and resid 17 through 47 removed outlier: 3.789A pdb=" N ILE O 44 " --> pdb=" O ALA O 40 " (cutoff:3.500A) Proline residue: O 45 - end of helix Processing helix chain 'P' and resid 17 through 42 Processing helix chain 'P' and resid 44 through 51 removed outlier: 4.126A pdb=" N SER P 48 " --> pdb=" O ILE P 44 " (cutoff:3.500A) removed outlier: 4.365A pdb=" N ASN P 49 " --> pdb=" O PRO P 45 " (cutoff:3.500A) removed outlier: 4.391A pdb=" N GLN P 50 " --> pdb=" O GLY P 46 " (cutoff:3.500A) removed outlier: 4.706A pdb=" N GLY P 51 " --> pdb=" O ILE P 47 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 44 through 51' Processing helix chain 'Q' and resid 17 through 51 removed outlier: 3.573A pdb=" N PHE Q 41 " --> pdb=" O VAL Q 37 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N ILE Q 44 " --> pdb=" O ALA Q 40 " (cutoff:3.500A) Proline residue: Q 45 - end of helix removed outlier: 4.075A pdb=" N ASN Q 49 " --> pdb=" O PRO Q 45 " (cutoff:3.500A) removed outlier: 4.440A pdb=" N GLN Q 50 " --> pdb=" O GLY Q 46 " (cutoff:3.500A) removed outlier: 4.802A pdb=" N GLY Q 51 " --> pdb=" O ILE Q 47 " (cutoff:3.500A) Processing helix chain 'R' and resid 17 through 47 removed outlier: 3.823A pdb=" N ILE R 44 " --> pdb=" O ALA R 40 " (cutoff:3.500A) Proline residue: R 45 - end of helix Processing helix chain 'S' and resid 17 through 42 Processing helix chain 'S' and resid 44 through 51 removed outlier: 4.125A pdb=" N SER S 48 " --> pdb=" O ILE S 44 " (cutoff:3.500A) removed outlier: 4.400A pdb=" N ASN S 49 " --> pdb=" O PRO S 45 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N GLN S 50 " --> pdb=" O GLY S 46 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N GLY S 51 " --> pdb=" O ILE S 47 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 44 through 51' Processing helix chain 'T' and resid 17 through 51 removed outlier: 3.551A pdb=" N PHE T 41 " --> pdb=" O VAL T 37 " (cutoff:3.500A) removed outlier: 4.208A pdb=" N ILE T 44 " --> pdb=" O ALA T 40 " (cutoff:3.500A) Proline residue: T 45 - end of helix removed outlier: 4.058A pdb=" N ASN T 49 " --> pdb=" O PRO T 45 " (cutoff:3.500A) removed outlier: 4.441A pdb=" N GLN T 50 " --> pdb=" O GLY T 46 " (cutoff:3.500A) removed outlier: 4.828A pdb=" N GLY T 51 " --> pdb=" O ILE T 47 " (cutoff:3.500A) Processing helix chain 'U' and resid 17 through 47 removed outlier: 3.816A pdb=" N ILE U 44 " --> pdb=" O ALA U 40 " (cutoff:3.500A) Proline residue: U 45 - end of helix Processing helix chain 'V' and resid 17 through 42 Processing helix chain 'V' and resid 44 through 51 removed outlier: 4.155A pdb=" N SER V 48 " --> pdb=" O ILE V 44 " (cutoff:3.500A) removed outlier: 4.459A pdb=" N ASN V 49 " --> pdb=" O PRO V 45 " (cutoff:3.500A) removed outlier: 4.443A pdb=" N GLN V 50 " --> pdb=" O GLY V 46 " (cutoff:3.500A) removed outlier: 4.758A pdb=" N GLY V 51 " --> pdb=" O ILE V 47 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 44 through 51' Processing helix chain 'W' and resid 17 through 51 removed outlier: 3.550A pdb=" N PHE W 41 " --> pdb=" O VAL W 37 " (cutoff:3.500A) removed outlier: 4.220A pdb=" N ILE W 44 " --> pdb=" O ALA W 40 " (cutoff:3.500A) Proline residue: W 45 - end of helix removed outlier: 4.059A pdb=" N ASN W 49 " --> pdb=" O PRO W 45 " (cutoff:3.500A) removed outlier: 4.433A pdb=" N GLN W 50 " --> pdb=" O GLY W 46 " (cutoff:3.500A) removed outlier: 4.817A pdb=" N GLY W 51 " --> pdb=" O ILE W 47 " (cutoff:3.500A) Processing helix chain 'X' and resid 17 through 47 removed outlier: 3.801A pdb=" N ILE X 44 " --> pdb=" O ALA X 40 " (cutoff:3.500A) Proline residue: X 45 - end of helix Processing helix chain 'Y' and resid 17 through 42 Processing helix chain 'Y' and resid 44 through 51 removed outlier: 4.145A pdb=" N SER Y 48 " --> pdb=" O ILE Y 44 " (cutoff:3.500A) removed outlier: 4.448A pdb=" N ASN Y 49 " --> pdb=" O PRO Y 45 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N GLN Y 50 " --> pdb=" O GLY Y 46 " (cutoff:3.500A) removed outlier: 4.745A pdb=" N GLY Y 51 " --> pdb=" O ILE Y 47 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 44 through 51' Processing helix chain 'Z' and resid 17 through 51 removed outlier: 3.551A pdb=" N PHE Z 41 " --> pdb=" O VAL Z 37 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE Z 44 " --> pdb=" O ALA Z 40 " (cutoff:3.500A) Proline residue: Z 45 - end of helix removed outlier: 3.977A pdb=" N ASN Z 49 " --> pdb=" O PRO Z 45 " (cutoff:3.500A) removed outlier: 4.484A pdb=" N GLN Z 50 " --> pdb=" O GLY Z 46 " (cutoff:3.500A) removed outlier: 4.812A pdb=" N GLY Z 51 " --> pdb=" O ILE Z 47 " (cutoff:3.500A) Processing helix chain 'a' and resid 17 through 47 removed outlier: 3.792A pdb=" N ILE a 44 " --> pdb=" O ALA a 40 " (cutoff:3.500A) Proline residue: a 45 - end of helix Processing helix chain 'b' and resid 17 through 42 Processing helix chain 'b' and resid 44 through 51 removed outlier: 4.130A pdb=" N SER b 48 " --> pdb=" O ILE b 44 " (cutoff:3.500A) removed outlier: 4.415A pdb=" N ASN b 49 " --> pdb=" O PRO b 45 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N GLN b 50 " --> pdb=" O GLY b 46 " (cutoff:3.500A) removed outlier: 4.783A pdb=" N GLY b 51 " --> pdb=" O ILE b 47 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 44 through 51' Processing helix chain 'c' and resid 17 through 51 removed outlier: 3.547A pdb=" N PHE c 41 " --> pdb=" O VAL c 37 " (cutoff:3.500A) removed outlier: 4.282A pdb=" N ILE c 44 " --> pdb=" O ALA c 40 " (cutoff:3.500A) Proline residue: c 45 - end of helix removed outlier: 3.994A pdb=" N ASN c 49 " --> pdb=" O PRO c 45 " (cutoff:3.500A) removed outlier: 4.469A pdb=" N GLN c 50 " --> pdb=" O GLY c 46 " (cutoff:3.500A) removed outlier: 4.804A pdb=" N GLY c 51 " --> pdb=" O ILE c 47 " (cutoff:3.500A) Processing helix chain 'd' and resid 17 through 47 removed outlier: 3.791A pdb=" N ILE d 44 " --> pdb=" O ALA d 40 " (cutoff:3.500A) Proline residue: d 45 - end of helix Processing helix chain 'e' and resid 17 through 42 Processing helix chain 'e' and resid 44 through 51 removed outlier: 4.154A pdb=" N SER e 48 " --> pdb=" O ILE e 44 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N ASN e 49 " --> pdb=" O PRO e 45 " (cutoff:3.500A) removed outlier: 4.418A pdb=" N GLN e 50 " --> pdb=" O GLY e 46 " (cutoff:3.500A) removed outlier: 4.770A pdb=" N GLY e 51 " --> pdb=" O ILE e 47 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 44 through 51' Processing helix chain 'f' and resid 17 through 51 removed outlier: 3.546A pdb=" N PHE f 41 " --> pdb=" O VAL f 37 " (cutoff:3.500A) removed outlier: 4.221A pdb=" N ILE f 44 " --> pdb=" O ALA f 40 " (cutoff:3.500A) Proline residue: f 45 - end of helix removed outlier: 4.054A pdb=" N ASN f 49 " --> pdb=" O PRO f 45 " (cutoff:3.500A) removed outlier: 4.433A pdb=" N GLN f 50 " --> pdb=" O GLY f 46 " (cutoff:3.500A) removed outlier: 4.814A pdb=" N GLY f 51 " --> pdb=" O ILE f 47 " (cutoff:3.500A) Processing helix chain 'g' and resid 17 through 47 removed outlier: 3.735A pdb=" N ILE g 44 " --> pdb=" O ALA g 40 " (cutoff:3.500A) Proline residue: g 45 - end of helix Processing helix chain 'h' and resid 17 through 42 Processing helix chain 'h' and resid 44 through 51 removed outlier: 4.143A pdb=" N SER h 48 " --> pdb=" O ILE h 44 " (cutoff:3.500A) removed outlier: 4.423A pdb=" N ASN h 49 " --> pdb=" O PRO h 45 " (cutoff:3.500A) removed outlier: 4.420A pdb=" N GLN h 50 " --> pdb=" O GLY h 46 " (cutoff:3.500A) removed outlier: 4.782A pdb=" N GLY h 51 " --> pdb=" O ILE h 47 " (cutoff:3.500A) No H-bonds generated for 'chain 'h' and resid 44 through 51' Processing helix chain 'i' and resid 17 through 51 removed outlier: 3.552A pdb=" N PHE i 41 " --> pdb=" O VAL i 37 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILE i 44 " --> pdb=" O ALA i 40 " (cutoff:3.500A) Proline residue: i 45 - end of helix removed outlier: 4.094A pdb=" N ASN i 49 " --> pdb=" O PRO i 45 " (cutoff:3.500A) removed outlier: 4.442A pdb=" N GLN i 50 " --> pdb=" O GLY i 46 " (cutoff:3.500A) removed outlier: 4.819A pdb=" N GLY i 51 " --> pdb=" O ILE i 47 " (cutoff:3.500A) Processing helix chain 'j' and resid 17 through 47 removed outlier: 3.795A pdb=" N ILE j 44 " --> pdb=" O ALA j 40 " (cutoff:3.500A) Proline residue: j 45 - end of helix Processing helix chain 'k' and resid 17 through 42 Processing helix chain 'k' and resid 44 through 51 removed outlier: 4.120A pdb=" N SER k 48 " --> pdb=" O ILE k 44 " (cutoff:3.500A) removed outlier: 4.334A pdb=" N ASN k 49 " --> pdb=" O PRO k 45 " (cutoff:3.500A) removed outlier: 4.376A pdb=" N GLN k 50 " --> pdb=" O GLY k 46 " (cutoff:3.500A) removed outlier: 4.774A pdb=" N GLY k 51 " --> pdb=" O ILE k 47 " (cutoff:3.500A) No H-bonds generated for 'chain 'k' and resid 44 through 51' Processing helix chain 'l' and resid 17 through 51 removed outlier: 3.552A pdb=" N PHE l 41 " --> pdb=" O VAL l 37 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N ILE l 44 " --> pdb=" O ALA l 40 " (cutoff:3.500A) Proline residue: l 45 - end of helix removed outlier: 4.051A pdb=" N ASN l 49 " --> pdb=" O PRO l 45 " (cutoff:3.500A) removed outlier: 4.437A pdb=" N GLN l 50 " --> pdb=" O GLY l 46 " (cutoff:3.500A) removed outlier: 4.806A pdb=" N GLY l 51 " --> pdb=" O ILE l 47 " (cutoff:3.500A) Processing helix chain 'm' and resid 17 through 47 removed outlier: 3.814A pdb=" N ILE m 44 " --> pdb=" O ALA m 40 " (cutoff:3.500A) Proline residue: m 45 - end of helix Processing helix chain 'n' and resid 17 through 42 Processing helix chain 'n' and resid 44 through 51 removed outlier: 4.107A pdb=" N SER n 48 " --> pdb=" O ILE n 44 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N ASN n 49 " --> pdb=" O PRO n 45 " (cutoff:3.500A) removed outlier: 4.374A pdb=" N GLN n 50 " --> pdb=" O GLY n 46 " (cutoff:3.500A) removed outlier: 4.747A pdb=" N GLY n 51 " --> pdb=" O ILE n 47 " (cutoff:3.500A) No H-bonds generated for 'chain 'n' and resid 44 through 51' Processing helix chain 'o' and resid 17 through 51 removed outlier: 3.548A pdb=" N PHE o 41 " --> pdb=" O VAL o 37 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ILE o 44 " --> pdb=" O ALA o 40 " (cutoff:3.500A) Proline residue: o 45 - end of helix removed outlier: 4.054A pdb=" N ASN o 49 " --> pdb=" O PRO o 45 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N GLN o 50 " --> pdb=" O GLY o 46 " (cutoff:3.500A) removed outlier: 4.816A pdb=" N GLY o 51 " --> pdb=" O ILE o 47 " (cutoff:3.500A) Processing helix chain 'p' and resid 17 through 47 removed outlier: 3.804A pdb=" N ILE p 44 " --> pdb=" O ALA p 40 " (cutoff:3.500A) Proline residue: p 45 - end of helix Processing helix chain 'q' and resid 17 through 42 Processing helix chain 'q' and resid 44 through 51 removed outlier: 4.160A pdb=" N SER q 48 " --> pdb=" O ILE q 44 " (cutoff:3.500A) removed outlier: 4.477A pdb=" N ASN q 49 " --> pdb=" O PRO q 45 " (cutoff:3.500A) removed outlier: 4.437A pdb=" N GLN q 50 " --> pdb=" O GLY q 46 " (cutoff:3.500A) removed outlier: 4.761A pdb=" N GLY q 51 " --> pdb=" O ILE q 47 " (cutoff:3.500A) No H-bonds generated for 'chain 'q' and resid 44 through 51' Processing helix chain 'r' and resid 17 through 51 removed outlier: 3.557A pdb=" N PHE r 41 " --> pdb=" O VAL r 37 " (cutoff:3.500A) removed outlier: 4.195A pdb=" N ILE r 44 " --> pdb=" O ALA r 40 " (cutoff:3.500A) Proline residue: r 45 - end of helix removed outlier: 4.080A pdb=" N ASN r 49 " --> pdb=" O PRO r 45 " (cutoff:3.500A) removed outlier: 4.437A pdb=" N GLN r 50 " --> pdb=" O GLY r 46 " (cutoff:3.500A) removed outlier: 4.814A pdb=" N GLY r 51 " --> pdb=" O ILE r 47 " (cutoff:3.500A) Processing helix chain 's' and resid 17 through 47 removed outlier: 3.809A pdb=" N ILE s 44 " --> pdb=" O ALA s 40 " (cutoff:3.500A) Proline residue: s 45 - end of helix Processing helix chain 't' and resid 17 through 42 Processing helix chain 't' and resid 44 through 51 removed outlier: 4.136A pdb=" N SER t 48 " --> pdb=" O ILE t 44 " (cutoff:3.500A) removed outlier: 4.418A pdb=" N ASN t 49 " --> pdb=" O PRO t 45 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N GLN t 50 " --> pdb=" O GLY t 46 " (cutoff:3.500A) removed outlier: 4.672A pdb=" N GLY t 51 " --> pdb=" O ILE t 47 " (cutoff:3.500A) No H-bonds generated for 'chain 't' and resid 44 through 51' Processing helix chain 'u' and resid 17 through 51 removed outlier: 3.548A pdb=" N PHE u 41 " --> pdb=" O VAL u 37 " (cutoff:3.500A) removed outlier: 4.344A pdb=" N ILE u 44 " --> pdb=" O ALA u 40 " (cutoff:3.500A) Proline residue: u 45 - end of helix removed outlier: 3.928A pdb=" N ASN u 49 " --> pdb=" O PRO u 45 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N GLN u 50 " --> pdb=" O GLY u 46 " (cutoff:3.500A) removed outlier: 4.793A pdb=" N GLY u 51 " --> pdb=" O ILE u 47 " (cutoff:3.500A) Processing helix chain 'v' and resid 17 through 47 removed outlier: 3.800A pdb=" N ILE v 44 " --> pdb=" O ALA v 40 " (cutoff:3.500A) Proline residue: v 45 - end of helix Processing helix chain 'w' and resid 17 through 42 Processing helix chain 'w' and resid 44 through 51 removed outlier: 4.131A pdb=" N SER w 48 " --> pdb=" O ILE w 44 " (cutoff:3.500A) removed outlier: 4.418A pdb=" N ASN w 49 " --> pdb=" O PRO w 45 " (cutoff:3.500A) removed outlier: 4.422A pdb=" N GLN w 50 " --> pdb=" O GLY w 46 " (cutoff:3.500A) removed outlier: 4.764A pdb=" N GLY w 51 " --> pdb=" O ILE w 47 " (cutoff:3.500A) No H-bonds generated for 'chain 'w' and resid 44 through 51' Processing helix chain 'x' and resid 17 through 51 removed outlier: 3.554A pdb=" N PHE x 41 " --> pdb=" O VAL x 37 " (cutoff:3.500A) removed outlier: 4.203A pdb=" N ILE x 44 " --> pdb=" O ALA x 40 " (cutoff:3.500A) Proline residue: x 45 - end of helix removed outlier: 4.071A pdb=" N ASN x 49 " --> pdb=" O PRO x 45 " (cutoff:3.500A) removed outlier: 4.441A pdb=" N GLN x 50 " --> pdb=" O GLY x 46 " (cutoff:3.500A) removed outlier: 4.816A pdb=" N GLY x 51 " --> pdb=" O ILE x 47 " (cutoff:3.500A) Processing helix chain 'y' and resid 17 through 47 removed outlier: 3.781A pdb=" N ILE y 44 " --> pdb=" O ALA y 40 " (cutoff:3.500A) Proline residue: y 45 - end of helix Processing helix chain 'z' and resid 17 through 42 Processing helix chain 'z' and resid 44 through 51 removed outlier: 4.151A pdb=" N SER z 48 " --> pdb=" O ILE z 44 " (cutoff:3.500A) removed outlier: 4.454A pdb=" N ASN z 49 " --> pdb=" O PRO z 45 " (cutoff:3.500A) removed outlier: 4.435A pdb=" N GLN z 50 " --> pdb=" O GLY z 46 " (cutoff:3.500A) removed outlier: 4.731A pdb=" N GLY z 51 " --> pdb=" O ILE z 47 " (cutoff:3.500A) No H-bonds generated for 'chain 'z' and resid 44 through 51' Processing helix chain '1' and resid 17 through 51 removed outlier: 3.545A pdb=" N PHE 1 41 " --> pdb=" O VAL 1 37 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N ILE 1 44 " --> pdb=" O ALA 1 40 " (cutoff:3.500A) Proline residue: 1 45 - end of helix removed outlier: 4.023A pdb=" N ASN 1 49 " --> pdb=" O PRO 1 45 " (cutoff:3.500A) removed outlier: 4.421A pdb=" N GLN 1 50 " --> pdb=" O GLY 1 46 " (cutoff:3.500A) removed outlier: 4.862A pdb=" N GLY 1 51 " --> pdb=" O ILE 1 47 " (cutoff:3.500A) Processing helix chain '2' and resid 17 through 47 removed outlier: 3.817A pdb=" N ILE 2 44 " --> pdb=" O ALA 2 40 " (cutoff:3.500A) Proline residue: 2 45 - end of helix Processing helix chain '3' and resid 17 through 42 Processing helix chain '3' and resid 44 through 51 removed outlier: 4.116A pdb=" N SER 3 48 " --> pdb=" O ILE 3 44 " (cutoff:3.500A) removed outlier: 4.382A pdb=" N ASN 3 49 " --> pdb=" O PRO 3 45 " (cutoff:3.500A) removed outlier: 4.333A pdb=" N GLN 3 50 " --> pdb=" O GLY 3 46 " (cutoff:3.500A) removed outlier: 4.656A pdb=" N GLY 3 51 " --> pdb=" O ILE 3 47 " (cutoff:3.500A) No H-bonds generated for 'chain '3' and resid 44 through 51' Processing helix chain '4' and resid 17 through 51 removed outlier: 3.556A pdb=" N PHE 4 41 " --> pdb=" O VAL 4 37 " (cutoff:3.500A) removed outlier: 4.346A pdb=" N ILE 4 44 " --> pdb=" O ALA 4 40 " (cutoff:3.500A) Proline residue: 4 45 - end of helix removed outlier: 3.939A pdb=" N ASN 4 49 " --> pdb=" O PRO 4 45 " (cutoff:3.500A) removed outlier: 4.513A pdb=" N GLN 4 50 " --> pdb=" O GLY 4 46 " (cutoff:3.500A) removed outlier: 4.768A pdb=" N GLY 4 51 " --> pdb=" O ILE 4 47 " (cutoff:3.500A) Processing helix chain '5' and resid 17 through 47 removed outlier: 3.788A pdb=" N ILE 5 44 " --> pdb=" O ALA 5 40 " (cutoff:3.500A) Proline residue: 5 45 - end of helix Processing helix chain '6' and resid 17 through 42 Processing helix chain '6' and resid 44 through 51 removed outlier: 4.117A pdb=" N SER 6 48 " --> pdb=" O ILE 6 44 " (cutoff:3.500A) removed outlier: 4.308A pdb=" N ASN 6 49 " --> pdb=" O PRO 6 45 " (cutoff:3.500A) removed outlier: 4.336A pdb=" N GLN 6 50 " --> pdb=" O GLY 6 46 " (cutoff:3.500A) removed outlier: 4.739A pdb=" N GLY 6 51 " --> pdb=" O ILE 6 47 " (cutoff:3.500A) No H-bonds generated for 'chain '6' and resid 44 through 51' Processing helix chain '7' and resid 17 through 51 removed outlier: 3.563A pdb=" N PHE 7 41 " --> pdb=" O VAL 7 37 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N ILE 7 44 " --> pdb=" O ALA 7 40 " (cutoff:3.500A) Proline residue: 7 45 - end of helix removed outlier: 4.002A pdb=" N ASN 7 49 " --> pdb=" O PRO 7 45 " (cutoff:3.500A) removed outlier: 4.482A pdb=" N GLN 7 50 " --> pdb=" O GLY 7 46 " (cutoff:3.500A) removed outlier: 4.818A pdb=" N GLY 7 51 " --> pdb=" O ILE 7 47 " (cutoff:3.500A) Processing helix chain '8' and resid 17 through 47 removed outlier: 3.815A pdb=" N ILE 8 44 " --> pdb=" O ALA 8 40 " (cutoff:3.500A) Proline residue: 8 45 - end of helix Processing helix chain '9' and resid 17 through 42 Processing helix chain '9' and resid 44 through 51 removed outlier: 4.106A pdb=" N SER 9 48 " --> pdb=" O ILE 9 44 " (cutoff:3.500A) removed outlier: 4.267A pdb=" N ASN 9 49 " --> pdb=" O PRO 9 45 " (cutoff:3.500A) removed outlier: 4.374A pdb=" N GLN 9 50 " --> pdb=" O GLY 9 46 " (cutoff:3.500A) removed outlier: 4.760A pdb=" N GLY 9 51 " --> pdb=" O ILE 9 47 " (cutoff:3.500A) No H-bonds generated for 'chain '9' and resid 44 through 51' Processing helix chain '0' and resid 17 through 51 removed outlier: 3.560A pdb=" N PHE 0 41 " --> pdb=" O VAL 0 37 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N ILE 0 44 " --> pdb=" O ALA 0 40 " (cutoff:3.500A) Proline residue: 0 45 - end of helix removed outlier: 4.071A pdb=" N ASN 0 49 " --> pdb=" O PRO 0 45 " (cutoff:3.500A) removed outlier: 4.435A pdb=" N GLN 0 50 " --> pdb=" O GLY 0 46 " (cutoff:3.500A) removed outlier: 4.814A pdb=" N GLY 0 51 " --> pdb=" O ILE 0 47 " (cutoff:3.500A) Processing helix chain 'LA' and resid 17 through 47 removed outlier: 3.790A pdb=" N ILELA 44 " --> pdb=" O ALALA 40 " (cutoff:3.500A) Proline residue: LA 45 - end of helix Processing helix chain 'LB' and resid 17 through 42 Processing helix chain 'LB' and resid 44 through 51 removed outlier: 4.157A pdb=" N SERLB 48 " --> pdb=" O ILELB 44 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N ASNLB 49 " --> pdb=" O PROLB 45 " (cutoff:3.500A) removed outlier: 4.429A pdb=" N GLNLB 50 " --> pdb=" O GLYLB 46 " (cutoff:3.500A) removed outlier: 4.717A pdb=" N GLYLB 51 " --> pdb=" O ILELB 47 " (cutoff:3.500A) No H-bonds generated for 'chain 'LB' and resid 44 through 51' Processing helix chain 'LC' and resid 17 through 51 removed outlier: 3.553A pdb=" N PHELC 41 " --> pdb=" O VALLC 37 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N ILELC 44 " --> pdb=" O ALALC 40 " (cutoff:3.500A) Proline residue: LC 45 - end of helix removed outlier: 4.004A pdb=" N ASNLC 49 " --> pdb=" O PROLC 45 " (cutoff:3.500A) removed outlier: 4.446A pdb=" N GLNLC 50 " --> pdb=" O GLYLC 46 " (cutoff:3.500A) removed outlier: 4.791A pdb=" N GLYLC 51 " --> pdb=" O ILELC 47 " (cutoff:3.500A) Processing helix chain 'LD' and resid 17 through 47 removed outlier: 3.796A pdb=" N ILELD 44 " --> pdb=" O ALALD 40 " (cutoff:3.500A) Proline residue: LD 45 - end of helix Processing helix chain 'LE' and resid 17 through 42 Processing helix chain 'LE' and resid 44 through 51 removed outlier: 4.131A pdb=" N SERLE 48 " --> pdb=" O ILELE 44 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N ASNLE 49 " --> pdb=" O PROLE 45 " (cutoff:3.500A) removed outlier: 4.399A pdb=" N GLNLE 50 " --> pdb=" O GLYLE 46 " (cutoff:3.500A) removed outlier: 4.732A pdb=" N GLYLE 51 " --> pdb=" O ILELE 47 " (cutoff:3.500A) No H-bonds generated for 'chain 'LE' and resid 44 through 51' Processing helix chain 'LF' and resid 17 through 51 removed outlier: 3.551A pdb=" N PHELF 41 " --> pdb=" O VALLF 37 " (cutoff:3.500A) removed outlier: 4.315A pdb=" N ILELF 44 " --> pdb=" O ALALF 40 " (cutoff:3.500A) Proline residue: LF 45 - end of helix removed outlier: 3.912A pdb=" N ASNLF 49 " --> pdb=" O PROLF 45 " (cutoff:3.500A) removed outlier: 4.531A pdb=" N GLNLF 50 " --> pdb=" O GLYLF 46 " (cutoff:3.500A) removed outlier: 4.859A pdb=" N GLYLF 51 " --> pdb=" O ILELF 47 " (cutoff:3.500A) Processing helix chain 'LG' and resid 17 through 47 removed outlier: 3.792A pdb=" N ILELG 44 " --> pdb=" O ALALG 40 " (cutoff:3.500A) Proline residue: LG 45 - end of helix Processing helix chain 'LH' and resid 17 through 42 Processing helix chain 'LH' and resid 44 through 51 removed outlier: 4.121A pdb=" N SERLH 48 " --> pdb=" O ILELH 44 " (cutoff:3.500A) removed outlier: 4.325A pdb=" N ASNLH 49 " --> pdb=" O PROLH 45 " (cutoff:3.500A) removed outlier: 4.369A pdb=" N GLNLH 50 " --> pdb=" O GLYLH 46 " (cutoff:3.500A) removed outlier: 4.705A pdb=" N GLYLH 51 " --> pdb=" O ILELH 47 " (cutoff:3.500A) No H-bonds generated for 'chain 'LH' and resid 44 through 51' Processing helix chain 'LI' and resid 17 through 51 removed outlier: 3.556A pdb=" N PHELI 41 " --> pdb=" O VALLI 37 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N ILELI 44 " --> pdb=" O ALALI 40 " (cutoff:3.500A) Proline residue: LI 45 - end of helix removed outlier: 4.005A pdb=" N ASNLI 49 " --> pdb=" O PROLI 45 " (cutoff:3.500A) removed outlier: 4.455A pdb=" N GLNLI 50 " --> pdb=" O GLYLI 46 " (cutoff:3.500A) removed outlier: 4.888A pdb=" N GLYLI 51 " --> pdb=" O ILELI 47 " (cutoff:3.500A) Processing helix chain 'LJ' and resid 17 through 47 removed outlier: 3.799A pdb=" N ILELJ 44 " --> pdb=" O ALALJ 40 " (cutoff:3.500A) Proline residue: LJ 45 - end of helix Processing sheet with id= A, first strand: chain 'A' and resid 53 through 56 removed outlier: 4.165A pdb=" N THR A 79 " --> pdb=" O LEU A 56 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N ILE A 93 " --> pdb=" O PHE A 100 " (cutoff:3.500A) removed outlier: 5.546A pdb=" N ILE A 102 " --> pdb=" O THR A 91 " (cutoff:3.500A) removed outlier: 8.834A pdb=" N THR A 91 " --> pdb=" O ILE A 102 " (cutoff:3.500A) removed outlier: 7.054A pdb=" N TYR A 141 " --> pdb=" O THR A 91 " (cutoff:3.500A) removed outlier: 4.547A pdb=" N ILE A 93 " --> pdb=" O THR A 139 " (cutoff:3.500A) removed outlier: 6.634A pdb=" N THR A 139 " --> pdb=" O ILE A 93 " (cutoff:3.500A) removed outlier: 4.765A pdb=" N ILE A 95 " --> pdb=" O THR A 137 " (cutoff:3.500A) removed outlier: 7.079A pdb=" N THR A 137 " --> pdb=" O ILE A 95 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N GLN A 146 " --> pdb=" O PHE A 142 " (cutoff:3.500A) removed outlier: 6.496A pdb=" N GLY A 59 " --> pdb=" O ILE A 153 " (cutoff:3.500A) Processing sheet with id= B, first strand: chain 'B' and resid 53 through 56 removed outlier: 4.087A pdb=" N THR B 79 " --> pdb=" O LEU B 56 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N ILE B 93 " --> pdb=" O PHE B 100 " (cutoff:3.500A) removed outlier: 6.048A pdb=" N ILE B 102 " --> pdb=" O THR B 91 " (cutoff:3.500A) removed outlier: 9.686A pdb=" N THR B 91 " --> pdb=" O ILE B 102 " (cutoff:3.500A) removed outlier: 7.064A pdb=" N TYR B 141 " --> pdb=" O THR B 91 " (cutoff:3.500A) removed outlier: 4.620A pdb=" N ILE B 93 " --> pdb=" O THR B 139 " (cutoff:3.500A) removed outlier: 6.713A pdb=" N THR B 139 " --> pdb=" O ILE B 93 " (cutoff:3.500A) removed outlier: 4.745A pdb=" N ILE B 95 " --> pdb=" O THR B 137 " (cutoff:3.500A) removed outlier: 6.731A pdb=" N THR B 137 " --> pdb=" O ILE B 95 " (cutoff:3.500A) removed outlier: 6.849A pdb=" N GLY B 59 " --> pdb=" O ILE B 153 " (cutoff:3.500A) Processing sheet with id= C, first strand: chain 'C' and resid 53 through 56 removed outlier: 4.132A pdb=" N THR C 79 " --> pdb=" O LEU C 56 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ILE C 93 " --> pdb=" O PHE C 100 " (cutoff:3.500A) removed outlier: 5.091A pdb=" N ILE C 102 " --> pdb=" O THR C 91 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N THR C 91 " --> pdb=" O ILE C 102 " (cutoff:3.500A) removed outlier: 6.828A pdb=" N TYR C 141 " --> pdb=" O THR C 91 " (cutoff:3.500A) removed outlier: 4.382A pdb=" N ILE C 93 " --> pdb=" O THR C 139 " (cutoff:3.500A) removed outlier: 6.491A pdb=" N THR C 139 " --> pdb=" O ILE C 93 " (cutoff:3.500A) removed outlier: 4.958A pdb=" N ILE C 95 " --> pdb=" O THR C 137 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N THR C 137 " --> pdb=" O ILE C 95 " (cutoff:3.500A) removed outlier: 6.659A pdb=" N GLY C 59 " --> pdb=" O ILE C 153 " (cutoff:3.500A) removed outlier: 7.230A pdb=" N GLN C 155 " --> pdb=" O GLY C 59 " (cutoff:3.500A) removed outlier: 7.837A pdb=" N ILE C 61 " --> pdb=" O GLN C 155 " (cutoff:3.500A) Processing sheet with id= D, first strand: chain 'D' and resid 53 through 56 removed outlier: 4.179A pdb=" N THR D 79 " --> pdb=" O LEU D 56 " (cutoff:3.500A) removed outlier: 4.520A pdb=" N GLU D 120 " --> pdb=" O ASN D 103 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N ILE D 93 " --> pdb=" O PHE D 100 " (cutoff:3.500A) removed outlier: 5.362A pdb=" N ILE D 102 " --> pdb=" O THR D 91 " (cutoff:3.500A) removed outlier: 8.578A pdb=" N THR D 91 " --> pdb=" O ILE D 102 " (cutoff:3.500A) removed outlier: 7.022A pdb=" N TYR D 141 " --> pdb=" O THR D 91 " (cutoff:3.500A) removed outlier: 4.596A pdb=" N ILE D 93 " --> pdb=" O THR D 139 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N THR D 139 " --> pdb=" O ILE D 93 " (cutoff:3.500A) removed outlier: 4.787A pdb=" N ILE D 95 " --> pdb=" O THR D 137 " (cutoff:3.500A) removed outlier: 7.078A pdb=" N THR D 137 " --> pdb=" O ILE D 95 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N GLN D 146 " --> pdb=" O PHE D 142 " (cutoff:3.500A) removed outlier: 6.496A pdb=" N GLY D 59 " --> pdb=" O ILE D 153 " (cutoff:3.500A) Processing sheet with id= E, first strand: chain 'E' and resid 53 through 56 removed outlier: 4.083A pdb=" N THR E 79 " --> pdb=" O LEU E 56 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N ILE E 93 " --> pdb=" O PHE E 100 " (cutoff:3.500A) removed outlier: 6.049A pdb=" N ILE E 102 " --> pdb=" O THR E 91 " (cutoff:3.500A) removed outlier: 9.698A pdb=" N THR E 91 " --> pdb=" O ILE E 102 " (cutoff:3.500A) removed outlier: 7.063A pdb=" N TYR E 141 " --> pdb=" O THR E 91 " (cutoff:3.500A) removed outlier: 4.621A pdb=" N ILE E 93 " --> pdb=" O THR E 139 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N THR E 139 " --> pdb=" O ILE E 93 " (cutoff:3.500A) removed outlier: 4.722A pdb=" N ILE E 95 " --> pdb=" O THR E 137 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N THR E 137 " --> pdb=" O ILE E 95 " (cutoff:3.500A) removed outlier: 6.828A pdb=" N GLY E 59 " --> pdb=" O ILE E 153 " (cutoff:3.500A) Processing sheet with id= F, first strand: chain 'F' and resid 53 through 56 removed outlier: 4.147A pdb=" N THR F 79 " --> pdb=" O LEU F 56 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N ILE F 93 " --> pdb=" O PHE F 100 " (cutoff:3.500A) removed outlier: 5.087A pdb=" N ILE F 102 " --> pdb=" O THR F 91 " (cutoff:3.500A) removed outlier: 8.009A pdb=" N THR F 91 " --> pdb=" O ILE F 102 " (cutoff:3.500A) removed outlier: 6.826A pdb=" N TYR F 141 " --> pdb=" O THR F 91 " (cutoff:3.500A) removed outlier: 4.404A pdb=" N ILE F 93 " --> pdb=" O THR F 139 " (cutoff:3.500A) removed outlier: 6.510A pdb=" N THR F 139 " --> pdb=" O ILE F 93 " (cutoff:3.500A) removed outlier: 4.956A pdb=" N ILE F 95 " --> pdb=" O THR F 137 " (cutoff:3.500A) removed outlier: 7.239A pdb=" N THR F 137 " --> pdb=" O ILE F 95 " (cutoff:3.500A) removed outlier: 6.636A pdb=" N GLY F 59 " --> pdb=" O ILE F 153 " (cutoff:3.500A) removed outlier: 7.188A pdb=" N GLN F 155 " --> pdb=" O GLY F 59 " (cutoff:3.500A) removed outlier: 7.827A pdb=" N ILE F 61 " --> pdb=" O GLN F 155 " (cutoff:3.500A) Processing sheet with id= G, first strand: chain 'G' and resid 53 through 56 removed outlier: 4.165A pdb=" N THR G 79 " --> pdb=" O LEU G 56 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N ILE G 93 " --> pdb=" O PHE G 100 " (cutoff:3.500A) removed outlier: 5.579A pdb=" N ILE G 102 " --> pdb=" O THR G 91 " (cutoff:3.500A) removed outlier: 8.892A pdb=" N THR G 91 " --> pdb=" O ILE G 102 " (cutoff:3.500A) removed outlier: 7.038A pdb=" N TYR G 141 " --> pdb=" O THR G 91 " (cutoff:3.500A) removed outlier: 4.544A pdb=" N ILE G 93 " --> pdb=" O THR G 139 " (cutoff:3.500A) removed outlier: 6.638A pdb=" N THR G 139 " --> pdb=" O ILE G 93 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N ILE G 95 " --> pdb=" O THR G 137 " (cutoff:3.500A) removed outlier: 7.064A pdb=" N THR G 137 " --> pdb=" O ILE G 95 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N GLN G 146 " --> pdb=" O PHE G 142 " (cutoff:3.500A) removed outlier: 6.500A pdb=" N GLY G 59 " --> pdb=" O ILE G 153 " (cutoff:3.500A) Processing sheet with id= H, first strand: chain 'H' and resid 53 through 55 removed outlier: 4.029A pdb=" N ILE H 93 " --> pdb=" O PHE H 100 " (cutoff:3.500A) removed outlier: 6.062A pdb=" N ILE H 102 " --> pdb=" O THR H 91 " (cutoff:3.500A) removed outlier: 9.699A pdb=" N THR H 91 " --> pdb=" O ILE H 102 " (cutoff:3.500A) removed outlier: 7.058A pdb=" N TYR H 141 " --> pdb=" O THR H 91 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N ILE H 93 " --> pdb=" O THR H 139 " (cutoff:3.500A) removed outlier: 6.723A pdb=" N THR H 139 " --> pdb=" O ILE H 93 " (cutoff:3.500A) removed outlier: 4.731A pdb=" N ILE H 95 " --> pdb=" O THR H 137 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N THR H 137 " --> pdb=" O ILE H 95 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N GLY H 59 " --> pdb=" O ILE H 153 " (cutoff:3.500A) Processing sheet with id= I, first strand: chain 'I' and resid 53 through 56 removed outlier: 4.156A pdb=" N THR I 79 " --> pdb=" O LEU I 56 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ILE I 93 " --> pdb=" O PHE I 100 " (cutoff:3.500A) removed outlier: 5.049A pdb=" N ILE I 102 " --> pdb=" O THR I 91 " (cutoff:3.500A) removed outlier: 8.024A pdb=" N THR I 91 " --> pdb=" O ILE I 102 " (cutoff:3.500A) removed outlier: 6.844A pdb=" N TYR I 141 " --> pdb=" O THR I 91 " (cutoff:3.500A) removed outlier: 4.400A pdb=" N ILE I 93 " --> pdb=" O THR I 139 " (cutoff:3.500A) removed outlier: 6.504A pdb=" N THR I 139 " --> pdb=" O ILE I 93 " (cutoff:3.500A) removed outlier: 4.959A pdb=" N ILE I 95 " --> pdb=" O THR I 137 " (cutoff:3.500A) removed outlier: 7.255A pdb=" N THR I 137 " --> pdb=" O ILE I 95 " (cutoff:3.500A) removed outlier: 6.647A pdb=" N GLY I 59 " --> pdb=" O ILE I 153 " (cutoff:3.500A) removed outlier: 7.202A pdb=" N GLN I 155 " --> pdb=" O GLY I 59 " (cutoff:3.500A) removed outlier: 7.832A pdb=" N ILE I 61 " --> pdb=" O GLN I 155 " (cutoff:3.500A) Processing sheet with id= J, first strand: chain 'J' and resid 53 through 56 removed outlier: 4.149A pdb=" N THR J 79 " --> pdb=" O LEU J 56 " (cutoff:3.500A) removed outlier: 4.612A pdb=" N GLU J 120 " --> pdb=" O ASN J 103 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N ILE J 93 " --> pdb=" O PHE J 100 " (cutoff:3.500A) removed outlier: 5.342A pdb=" N ILE J 102 " --> pdb=" O THR J 91 " (cutoff:3.500A) removed outlier: 8.577A pdb=" N THR J 91 " --> pdb=" O ILE J 102 " (cutoff:3.500A) removed outlier: 7.035A pdb=" N TYR J 141 " --> pdb=" O THR J 91 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N ILE J 93 " --> pdb=" O THR J 139 " (cutoff:3.500A) removed outlier: 6.627A pdb=" N THR J 139 " --> pdb=" O ILE J 93 " (cutoff:3.500A) removed outlier: 4.759A pdb=" N ILE J 95 " --> pdb=" O THR J 137 " (cutoff:3.500A) removed outlier: 7.093A pdb=" N THR J 137 " --> pdb=" O ILE J 95 " (cutoff:3.500A) removed outlier: 6.482A pdb=" N GLY J 59 " --> pdb=" O ILE J 153 " (cutoff:3.500A) Processing sheet with id= K, first strand: chain 'K' and resid 53 through 56 removed outlier: 4.062A pdb=" N THR K 79 " --> pdb=" O LEU K 56 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N ILE K 93 " --> pdb=" O PHE K 100 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N ILE K 102 " --> pdb=" O THR K 91 " (cutoff:3.500A) removed outlier: 9.709A pdb=" N THR K 91 " --> pdb=" O ILE K 102 " (cutoff:3.500A) removed outlier: 7.064A pdb=" N TYR K 141 " --> pdb=" O THR K 91 " (cutoff:3.500A) removed outlier: 4.616A pdb=" N ILE K 93 " --> pdb=" O THR K 139 " (cutoff:3.500A) removed outlier: 6.704A pdb=" N THR K 139 " --> pdb=" O ILE K 93 " (cutoff:3.500A) removed outlier: 4.735A pdb=" N ILE K 95 " --> pdb=" O THR K 137 " (cutoff:3.500A) removed outlier: 6.715A pdb=" N THR K 137 " --> pdb=" O ILE K 95 " (cutoff:3.500A) removed outlier: 6.844A pdb=" N GLY K 59 " --> pdb=" O ILE K 153 " (cutoff:3.500A) Processing sheet with id= L, first strand: chain 'L' and resid 53 through 56 removed outlier: 4.150A pdb=" N THR L 79 " --> pdb=" O LEU L 56 " (cutoff:3.500A) removed outlier: 4.553A pdb=" N GLU L 120 " --> pdb=" O ASN L 103 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N ILE L 93 " --> pdb=" O PHE L 100 " (cutoff:3.500A) removed outlier: 5.089A pdb=" N ILE L 102 " --> pdb=" O THR L 91 " (cutoff:3.500A) removed outlier: 8.026A pdb=" N THR L 91 " --> pdb=" O ILE L 102 " (cutoff:3.500A) removed outlier: 6.842A pdb=" N TYR L 141 " --> pdb=" O THR L 91 " (cutoff:3.500A) removed outlier: 4.406A pdb=" N ILE L 93 " --> pdb=" O THR L 139 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N THR L 139 " --> pdb=" O ILE L 93 " (cutoff:3.500A) removed outlier: 4.964A pdb=" N ILE L 95 " --> pdb=" O THR L 137 " (cutoff:3.500A) removed outlier: 7.249A pdb=" N THR L 137 " --> pdb=" O ILE L 95 " (cutoff:3.500A) removed outlier: 6.663A pdb=" N GLY L 59 " --> pdb=" O ILE L 153 " (cutoff:3.500A) removed outlier: 7.232A pdb=" N GLN L 155 " --> pdb=" O GLY L 59 " (cutoff:3.500A) removed outlier: 7.845A pdb=" N ILE L 61 " --> pdb=" O GLN L 155 " (cutoff:3.500A) Processing sheet with id= M, first strand: chain 'M' and resid 53 through 56 removed outlier: 4.215A pdb=" N THR M 79 " --> pdb=" O LEU M 56 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N ILE M 93 " --> pdb=" O PHE M 100 " (cutoff:3.500A) removed outlier: 5.515A pdb=" N ILE M 102 " --> pdb=" O THR M 91 " (cutoff:3.500A) removed outlier: 8.796A pdb=" N THR M 91 " --> pdb=" O ILE M 102 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N TYR M 141 " --> pdb=" O THR M 91 " (cutoff:3.500A) removed outlier: 4.564A pdb=" N ILE M 93 " --> pdb=" O THR M 139 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N THR M 139 " --> pdb=" O ILE M 93 " (cutoff:3.500A) removed outlier: 4.768A pdb=" N ILE M 95 " --> pdb=" O THR M 137 " (cutoff:3.500A) removed outlier: 7.080A pdb=" N THR M 137 " --> pdb=" O ILE M 95 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N GLN M 146 " --> pdb=" O PHE M 142 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N GLY M 59 " --> pdb=" O ILE M 153 " (cutoff:3.500A) Processing sheet with id= N, first strand: chain 'N' and resid 53 through 55 removed outlier: 4.023A pdb=" N ILE N 93 " --> pdb=" O PHE N 100 " (cutoff:3.500A) removed outlier: 6.071A pdb=" N ILE N 102 " --> pdb=" O THR N 91 " (cutoff:3.500A) removed outlier: 9.705A pdb=" N THR N 91 " --> pdb=" O ILE N 102 " (cutoff:3.500A) removed outlier: 7.068A pdb=" N TYR N 141 " --> pdb=" O THR N 91 " (cutoff:3.500A) removed outlier: 4.618A pdb=" N ILE N 93 " --> pdb=" O THR N 139 " (cutoff:3.500A) removed outlier: 6.687A pdb=" N THR N 139 " --> pdb=" O ILE N 93 " (cutoff:3.500A) removed outlier: 4.724A pdb=" N ILE N 95 " --> pdb=" O THR N 137 " (cutoff:3.500A) removed outlier: 6.715A pdb=" N THR N 137 " --> pdb=" O ILE N 95 " (cutoff:3.500A) removed outlier: 6.844A pdb=" N GLY N 59 " --> pdb=" O ILE N 153 " (cutoff:3.500A) Processing sheet with id= O, first strand: chain 'O' and resid 53 through 56 removed outlier: 4.142A pdb=" N THR O 79 " --> pdb=" O LEU O 56 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ILE O 93 " --> pdb=" O PHE O 100 " (cutoff:3.500A) removed outlier: 5.081A pdb=" N ILE O 102 " --> pdb=" O THR O 91 " (cutoff:3.500A) removed outlier: 8.026A pdb=" N THR O 91 " --> pdb=" O ILE O 102 " (cutoff:3.500A) removed outlier: 6.827A pdb=" N TYR O 141 " --> pdb=" O THR O 91 " (cutoff:3.500A) removed outlier: 4.391A pdb=" N ILE O 93 " --> pdb=" O THR O 139 " (cutoff:3.500A) removed outlier: 6.508A pdb=" N THR O 139 " --> pdb=" O ILE O 93 " (cutoff:3.500A) removed outlier: 4.954A pdb=" N ILE O 95 " --> pdb=" O THR O 137 " (cutoff:3.500A) removed outlier: 7.243A pdb=" N THR O 137 " --> pdb=" O ILE O 95 " (cutoff:3.500A) removed outlier: 6.651A pdb=" N GLY O 59 " --> pdb=" O ILE O 153 " (cutoff:3.500A) removed outlier: 7.250A pdb=" N GLN O 155 " --> pdb=" O GLY O 59 " (cutoff:3.500A) removed outlier: 7.852A pdb=" N ILE O 61 " --> pdb=" O GLN O 155 " (cutoff:3.500A) Processing sheet with id= P, first strand: chain 'P' and resid 53 through 56 removed outlier: 4.164A pdb=" N THR P 79 " --> pdb=" O LEU P 56 " (cutoff:3.500A) removed outlier: 4.599A pdb=" N GLU P 120 " --> pdb=" O ASN P 103 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N ILE P 93 " --> pdb=" O PHE P 100 " (cutoff:3.500A) removed outlier: 5.363A pdb=" N ILE P 102 " --> pdb=" O THR P 91 " (cutoff:3.500A) removed outlier: 8.602A pdb=" N THR P 91 " --> pdb=" O ILE P 102 " (cutoff:3.500A) removed outlier: 7.038A pdb=" N TYR P 141 " --> pdb=" O THR P 91 " (cutoff:3.500A) removed outlier: 4.548A pdb=" N ILE P 93 " --> pdb=" O THR P 139 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N THR P 139 " --> pdb=" O ILE P 93 " (cutoff:3.500A) removed outlier: 4.781A pdb=" N ILE P 95 " --> pdb=" O THR P 137 " (cutoff:3.500A) removed outlier: 7.096A pdb=" N THR P 137 " --> pdb=" O ILE P 95 " (cutoff:3.500A) removed outlier: 6.500A pdb=" N GLY P 59 " --> pdb=" O ILE P 153 " (cutoff:3.500A) Processing sheet with id= Q, first strand: chain 'Q' and resid 53 through 55 removed outlier: 4.019A pdb=" N ILE Q 93 " --> pdb=" O PHE Q 100 " (cutoff:3.500A) removed outlier: 6.076A pdb=" N ILE Q 102 " --> pdb=" O THR Q 91 " (cutoff:3.500A) removed outlier: 9.709A pdb=" N THR Q 91 " --> pdb=" O ILE Q 102 " (cutoff:3.500A) removed outlier: 7.069A pdb=" N TYR Q 141 " --> pdb=" O THR Q 91 " (cutoff:3.500A) removed outlier: 4.620A pdb=" N ILE Q 93 " --> pdb=" O THR Q 139 " (cutoff:3.500A) removed outlier: 6.702A pdb=" N THR Q 139 " --> pdb=" O ILE Q 93 " (cutoff:3.500A) removed outlier: 4.740A pdb=" N ILE Q 95 " --> pdb=" O THR Q 137 " (cutoff:3.500A) removed outlier: 6.734A pdb=" N THR Q 137 " --> pdb=" O ILE Q 95 " (cutoff:3.500A) removed outlier: 6.825A pdb=" N GLY Q 59 " --> pdb=" O ILE Q 153 " (cutoff:3.500A) Processing sheet with id= R, first strand: chain 'R' and resid 53 through 56 removed outlier: 4.145A pdb=" N THR R 79 " --> pdb=" O LEU R 56 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N ILE R 93 " --> pdb=" O PHE R 100 " (cutoff:3.500A) removed outlier: 5.057A pdb=" N ILE R 102 " --> pdb=" O THR R 91 " (cutoff:3.500A) removed outlier: 8.005A pdb=" N THR R 91 " --> pdb=" O ILE R 102 " (cutoff:3.500A) removed outlier: 6.831A pdb=" N TYR R 141 " --> pdb=" O THR R 91 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N ILE R 93 " --> pdb=" O THR R 139 " (cutoff:3.500A) removed outlier: 6.517A pdb=" N THR R 139 " --> pdb=" O ILE R 93 " (cutoff:3.500A) removed outlier: 4.964A pdb=" N ILE R 95 " --> pdb=" O THR R 137 " (cutoff:3.500A) removed outlier: 7.253A pdb=" N THR R 137 " --> pdb=" O ILE R 95 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N GLY R 59 " --> pdb=" O ILE R 153 " (cutoff:3.500A) removed outlier: 7.216A pdb=" N GLN R 155 " --> pdb=" O GLY R 59 " (cutoff:3.500A) removed outlier: 7.863A pdb=" N ILE R 61 " --> pdb=" O GLN R 155 " (cutoff:3.500A) Processing sheet with id= S, first strand: chain 'S' and resid 53 through 56 removed outlier: 4.110A pdb=" N THR S 79 " --> pdb=" O LEU S 56 " (cutoff:3.500A) removed outlier: 4.593A pdb=" N GLU S 120 " --> pdb=" O ASN S 103 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N ILE S 93 " --> pdb=" O PHE S 100 " (cutoff:3.500A) removed outlier: 5.330A pdb=" N ILE S 102 " --> pdb=" O THR S 91 " (cutoff:3.500A) removed outlier: 8.568A pdb=" N THR S 91 " --> pdb=" O ILE S 102 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N TYR S 141 " --> pdb=" O THR S 91 " (cutoff:3.500A) removed outlier: 4.542A pdb=" N ILE S 93 " --> pdb=" O THR S 139 " (cutoff:3.500A) removed outlier: 6.641A pdb=" N THR S 139 " --> pdb=" O ILE S 93 " (cutoff:3.500A) removed outlier: 4.763A pdb=" N ILE S 95 " --> pdb=" O THR S 137 " (cutoff:3.500A) removed outlier: 7.080A pdb=" N THR S 137 " --> pdb=" O ILE S 95 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N GLN S 146 " --> pdb=" O PHE S 142 " (cutoff:3.500A) removed outlier: 6.479A pdb=" N GLY S 59 " --> pdb=" O ILE S 153 " (cutoff:3.500A) Processing sheet with id= T, first strand: chain 'T' and resid 53 through 55 removed outlier: 4.030A pdb=" N ILE T 93 " --> pdb=" O PHE T 100 " (cutoff:3.500A) removed outlier: 6.053A pdb=" N ILE T 102 " --> pdb=" O THR T 91 " (cutoff:3.500A) removed outlier: 9.663A pdb=" N THR T 91 " --> pdb=" O ILE T 102 " (cutoff:3.500A) removed outlier: 7.064A pdb=" N TYR T 141 " --> pdb=" O THR T 91 " (cutoff:3.500A) removed outlier: 4.621A pdb=" N ILE T 93 " --> pdb=" O THR T 139 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR T 139 " --> pdb=" O ILE T 93 " (cutoff:3.500A) removed outlier: 4.689A pdb=" N ILE T 95 " --> pdb=" O THR T 137 " (cutoff:3.500A) removed outlier: 6.699A pdb=" N THR T 137 " --> pdb=" O ILE T 95 " (cutoff:3.500A) removed outlier: 6.832A pdb=" N GLY T 59 " --> pdb=" O ILE T 153 " (cutoff:3.500A) Processing sheet with id= U, first strand: chain 'U' and resid 53 through 56 removed outlier: 4.151A pdb=" N THR U 79 " --> pdb=" O LEU U 56 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N ILE U 93 " --> pdb=" O PHE U 100 " (cutoff:3.500A) removed outlier: 5.074A pdb=" N ILE U 102 " --> pdb=" O THR U 91 " (cutoff:3.500A) removed outlier: 7.997A pdb=" N THR U 91 " --> pdb=" O ILE U 102 " (cutoff:3.500A) removed outlier: 6.855A pdb=" N TYR U 141 " --> pdb=" O THR U 91 " (cutoff:3.500A) removed outlier: 4.397A pdb=" N ILE U 93 " --> pdb=" O THR U 139 " (cutoff:3.500A) removed outlier: 6.502A pdb=" N THR U 139 " --> pdb=" O ILE U 93 " (cutoff:3.500A) removed outlier: 4.959A pdb=" N ILE U 95 " --> pdb=" O THR U 137 " (cutoff:3.500A) removed outlier: 7.261A pdb=" N THR U 137 " --> pdb=" O ILE U 95 " (cutoff:3.500A) removed outlier: 6.643A pdb=" N GLY U 59 " --> pdb=" O ILE U 153 " (cutoff:3.500A) removed outlier: 7.207A pdb=" N GLN U 155 " --> pdb=" O GLY U 59 " (cutoff:3.500A) removed outlier: 7.827A pdb=" N ILE U 61 " --> pdb=" O GLN U 155 " (cutoff:3.500A) Processing sheet with id= V, first strand: chain 'V' and resid 53 through 56 removed outlier: 4.154A pdb=" N THR V 79 " --> pdb=" O LEU V 56 " (cutoff:3.500A) removed outlier: 4.509A pdb=" N GLU V 120 " --> pdb=" O ASN V 103 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N ILE V 93 " --> pdb=" O PHE V 100 " (cutoff:3.500A) removed outlier: 5.411A pdb=" N ILE V 102 " --> pdb=" O THR V 91 " (cutoff:3.500A) removed outlier: 8.547A pdb=" N THR V 91 " --> pdb=" O ILE V 102 " (cutoff:3.500A) removed outlier: 7.022A pdb=" N TYR V 141 " --> pdb=" O THR V 91 " (cutoff:3.500A) removed outlier: 4.553A pdb=" N ILE V 93 " --> pdb=" O THR V 139 " (cutoff:3.500A) removed outlier: 6.648A pdb=" N THR V 139 " --> pdb=" O ILE V 93 " (cutoff:3.500A) removed outlier: 4.780A pdb=" N ILE V 95 " --> pdb=" O THR V 137 " (cutoff:3.500A) removed outlier: 7.098A pdb=" N THR V 137 " --> pdb=" O ILE V 95 " (cutoff:3.500A) removed outlier: 6.498A pdb=" N GLY V 59 " --> pdb=" O ILE V 153 " (cutoff:3.500A) Processing sheet with id= W, first strand: chain 'W' and resid 53 through 55 removed outlier: 4.028A pdb=" N ILE W 93 " --> pdb=" O PHE W 100 " (cutoff:3.500A) removed outlier: 6.062A pdb=" N ILE W 102 " --> pdb=" O THR W 91 " (cutoff:3.500A) removed outlier: 9.706A pdb=" N THR W 91 " --> pdb=" O ILE W 102 " (cutoff:3.500A) removed outlier: 7.063A pdb=" N TYR W 141 " --> pdb=" O THR W 91 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N ILE W 93 " --> pdb=" O THR W 139 " (cutoff:3.500A) removed outlier: 6.725A pdb=" N THR W 139 " --> pdb=" O ILE W 93 " (cutoff:3.500A) removed outlier: 4.744A pdb=" N ILE W 95 " --> pdb=" O THR W 137 " (cutoff:3.500A) removed outlier: 6.744A pdb=" N THR W 137 " --> pdb=" O ILE W 95 " (cutoff:3.500A) removed outlier: 6.847A pdb=" N GLY W 59 " --> pdb=" O ILE W 153 " (cutoff:3.500A) Processing sheet with id= X, first strand: chain 'X' and resid 53 through 56 removed outlier: 4.159A pdb=" N THR X 79 " --> pdb=" O LEU X 56 " (cutoff:3.500A) removed outlier: 4.561A pdb=" N GLU X 120 " --> pdb=" O ASN X 103 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N ILE X 93 " --> pdb=" O PHE X 100 " (cutoff:3.500A) removed outlier: 5.087A pdb=" N ILE X 102 " --> pdb=" O THR X 91 " (cutoff:3.500A) removed outlier: 8.025A pdb=" N THR X 91 " --> pdb=" O ILE X 102 " (cutoff:3.500A) removed outlier: 6.825A pdb=" N TYR X 141 " --> pdb=" O THR X 91 " (cutoff:3.500A) removed outlier: 4.388A pdb=" N ILE X 93 " --> pdb=" O THR X 139 " (cutoff:3.500A) removed outlier: 6.503A pdb=" N THR X 139 " --> pdb=" O ILE X 93 " (cutoff:3.500A) removed outlier: 4.949A pdb=" N ILE X 95 " --> pdb=" O THR X 137 " (cutoff:3.500A) removed outlier: 7.249A pdb=" N THR X 137 " --> pdb=" O ILE X 95 " (cutoff:3.500A) removed outlier: 6.644A pdb=" N GLY X 59 " --> pdb=" O ILE X 153 " (cutoff:3.500A) removed outlier: 7.189A pdb=" N GLN X 155 " --> pdb=" O GLY X 59 " (cutoff:3.500A) removed outlier: 7.821A pdb=" N ILE X 61 " --> pdb=" O GLN X 155 " (cutoff:3.500A) Processing sheet with id= Y, first strand: chain 'Y' and resid 53 through 56 removed outlier: 4.153A pdb=" N THR Y 79 " --> pdb=" O LEU Y 56 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N GLU Y 120 " --> pdb=" O ASN Y 103 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N ILE Y 93 " --> pdb=" O PHE Y 100 " (cutoff:3.500A) removed outlier: 5.374A pdb=" N ILE Y 102 " --> pdb=" O THR Y 91 " (cutoff:3.500A) removed outlier: 8.615A pdb=" N THR Y 91 " --> pdb=" O ILE Y 102 " (cutoff:3.500A) removed outlier: 7.047A pdb=" N TYR Y 141 " --> pdb=" O THR Y 91 " (cutoff:3.500A) removed outlier: 4.555A pdb=" N ILE Y 93 " --> pdb=" O THR Y 139 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N THR Y 139 " --> pdb=" O ILE Y 93 " (cutoff:3.500A) removed outlier: 4.773A pdb=" N ILE Y 95 " --> pdb=" O THR Y 137 " (cutoff:3.500A) removed outlier: 7.083A pdb=" N THR Y 137 " --> pdb=" O ILE Y 95 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N GLN Y 146 " --> pdb=" O PHE Y 142 " (cutoff:3.500A) removed outlier: 6.507A pdb=" N GLY Y 59 " --> pdb=" O ILE Y 153 " (cutoff:3.500A) Processing sheet with id= Z, first strand: chain 'Z' and resid 53 through 55 removed outlier: 4.023A pdb=" N ILE Z 93 " --> pdb=" O PHE Z 100 " (cutoff:3.500A) removed outlier: 6.051A pdb=" N ILE Z 102 " --> pdb=" O THR Z 91 " (cutoff:3.500A) removed outlier: 9.692A pdb=" N THR Z 91 " --> pdb=" O ILE Z 102 " (cutoff:3.500A) removed outlier: 7.059A pdb=" N TYR Z 141 " --> pdb=" O THR Z 91 " (cutoff:3.500A) removed outlier: 4.613A pdb=" N ILE Z 93 " --> pdb=" O THR Z 139 " (cutoff:3.500A) removed outlier: 6.715A pdb=" N THR Z 139 " --> pdb=" O ILE Z 93 " (cutoff:3.500A) removed outlier: 4.694A pdb=" N ILE Z 95 " --> pdb=" O THR Z 137 " (cutoff:3.500A) removed outlier: 6.701A pdb=" N THR Z 137 " --> pdb=" O ILE Z 95 " (cutoff:3.500A) removed outlier: 6.831A pdb=" N GLY Z 59 " --> pdb=" O ILE Z 153 " (cutoff:3.500A) Processing sheet with id= AA, first strand: chain 'a' and resid 53 through 56 removed outlier: 4.167A pdb=" N THR a 79 " --> pdb=" O LEU a 56 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N ILE a 93 " --> pdb=" O PHE a 100 " (cutoff:3.500A) removed outlier: 5.058A pdb=" N ILE a 102 " --> pdb=" O THR a 91 " (cutoff:3.500A) removed outlier: 8.002A pdb=" N THR a 91 " --> pdb=" O ILE a 102 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N TYR a 141 " --> pdb=" O THR a 91 " (cutoff:3.500A) removed outlier: 4.399A pdb=" N ILE a 93 " --> pdb=" O THR a 139 " (cutoff:3.500A) removed outlier: 6.503A pdb=" N THR a 139 " --> pdb=" O ILE a 93 " (cutoff:3.500A) removed outlier: 4.948A pdb=" N ILE a 95 " --> pdb=" O THR a 137 " (cutoff:3.500A) removed outlier: 7.250A pdb=" N THR a 137 " --> pdb=" O ILE a 95 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N GLY a 59 " --> pdb=" O ILE a 153 " (cutoff:3.500A) removed outlier: 7.179A pdb=" N GLN a 155 " --> pdb=" O GLY a 59 " (cutoff:3.500A) removed outlier: 7.828A pdb=" N ILE a 61 " --> pdb=" O GLN a 155 " (cutoff:3.500A) Processing sheet with id= AB, first strand: chain 'b' and resid 53 through 56 removed outlier: 4.144A pdb=" N THR b 79 " --> pdb=" O LEU b 56 " (cutoff:3.500A) removed outlier: 4.573A pdb=" N GLU b 120 " --> pdb=" O ASN b 103 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N ILE b 93 " --> pdb=" O PHE b 100 " (cutoff:3.500A) removed outlier: 5.358A pdb=" N ILE b 102 " --> pdb=" O THR b 91 " (cutoff:3.500A) removed outlier: 8.585A pdb=" N THR b 91 " --> pdb=" O ILE b 102 " (cutoff:3.500A) removed outlier: 7.040A pdb=" N TYR b 141 " --> pdb=" O THR b 91 " (cutoff:3.500A) removed outlier: 4.555A pdb=" N ILE b 93 " --> pdb=" O THR b 139 " (cutoff:3.500A) removed outlier: 6.660A pdb=" N THR b 139 " --> pdb=" O ILE b 93 " (cutoff:3.500A) removed outlier: 4.758A pdb=" N ILE b 95 " --> pdb=" O THR b 137 " (cutoff:3.500A) removed outlier: 7.070A pdb=" N THR b 137 " --> pdb=" O ILE b 95 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N GLN b 146 " --> pdb=" O PHE b 142 " (cutoff:3.500A) removed outlier: 6.502A pdb=" N GLY b 59 " --> pdb=" O ILE b 153 " (cutoff:3.500A) Processing sheet with id= AC, first strand: chain 'c' and resid 53 through 55 removed outlier: 4.028A pdb=" N ILE c 93 " --> pdb=" O PHE c 100 " (cutoff:3.500A) removed outlier: 6.062A pdb=" N ILE c 102 " --> pdb=" O THR c 91 " (cutoff:3.500A) removed outlier: 9.721A pdb=" N THR c 91 " --> pdb=" O ILE c 102 " (cutoff:3.500A) removed outlier: 7.066A pdb=" N TYR c 141 " --> pdb=" O THR c 91 " (cutoff:3.500A) removed outlier: 4.617A pdb=" N ILE c 93 " --> pdb=" O THR c 139 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR c 139 " --> pdb=" O ILE c 93 " (cutoff:3.500A) removed outlier: 4.739A pdb=" N ILE c 95 " --> pdb=" O THR c 137 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N THR c 137 " --> pdb=" O ILE c 95 " (cutoff:3.500A) removed outlier: 6.829A pdb=" N GLY c 59 " --> pdb=" O ILE c 153 " (cutoff:3.500A) Processing sheet with id= AD, first strand: chain 'd' and resid 53 through 56 removed outlier: 4.139A pdb=" N THR d 79 " --> pdb=" O LEU d 56 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N ILE d 93 " --> pdb=" O PHE d 100 " (cutoff:3.500A) removed outlier: 5.059A pdb=" N ILE d 102 " --> pdb=" O THR d 91 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N THR d 91 " --> pdb=" O ILE d 102 " (cutoff:3.500A) removed outlier: 6.842A pdb=" N TYR d 141 " --> pdb=" O THR d 91 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N ILE d 93 " --> pdb=" O THR d 139 " (cutoff:3.500A) removed outlier: 6.508A pdb=" N THR d 139 " --> pdb=" O ILE d 93 " (cutoff:3.500A) removed outlier: 4.951A pdb=" N ILE d 95 " --> pdb=" O THR d 137 " (cutoff:3.500A) removed outlier: 7.250A pdb=" N THR d 137 " --> pdb=" O ILE d 95 " (cutoff:3.500A) removed outlier: 6.638A pdb=" N GLY d 59 " --> pdb=" O ILE d 153 " (cutoff:3.500A) removed outlier: 7.189A pdb=" N GLN d 155 " --> pdb=" O GLY d 59 " (cutoff:3.500A) removed outlier: 7.821A pdb=" N ILE d 61 " --> pdb=" O GLN d 155 " (cutoff:3.500A) Processing sheet with id= AE, first strand: chain 'e' and resid 53 through 56 removed outlier: 4.155A pdb=" N THR e 79 " --> pdb=" O LEU e 56 " (cutoff:3.500A) removed outlier: 4.519A pdb=" N GLU e 120 " --> pdb=" O ASN e 103 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N ILE e 93 " --> pdb=" O PHE e 100 " (cutoff:3.500A) removed outlier: 5.298A pdb=" N ILE e 102 " --> pdb=" O THR e 91 " (cutoff:3.500A) removed outlier: 8.563A pdb=" N THR e 91 " --> pdb=" O ILE e 102 " (cutoff:3.500A) removed outlier: 7.044A pdb=" N TYR e 141 " --> pdb=" O THR e 91 " (cutoff:3.500A) removed outlier: 4.514A pdb=" N ILE e 93 " --> pdb=" O THR e 139 " (cutoff:3.500A) removed outlier: 6.614A pdb=" N THR e 139 " --> pdb=" O ILE e 93 " (cutoff:3.500A) removed outlier: 4.755A pdb=" N ILE e 95 " --> pdb=" O THR e 137 " (cutoff:3.500A) removed outlier: 7.077A pdb=" N THR e 137 " --> pdb=" O ILE e 95 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N GLN e 146 " --> pdb=" O PHE e 142 " (cutoff:3.500A) removed outlier: 6.503A pdb=" N GLY e 59 " --> pdb=" O ILE e 153 " (cutoff:3.500A) Processing sheet with id= AF, first strand: chain 'f' and resid 53 through 55 removed outlier: 4.024A pdb=" N ILE f 93 " --> pdb=" O PHE f 100 " (cutoff:3.500A) removed outlier: 6.047A pdb=" N ILE f 102 " --> pdb=" O THR f 91 " (cutoff:3.500A) removed outlier: 9.730A pdb=" N THR f 91 " --> pdb=" O ILE f 102 " (cutoff:3.500A) removed outlier: 7.055A pdb=" N TYR f 141 " --> pdb=" O THR f 91 " (cutoff:3.500A) removed outlier: 4.619A pdb=" N ILE f 93 " --> pdb=" O THR f 139 " (cutoff:3.500A) removed outlier: 6.722A pdb=" N THR f 139 " --> pdb=" O ILE f 93 " (cutoff:3.500A) removed outlier: 4.726A pdb=" N ILE f 95 " --> pdb=" O THR f 137 " (cutoff:3.500A) removed outlier: 6.706A pdb=" N THR f 137 " --> pdb=" O ILE f 95 " (cutoff:3.500A) removed outlier: 6.847A pdb=" N GLY f 59 " --> pdb=" O ILE f 153 " (cutoff:3.500A) Processing sheet with id= AG, first strand: chain 'g' and resid 53 through 56 removed outlier: 4.165A pdb=" N THR g 79 " --> pdb=" O LEU g 56 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N ILE g 93 " --> pdb=" O PHE g 100 " (cutoff:3.500A) removed outlier: 5.093A pdb=" N ILE g 102 " --> pdb=" O THR g 91 " (cutoff:3.500A) removed outlier: 7.991A pdb=" N THR g 91 " --> pdb=" O ILE g 102 " (cutoff:3.500A) removed outlier: 6.828A pdb=" N TYR g 141 " --> pdb=" O THR g 91 " (cutoff:3.500A) removed outlier: 4.406A pdb=" N ILE g 93 " --> pdb=" O THR g 139 " (cutoff:3.500A) removed outlier: 6.518A pdb=" N THR g 139 " --> pdb=" O ILE g 93 " (cutoff:3.500A) removed outlier: 4.972A pdb=" N ILE g 95 " --> pdb=" O THR g 137 " (cutoff:3.500A) removed outlier: 7.261A pdb=" N THR g 137 " --> pdb=" O ILE g 95 " (cutoff:3.500A) removed outlier: 6.640A pdb=" N GLY g 59 " --> pdb=" O ILE g 153 " (cutoff:3.500A) removed outlier: 7.223A pdb=" N GLN g 155 " --> pdb=" O GLY g 59 " (cutoff:3.500A) removed outlier: 7.848A pdb=" N ILE g 61 " --> pdb=" O GLN g 155 " (cutoff:3.500A) Processing sheet with id= AH, first strand: chain 'h' and resid 53 through 56 removed outlier: 4.210A pdb=" N THR h 79 " --> pdb=" O LEU h 56 " (cutoff:3.500A) removed outlier: 4.602A pdb=" N GLU h 120 " --> pdb=" O ASN h 103 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N ILE h 93 " --> pdb=" O PHE h 100 " (cutoff:3.500A) removed outlier: 5.357A pdb=" N ILE h 102 " --> pdb=" O THR h 91 " (cutoff:3.500A) removed outlier: 8.586A pdb=" N THR h 91 " --> pdb=" O ILE h 102 " (cutoff:3.500A) removed outlier: 7.057A pdb=" N TYR h 141 " --> pdb=" O THR h 91 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N ILE h 93 " --> pdb=" O THR h 139 " (cutoff:3.500A) removed outlier: 6.660A pdb=" N THR h 139 " --> pdb=" O ILE h 93 " (cutoff:3.500A) removed outlier: 4.771A pdb=" N ILE h 95 " --> pdb=" O THR h 137 " (cutoff:3.500A) removed outlier: 7.072A pdb=" N THR h 137 " --> pdb=" O ILE h 95 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N GLN h 146 " --> pdb=" O PHE h 142 " (cutoff:3.500A) removed outlier: 6.500A pdb=" N GLY h 59 " --> pdb=" O ILE h 153 " (cutoff:3.500A) Processing sheet with id= AI, first strand: chain 'i' and resid 53 through 55 removed outlier: 4.020A pdb=" N ILE i 93 " --> pdb=" O PHE i 100 " (cutoff:3.500A) removed outlier: 6.056A pdb=" N ILE i 102 " --> pdb=" O THR i 91 " (cutoff:3.500A) removed outlier: 9.692A pdb=" N THR i 91 " --> pdb=" O ILE i 102 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N TYR i 141 " --> pdb=" O THR i 91 " (cutoff:3.500A) removed outlier: 4.609A pdb=" N ILE i 93 " --> pdb=" O THR i 139 " (cutoff:3.500A) removed outlier: 6.704A pdb=" N THR i 139 " --> pdb=" O ILE i 93 " (cutoff:3.500A) removed outlier: 4.726A pdb=" N ILE i 95 " --> pdb=" O THR i 137 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N THR i 137 " --> pdb=" O ILE i 95 " (cutoff:3.500A) removed outlier: 6.828A pdb=" N GLY i 59 " --> pdb=" O ILE i 153 " (cutoff:3.500A) Processing sheet with id= AJ, first strand: chain 'j' and resid 53 through 56 removed outlier: 4.138A pdb=" N THR j 79 " --> pdb=" O LEU j 56 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ILE j 93 " --> pdb=" O PHE j 100 " (cutoff:3.500A) removed outlier: 5.074A pdb=" N ILE j 102 " --> pdb=" O THR j 91 " (cutoff:3.500A) removed outlier: 8.023A pdb=" N THR j 91 " --> pdb=" O ILE j 102 " (cutoff:3.500A) removed outlier: 6.821A pdb=" N TYR j 141 " --> pdb=" O THR j 91 " (cutoff:3.500A) removed outlier: 4.399A pdb=" N ILE j 93 " --> pdb=" O THR j 139 " (cutoff:3.500A) removed outlier: 6.505A pdb=" N THR j 139 " --> pdb=" O ILE j 93 " (cutoff:3.500A) removed outlier: 4.949A pdb=" N ILE j 95 " --> pdb=" O THR j 137 " (cutoff:3.500A) removed outlier: 7.230A pdb=" N THR j 137 " --> pdb=" O ILE j 95 " (cutoff:3.500A) removed outlier: 6.633A pdb=" N GLY j 59 " --> pdb=" O ILE j 153 " (cutoff:3.500A) removed outlier: 7.199A pdb=" N GLN j 155 " --> pdb=" O GLY j 59 " (cutoff:3.500A) removed outlier: 7.825A pdb=" N ILE j 61 " --> pdb=" O GLN j 155 " (cutoff:3.500A) Processing sheet with id= AK, first strand: chain 'k' and resid 53 through 56 removed outlier: 4.215A pdb=" N THR k 79 " --> pdb=" O LEU k 56 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N ILE k 93 " --> pdb=" O PHE k 100 " (cutoff:3.500A) removed outlier: 5.557A pdb=" N ILE k 102 " --> pdb=" O THR k 91 " (cutoff:3.500A) removed outlier: 8.849A pdb=" N THR k 91 " --> pdb=" O ILE k 102 " (cutoff:3.500A) removed outlier: 7.042A pdb=" N TYR k 141 " --> pdb=" O THR k 91 " (cutoff:3.500A) removed outlier: 4.541A pdb=" N ILE k 93 " --> pdb=" O THR k 139 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N THR k 139 " --> pdb=" O ILE k 93 " (cutoff:3.500A) removed outlier: 4.767A pdb=" N ILE k 95 " --> pdb=" O THR k 137 " (cutoff:3.500A) removed outlier: 7.087A pdb=" N THR k 137 " --> pdb=" O ILE k 95 " (cutoff:3.500A) removed outlier: 6.495A pdb=" N GLY k 59 " --> pdb=" O ILE k 153 " (cutoff:3.500A) Processing sheet with id= AL, first strand: chain 'l' and resid 53 through 56 removed outlier: 4.087A pdb=" N THR l 79 " --> pdb=" O LEU l 56 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N ILE l 93 " --> pdb=" O PHE l 100 " (cutoff:3.500A) removed outlier: 6.048A pdb=" N ILE l 102 " --> pdb=" O THR l 91 " (cutoff:3.500A) removed outlier: 9.687A pdb=" N THR l 91 " --> pdb=" O ILE l 102 " (cutoff:3.500A) removed outlier: 7.054A pdb=" N TYR l 141 " --> pdb=" O THR l 91 " (cutoff:3.500A) removed outlier: 4.607A pdb=" N ILE l 93 " --> pdb=" O THR l 139 " (cutoff:3.500A) removed outlier: 6.722A pdb=" N THR l 139 " --> pdb=" O ILE l 93 " (cutoff:3.500A) removed outlier: 4.727A pdb=" N ILE l 95 " --> pdb=" O THR l 137 " (cutoff:3.500A) removed outlier: 6.703A pdb=" N THR l 137 " --> pdb=" O ILE l 95 " (cutoff:3.500A) removed outlier: 6.819A pdb=" N GLY l 59 " --> pdb=" O ILE l 153 " (cutoff:3.500A) Processing sheet with id= AM, first strand: chain 'm' and resid 53 through 56 removed outlier: 4.158A pdb=" N THR m 79 " --> pdb=" O LEU m 56 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N ILE m 93 " --> pdb=" O PHE m 100 " (cutoff:3.500A) removed outlier: 5.091A pdb=" N ILE m 102 " --> pdb=" O THR m 91 " (cutoff:3.500A) removed outlier: 8.034A pdb=" N THR m 91 " --> pdb=" O ILE m 102 " (cutoff:3.500A) removed outlier: 6.834A pdb=" N TYR m 141 " --> pdb=" O THR m 91 " (cutoff:3.500A) removed outlier: 4.393A pdb=" N ILE m 93 " --> pdb=" O THR m 139 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N THR m 139 " --> pdb=" O ILE m 93 " (cutoff:3.500A) removed outlier: 4.957A pdb=" N ILE m 95 " --> pdb=" O THR m 137 " (cutoff:3.500A) removed outlier: 7.248A pdb=" N THR m 137 " --> pdb=" O ILE m 95 " (cutoff:3.500A) removed outlier: 6.622A pdb=" N GLY m 59 " --> pdb=" O ILE m 153 " (cutoff:3.500A) removed outlier: 7.217A pdb=" N GLN m 155 " --> pdb=" O GLY m 59 " (cutoff:3.500A) removed outlier: 7.855A pdb=" N ILE m 61 " --> pdb=" O GLN m 155 " (cutoff:3.500A) Processing sheet with id= AN, first strand: chain 'n' and resid 53 through 56 removed outlier: 4.140A pdb=" N THR n 79 " --> pdb=" O LEU n 56 " (cutoff:3.500A) removed outlier: 4.593A pdb=" N GLU n 120 " --> pdb=" O ASN n 103 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N ILE n 93 " --> pdb=" O PHE n 100 " (cutoff:3.500A) removed outlier: 5.362A pdb=" N ILE n 102 " --> pdb=" O THR n 91 " (cutoff:3.500A) removed outlier: 8.604A pdb=" N THR n 91 " --> pdb=" O ILE n 102 " (cutoff:3.500A) removed outlier: 7.041A pdb=" N TYR n 141 " --> pdb=" O THR n 91 " (cutoff:3.500A) removed outlier: 4.553A pdb=" N ILE n 93 " --> pdb=" O THR n 139 " (cutoff:3.500A) removed outlier: 6.652A pdb=" N THR n 139 " --> pdb=" O ILE n 93 " (cutoff:3.500A) removed outlier: 4.775A pdb=" N ILE n 95 " --> pdb=" O THR n 137 " (cutoff:3.500A) removed outlier: 7.089A pdb=" N THR n 137 " --> pdb=" O ILE n 95 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N GLN n 146 " --> pdb=" O PHE n 142 " (cutoff:3.500A) removed outlier: 6.474A pdb=" N GLY n 59 " --> pdb=" O ILE n 153 " (cutoff:3.500A) Processing sheet with id= AO, first strand: chain 'o' and resid 53 through 55 removed outlier: 4.039A pdb=" N ILE o 93 " --> pdb=" O PHE o 100 " (cutoff:3.500A) removed outlier: 6.054A pdb=" N ILE o 102 " --> pdb=" O THR o 91 " (cutoff:3.500A) removed outlier: 9.697A pdb=" N THR o 91 " --> pdb=" O ILE o 102 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N TYR o 141 " --> pdb=" O THR o 91 " (cutoff:3.500A) removed outlier: 4.612A pdb=" N ILE o 93 " --> pdb=" O THR o 139 " (cutoff:3.500A) removed outlier: 6.713A pdb=" N THR o 139 " --> pdb=" O ILE o 93 " (cutoff:3.500A) removed outlier: 4.716A pdb=" N ILE o 95 " --> pdb=" O THR o 137 " (cutoff:3.500A) removed outlier: 6.709A pdb=" N THR o 137 " --> pdb=" O ILE o 95 " (cutoff:3.500A) removed outlier: 6.825A pdb=" N GLY o 59 " --> pdb=" O ILE o 153 " (cutoff:3.500A) Processing sheet with id= AP, first strand: chain 'p' and resid 53 through 56 removed outlier: 4.126A pdb=" N THR p 79 " --> pdb=" O LEU p 56 " (cutoff:3.500A) removed outlier: 4.564A pdb=" N GLU p 120 " --> pdb=" O ASN p 103 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ILE p 93 " --> pdb=" O PHE p 100 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N ILE p 102 " --> pdb=" O THR p 91 " (cutoff:3.500A) removed outlier: 8.009A pdb=" N THR p 91 " --> pdb=" O ILE p 102 " (cutoff:3.500A) removed outlier: 6.826A pdb=" N TYR p 141 " --> pdb=" O THR p 91 " (cutoff:3.500A) removed outlier: 4.386A pdb=" N ILE p 93 " --> pdb=" O THR p 139 " (cutoff:3.500A) removed outlier: 6.505A pdb=" N THR p 139 " --> pdb=" O ILE p 93 " (cutoff:3.500A) removed outlier: 4.961A pdb=" N ILE p 95 " --> pdb=" O THR p 137 " (cutoff:3.500A) removed outlier: 7.261A pdb=" N THR p 137 " --> pdb=" O ILE p 95 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N GLY p 59 " --> pdb=" O ILE p 153 " (cutoff:3.500A) removed outlier: 7.194A pdb=" N GLN p 155 " --> pdb=" O GLY p 59 " (cutoff:3.500A) removed outlier: 7.823A pdb=" N ILE p 61 " --> pdb=" O GLN p 155 " (cutoff:3.500A) Processing sheet with id= AQ, first strand: chain 'q' and resid 53 through 56 removed outlier: 4.179A pdb=" N THR q 79 " --> pdb=" O LEU q 56 " (cutoff:3.500A) removed outlier: 4.605A pdb=" N GLU q 120 " --> pdb=" O ASN q 103 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N ILE q 93 " --> pdb=" O PHE q 100 " (cutoff:3.500A) removed outlier: 5.362A pdb=" N ILE q 102 " --> pdb=" O THR q 91 " (cutoff:3.500A) removed outlier: 8.608A pdb=" N THR q 91 " --> pdb=" O ILE q 102 " (cutoff:3.500A) removed outlier: 6.996A pdb=" N TYR q 141 " --> pdb=" O THR q 91 " (cutoff:3.500A) removed outlier: 4.561A pdb=" N ILE q 93 " --> pdb=" O THR q 139 " (cutoff:3.500A) removed outlier: 6.661A pdb=" N THR q 139 " --> pdb=" O ILE q 93 " (cutoff:3.500A) removed outlier: 4.779A pdb=" N ILE q 95 " --> pdb=" O THR q 137 " (cutoff:3.500A) removed outlier: 7.096A pdb=" N THR q 137 " --> pdb=" O ILE q 95 " (cutoff:3.500A) removed outlier: 6.502A pdb=" N GLY q 59 " --> pdb=" O ILE q 153 " (cutoff:3.500A) Processing sheet with id= AR, first strand: chain 'r' and resid 53 through 55 removed outlier: 4.018A pdb=" N ILE r 93 " --> pdb=" O PHE r 100 " (cutoff:3.500A) removed outlier: 6.061A pdb=" N ILE r 102 " --> pdb=" O THR r 91 " (cutoff:3.500A) removed outlier: 9.699A pdb=" N THR r 91 " --> pdb=" O ILE r 102 " (cutoff:3.500A) removed outlier: 7.066A pdb=" N TYR r 141 " --> pdb=" O THR r 91 " (cutoff:3.500A) removed outlier: 4.609A pdb=" N ILE r 93 " --> pdb=" O THR r 139 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR r 139 " --> pdb=" O ILE r 93 " (cutoff:3.500A) removed outlier: 4.628A pdb=" N ILE r 95 " --> pdb=" O THR r 137 " (cutoff:3.500A) removed outlier: 6.651A pdb=" N THR r 137 " --> pdb=" O ILE r 95 " (cutoff:3.500A) removed outlier: 6.832A pdb=" N GLY r 59 " --> pdb=" O ILE r 153 " (cutoff:3.500A) Processing sheet with id= AS, first strand: chain 's' and resid 53 through 56 removed outlier: 4.137A pdb=" N THR s 79 " --> pdb=" O LEU s 56 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ILE s 93 " --> pdb=" O PHE s 100 " (cutoff:3.500A) removed outlier: 5.080A pdb=" N ILE s 102 " --> pdb=" O THR s 91 " (cutoff:3.500A) removed outlier: 7.961A pdb=" N THR s 91 " --> pdb=" O ILE s 102 " (cutoff:3.500A) removed outlier: 6.839A pdb=" N TYR s 141 " --> pdb=" O THR s 91 " (cutoff:3.500A) removed outlier: 4.400A pdb=" N ILE s 93 " --> pdb=" O THR s 139 " (cutoff:3.500A) removed outlier: 6.505A pdb=" N THR s 139 " --> pdb=" O ILE s 93 " (cutoff:3.500A) removed outlier: 4.954A pdb=" N ILE s 95 " --> pdb=" O THR s 137 " (cutoff:3.500A) removed outlier: 7.245A pdb=" N THR s 137 " --> pdb=" O ILE s 95 " (cutoff:3.500A) removed outlier: 6.634A pdb=" N GLY s 59 " --> pdb=" O ILE s 153 " (cutoff:3.500A) removed outlier: 7.189A pdb=" N GLN s 155 " --> pdb=" O GLY s 59 " (cutoff:3.500A) removed outlier: 7.835A pdb=" N ILE s 61 " --> pdb=" O GLN s 155 " (cutoff:3.500A) Processing sheet with id= AT, first strand: chain 't' and resid 53 through 56 removed outlier: 4.220A pdb=" N THR t 79 " --> pdb=" O LEU t 56 " (cutoff:3.500A) removed outlier: 4.597A pdb=" N GLU t 120 " --> pdb=" O ASN t 103 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N ILE t 93 " --> pdb=" O PHE t 100 " (cutoff:3.500A) removed outlier: 5.353A pdb=" N ILE t 102 " --> pdb=" O THR t 91 " (cutoff:3.500A) removed outlier: 8.568A pdb=" N THR t 91 " --> pdb=" O ILE t 102 " (cutoff:3.500A) removed outlier: 7.047A pdb=" N TYR t 141 " --> pdb=" O THR t 91 " (cutoff:3.500A) removed outlier: 4.552A pdb=" N ILE t 93 " --> pdb=" O THR t 139 " (cutoff:3.500A) removed outlier: 6.639A pdb=" N THR t 139 " --> pdb=" O ILE t 93 " (cutoff:3.500A) removed outlier: 4.763A pdb=" N ILE t 95 " --> pdb=" O THR t 137 " (cutoff:3.500A) removed outlier: 7.085A pdb=" N THR t 137 " --> pdb=" O ILE t 95 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N GLN t 146 " --> pdb=" O PHE t 142 " (cutoff:3.500A) removed outlier: 6.519A pdb=" N GLY t 59 " --> pdb=" O ILE t 153 " (cutoff:3.500A) Processing sheet with id= AU, first strand: chain 'u' and resid 53 through 55 removed outlier: 4.029A pdb=" N ILE u 93 " --> pdb=" O PHE u 100 " (cutoff:3.500A) removed outlier: 6.052A pdb=" N ILE u 102 " --> pdb=" O THR u 91 " (cutoff:3.500A) removed outlier: 9.677A pdb=" N THR u 91 " --> pdb=" O ILE u 102 " (cutoff:3.500A) removed outlier: 7.057A pdb=" N TYR u 141 " --> pdb=" O THR u 91 " (cutoff:3.500A) removed outlier: 4.618A pdb=" N ILE u 93 " --> pdb=" O THR u 139 " (cutoff:3.500A) removed outlier: 6.711A pdb=" N THR u 139 " --> pdb=" O ILE u 93 " (cutoff:3.500A) removed outlier: 4.745A pdb=" N ILE u 95 " --> pdb=" O THR u 137 " (cutoff:3.500A) removed outlier: 6.726A pdb=" N THR u 137 " --> pdb=" O ILE u 95 " (cutoff:3.500A) removed outlier: 6.823A pdb=" N GLY u 59 " --> pdb=" O ILE u 153 " (cutoff:3.500A) Processing sheet with id= AV, first strand: chain 'v' and resid 53 through 56 removed outlier: 4.141A pdb=" N THR v 79 " --> pdb=" O LEU v 56 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N ILE v 93 " --> pdb=" O PHE v 100 " (cutoff:3.500A) removed outlier: 5.092A pdb=" N ILE v 102 " --> pdb=" O THR v 91 " (cutoff:3.500A) removed outlier: 8.034A pdb=" N THR v 91 " --> pdb=" O ILE v 102 " (cutoff:3.500A) removed outlier: 6.827A pdb=" N TYR v 141 " --> pdb=" O THR v 91 " (cutoff:3.500A) removed outlier: 4.395A pdb=" N ILE v 93 " --> pdb=" O THR v 139 " (cutoff:3.500A) removed outlier: 6.505A pdb=" N THR v 139 " --> pdb=" O ILE v 93 " (cutoff:3.500A) removed outlier: 4.963A pdb=" N ILE v 95 " --> pdb=" O THR v 137 " (cutoff:3.500A) removed outlier: 7.250A pdb=" N THR v 137 " --> pdb=" O ILE v 95 " (cutoff:3.500A) removed outlier: 6.593A pdb=" N GLY v 59 " --> pdb=" O ILE v 153 " (cutoff:3.500A) removed outlier: 7.221A pdb=" N GLN v 155 " --> pdb=" O GLY v 59 " (cutoff:3.500A) removed outlier: 7.860A pdb=" N ILE v 61 " --> pdb=" O GLN v 155 " (cutoff:3.500A) Processing sheet with id= AW, first strand: chain 'w' and resid 53 through 56 removed outlier: 4.148A pdb=" N THR w 79 " --> pdb=" O LEU w 56 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N ILE w 93 " --> pdb=" O PHE w 100 " (cutoff:3.500A) removed outlier: 5.567A pdb=" N ILE w 102 " --> pdb=" O THR w 91 " (cutoff:3.500A) removed outlier: 8.853A pdb=" N THR w 91 " --> pdb=" O ILE w 102 " (cutoff:3.500A) removed outlier: 7.054A pdb=" N TYR w 141 " --> pdb=" O THR w 91 " (cutoff:3.500A) removed outlier: 4.576A pdb=" N ILE w 93 " --> pdb=" O THR w 139 " (cutoff:3.500A) removed outlier: 6.678A pdb=" N THR w 139 " --> pdb=" O ILE w 93 " (cutoff:3.500A) removed outlier: 4.763A pdb=" N ILE w 95 " --> pdb=" O THR w 137 " (cutoff:3.500A) removed outlier: 7.078A pdb=" N THR w 137 " --> pdb=" O ILE w 95 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N GLN w 146 " --> pdb=" O PHE w 142 " (cutoff:3.500A) removed outlier: 6.484A pdb=" N GLY w 59 " --> pdb=" O ILE w 153 " (cutoff:3.500A) Processing sheet with id= AX, first strand: chain 'x' and resid 53 through 55 removed outlier: 4.033A pdb=" N ILE x 93 " --> pdb=" O PHE x 100 " (cutoff:3.500A) removed outlier: 6.058A pdb=" N ILE x 102 " --> pdb=" O THR x 91 " (cutoff:3.500A) removed outlier: 9.699A pdb=" N THR x 91 " --> pdb=" O ILE x 102 " (cutoff:3.500A) removed outlier: 7.062A pdb=" N TYR x 141 " --> pdb=" O THR x 91 " (cutoff:3.500A) removed outlier: 4.616A pdb=" N ILE x 93 " --> pdb=" O THR x 139 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR x 139 " --> pdb=" O ILE x 93 " (cutoff:3.500A) removed outlier: 4.725A pdb=" N ILE x 95 " --> pdb=" O THR x 137 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR x 137 " --> pdb=" O ILE x 95 " (cutoff:3.500A) removed outlier: 6.828A pdb=" N GLY x 59 " --> pdb=" O ILE x 153 " (cutoff:3.500A) Processing sheet with id= AY, first strand: chain 'y' and resid 53 through 56 removed outlier: 4.119A pdb=" N THR y 79 " --> pdb=" O LEU y 56 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N ILE y 93 " --> pdb=" O PHE y 100 " (cutoff:3.500A) removed outlier: 5.110A pdb=" N ILE y 102 " --> pdb=" O THR y 91 " (cutoff:3.500A) removed outlier: 8.038A pdb=" N THR y 91 " --> pdb=" O ILE y 102 " (cutoff:3.500A) removed outlier: 6.834A pdb=" N TYR y 141 " --> pdb=" O THR y 91 " (cutoff:3.500A) removed outlier: 4.391A pdb=" N ILE y 93 " --> pdb=" O THR y 139 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N THR y 139 " --> pdb=" O ILE y 93 " (cutoff:3.500A) removed outlier: 4.945A pdb=" N ILE y 95 " --> pdb=" O THR y 137 " (cutoff:3.500A) removed outlier: 7.235A pdb=" N THR y 137 " --> pdb=" O ILE y 95 " (cutoff:3.500A) removed outlier: 6.640A pdb=" N GLY y 59 " --> pdb=" O ILE y 153 " (cutoff:3.500A) removed outlier: 7.201A pdb=" N GLN y 155 " --> pdb=" O GLY y 59 " (cutoff:3.500A) removed outlier: 7.827A pdb=" N ILE y 61 " --> pdb=" O GLN y 155 " (cutoff:3.500A) Processing sheet with id= AZ, first strand: chain 'z' and resid 53 through 56 removed outlier: 4.198A pdb=" N THR z 79 " --> pdb=" O LEU z 56 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N GLU z 120 " --> pdb=" O ASN z 103 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N ILE z 93 " --> pdb=" O PHE z 100 " (cutoff:3.500A) removed outlier: 5.315A pdb=" N ILE z 102 " --> pdb=" O THR z 91 " (cutoff:3.500A) removed outlier: 8.620A pdb=" N THR z 91 " --> pdb=" O ILE z 102 " (cutoff:3.500A) removed outlier: 6.995A pdb=" N TYR z 141 " --> pdb=" O THR z 91 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N ILE z 93 " --> pdb=" O THR z 139 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N THR z 139 " --> pdb=" O ILE z 93 " (cutoff:3.500A) removed outlier: 4.760A pdb=" N ILE z 95 " --> pdb=" O THR z 137 " (cutoff:3.500A) removed outlier: 7.098A pdb=" N THR z 137 " --> pdb=" O ILE z 95 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N GLN z 146 " --> pdb=" O PHE z 142 " (cutoff:3.500A) removed outlier: 6.485A pdb=" N GLY z 59 " --> pdb=" O ILE z 153 " (cutoff:3.500A) Processing sheet with id= BA, first strand: chain '1' and resid 53 through 55 removed outlier: 4.034A pdb=" N ILE 1 93 " --> pdb=" O PHE 1 100 " (cutoff:3.500A) removed outlier: 6.064A pdb=" N ILE 1 102 " --> pdb=" O THR 1 91 " (cutoff:3.500A) removed outlier: 9.688A pdb=" N THR 1 91 " --> pdb=" O ILE 1 102 " (cutoff:3.500A) removed outlier: 7.066A pdb=" N TYR 1 141 " --> pdb=" O THR 1 91 " (cutoff:3.500A) removed outlier: 4.621A pdb=" N ILE 1 93 " --> pdb=" O THR 1 139 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N THR 1 139 " --> pdb=" O ILE 1 93 " (cutoff:3.500A) removed outlier: 4.724A pdb=" N ILE 1 95 " --> pdb=" O THR 1 137 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR 1 137 " --> pdb=" O ILE 1 95 " (cutoff:3.500A) removed outlier: 6.845A pdb=" N GLY 1 59 " --> pdb=" O ILE 1 153 " (cutoff:3.500A) Processing sheet with id= BB, first strand: chain '2' and resid 53 through 56 removed outlier: 4.155A pdb=" N THR 2 79 " --> pdb=" O LEU 2 56 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N ILE 2 93 " --> pdb=" O PHE 2 100 " (cutoff:3.500A) removed outlier: 5.077A pdb=" N ILE 2 102 " --> pdb=" O THR 2 91 " (cutoff:3.500A) removed outlier: 8.015A pdb=" N THR 2 91 " --> pdb=" O ILE 2 102 " (cutoff:3.500A) removed outlier: 6.810A pdb=" N TYR 2 141 " --> pdb=" O THR 2 91 " (cutoff:3.500A) removed outlier: 4.401A pdb=" N ILE 2 93 " --> pdb=" O THR 2 139 " (cutoff:3.500A) removed outlier: 6.500A pdb=" N THR 2 139 " --> pdb=" O ILE 2 93 " (cutoff:3.500A) removed outlier: 4.942A pdb=" N ILE 2 95 " --> pdb=" O THR 2 137 " (cutoff:3.500A) removed outlier: 7.229A pdb=" N THR 2 137 " --> pdb=" O ILE 2 95 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N GLY 2 59 " --> pdb=" O ILE 2 153 " (cutoff:3.500A) removed outlier: 7.191A pdb=" N GLN 2 155 " --> pdb=" O GLY 2 59 " (cutoff:3.500A) removed outlier: 7.825A pdb=" N ILE 2 61 " --> pdb=" O GLN 2 155 " (cutoff:3.500A) Processing sheet with id= BC, first strand: chain '3' and resid 53 through 56 removed outlier: 4.158A pdb=" N THR 3 79 " --> pdb=" O LEU 3 56 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N ILE 3 93 " --> pdb=" O PHE 3 100 " (cutoff:3.500A) removed outlier: 5.561A pdb=" N ILE 3 102 " --> pdb=" O THR 3 91 " (cutoff:3.500A) removed outlier: 8.833A pdb=" N THR 3 91 " --> pdb=" O ILE 3 102 " (cutoff:3.500A) removed outlier: 6.992A pdb=" N TYR 3 141 " --> pdb=" O THR 3 91 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N ILE 3 93 " --> pdb=" O THR 3 139 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N THR 3 139 " --> pdb=" O ILE 3 93 " (cutoff:3.500A) removed outlier: 4.776A pdb=" N ILE 3 95 " --> pdb=" O THR 3 137 " (cutoff:3.500A) removed outlier: 7.083A pdb=" N THR 3 137 " --> pdb=" O ILE 3 95 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N GLN 3 146 " --> pdb=" O PHE 3 142 " (cutoff:3.500A) removed outlier: 6.499A pdb=" N GLY 3 59 " --> pdb=" O ILE 3 153 " (cutoff:3.500A) Processing sheet with id= BD, first strand: chain '4' and resid 53 through 55 removed outlier: 4.041A pdb=" N ILE 4 93 " --> pdb=" O PHE 4 100 " (cutoff:3.500A) removed outlier: 6.066A pdb=" N ILE 4 102 " --> pdb=" O THR 4 91 " (cutoff:3.500A) removed outlier: 9.703A pdb=" N THR 4 91 " --> pdb=" O ILE 4 102 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N TYR 4 141 " --> pdb=" O THR 4 91 " (cutoff:3.500A) removed outlier: 4.607A pdb=" N ILE 4 93 " --> pdb=" O THR 4 139 " (cutoff:3.500A) removed outlier: 6.695A pdb=" N THR 4 139 " --> pdb=" O ILE 4 93 " (cutoff:3.500A) removed outlier: 4.685A pdb=" N ILE 4 95 " --> pdb=" O THR 4 137 " (cutoff:3.500A) removed outlier: 6.705A pdb=" N THR 4 137 " --> pdb=" O ILE 4 95 " (cutoff:3.500A) removed outlier: 6.859A pdb=" N GLY 4 59 " --> pdb=" O ILE 4 153 " (cutoff:3.500A) Processing sheet with id= BE, first strand: chain '5' and resid 53 through 56 removed outlier: 4.133A pdb=" N THR 5 79 " --> pdb=" O LEU 5 56 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N ILE 5 93 " --> pdb=" O PHE 5 100 " (cutoff:3.500A) removed outlier: 5.092A pdb=" N ILE 5 102 " --> pdb=" O THR 5 91 " (cutoff:3.500A) removed outlier: 7.993A pdb=" N THR 5 91 " --> pdb=" O ILE 5 102 " (cutoff:3.500A) removed outlier: 6.814A pdb=" N TYR 5 141 " --> pdb=" O THR 5 91 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE 5 93 " --> pdb=" O THR 5 139 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N THR 5 139 " --> pdb=" O ILE 5 93 " (cutoff:3.500A) removed outlier: 4.940A pdb=" N ILE 5 95 " --> pdb=" O THR 5 137 " (cutoff:3.500A) removed outlier: 7.223A pdb=" N THR 5 137 " --> pdb=" O ILE 5 95 " (cutoff:3.500A) removed outlier: 6.632A pdb=" N GLY 5 59 " --> pdb=" O ILE 5 153 " (cutoff:3.500A) removed outlier: 7.200A pdb=" N GLN 5 155 " --> pdb=" O GLY 5 59 " (cutoff:3.500A) removed outlier: 7.832A pdb=" N ILE 5 61 " --> pdb=" O GLN 5 155 " (cutoff:3.500A) Processing sheet with id= BF, first strand: chain '6' and resid 53 through 56 removed outlier: 4.199A pdb=" N THR 6 79 " --> pdb=" O LEU 6 56 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N ILE 6 93 " --> pdb=" O PHE 6 100 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N ILE 6 102 " --> pdb=" O THR 6 91 " (cutoff:3.500A) removed outlier: 8.813A pdb=" N THR 6 91 " --> pdb=" O ILE 6 102 " (cutoff:3.500A) removed outlier: 7.047A pdb=" N TYR 6 141 " --> pdb=" O THR 6 91 " (cutoff:3.500A) removed outlier: 4.548A pdb=" N ILE 6 93 " --> pdb=" O THR 6 139 " (cutoff:3.500A) removed outlier: 6.648A pdb=" N THR 6 139 " --> pdb=" O ILE 6 93 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N ILE 6 95 " --> pdb=" O THR 6 137 " (cutoff:3.500A) removed outlier: 7.099A pdb=" N THR 6 137 " --> pdb=" O ILE 6 95 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N GLN 6 146 " --> pdb=" O PHE 6 142 " (cutoff:3.500A) removed outlier: 6.504A pdb=" N GLY 6 59 " --> pdb=" O ILE 6 153 " (cutoff:3.500A) Processing sheet with id= BG, first strand: chain '7' and resid 53 through 55 removed outlier: 4.028A pdb=" N ILE 7 93 " --> pdb=" O PHE 7 100 " (cutoff:3.500A) removed outlier: 6.065A pdb=" N ILE 7 102 " --> pdb=" O THR 7 91 " (cutoff:3.500A) removed outlier: 9.712A pdb=" N THR 7 91 " --> pdb=" O ILE 7 102 " (cutoff:3.500A) removed outlier: 7.062A pdb=" N TYR 7 141 " --> pdb=" O THR 7 91 " (cutoff:3.500A) removed outlier: 4.613A pdb=" N ILE 7 93 " --> pdb=" O THR 7 139 " (cutoff:3.500A) removed outlier: 6.713A pdb=" N THR 7 139 " --> pdb=" O ILE 7 93 " (cutoff:3.500A) removed outlier: 4.727A pdb=" N ILE 7 95 " --> pdb=" O THR 7 137 " (cutoff:3.500A) removed outlier: 6.733A pdb=" N THR 7 137 " --> pdb=" O ILE 7 95 " (cutoff:3.500A) removed outlier: 6.827A pdb=" N GLY 7 59 " --> pdb=" O ILE 7 153 " (cutoff:3.500A) Processing sheet with id= BH, first strand: chain '8' and resid 53 through 56 removed outlier: 4.134A pdb=" N THR 8 79 " --> pdb=" O LEU 8 56 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ILE 8 93 " --> pdb=" O PHE 8 100 " (cutoff:3.500A) removed outlier: 5.126A pdb=" N ILE 8 102 " --> pdb=" O THR 8 91 " (cutoff:3.500A) removed outlier: 8.063A pdb=" N THR 8 91 " --> pdb=" O ILE 8 102 " (cutoff:3.500A) removed outlier: 6.831A pdb=" N TYR 8 141 " --> pdb=" O THR 8 91 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N ILE 8 93 " --> pdb=" O THR 8 139 " (cutoff:3.500A) removed outlier: 6.508A pdb=" N THR 8 139 " --> pdb=" O ILE 8 93 " (cutoff:3.500A) removed outlier: 4.961A pdb=" N ILE 8 95 " --> pdb=" O THR 8 137 " (cutoff:3.500A) removed outlier: 7.237A pdb=" N THR 8 137 " --> pdb=" O ILE 8 95 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N GLY 8 59 " --> pdb=" O ILE 8 153 " (cutoff:3.500A) removed outlier: 7.233A pdb=" N GLN 8 155 " --> pdb=" O GLY 8 59 " (cutoff:3.500A) removed outlier: 7.857A pdb=" N ILE 8 61 " --> pdb=" O GLN 8 155 " (cutoff:3.500A) Processing sheet with id= BI, first strand: chain '9' and resid 53 through 56 removed outlier: 4.176A pdb=" N THR 9 79 " --> pdb=" O LEU 9 56 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N ILE 9 93 " --> pdb=" O PHE 9 100 " (cutoff:3.500A) removed outlier: 5.526A pdb=" N ILE 9 102 " --> pdb=" O THR 9 91 " (cutoff:3.500A) removed outlier: 8.817A pdb=" N THR 9 91 " --> pdb=" O ILE 9 102 " (cutoff:3.500A) removed outlier: 7.021A pdb=" N TYR 9 141 " --> pdb=" O THR 9 91 " (cutoff:3.500A) removed outlier: 4.563A pdb=" N ILE 9 93 " --> pdb=" O THR 9 139 " (cutoff:3.500A) removed outlier: 6.678A pdb=" N THR 9 139 " --> pdb=" O ILE 9 93 " (cutoff:3.500A) removed outlier: 4.765A pdb=" N ILE 9 95 " --> pdb=" O THR 9 137 " (cutoff:3.500A) removed outlier: 7.066A pdb=" N THR 9 137 " --> pdb=" O ILE 9 95 " (cutoff:3.500A) removed outlier: 6.475A pdb=" N GLY 9 59 " --> pdb=" O ILE 9 153 " (cutoff:3.500A) Processing sheet with id= BJ, first strand: chain '0' and resid 53 through 55 removed outlier: 4.031A pdb=" N ILE 0 93 " --> pdb=" O PHE 0 100 " (cutoff:3.500A) removed outlier: 6.065A pdb=" N ILE 0 102 " --> pdb=" O THR 0 91 " (cutoff:3.500A) removed outlier: 9.721A pdb=" N THR 0 91 " --> pdb=" O ILE 0 102 " (cutoff:3.500A) removed outlier: 7.054A pdb=" N TYR 0 141 " --> pdb=" O THR 0 91 " (cutoff:3.500A) removed outlier: 4.605A pdb=" N ILE 0 93 " --> pdb=" O THR 0 139 " (cutoff:3.500A) removed outlier: 6.712A pdb=" N THR 0 139 " --> pdb=" O ILE 0 93 " (cutoff:3.500A) removed outlier: 4.732A pdb=" N ILE 0 95 " --> pdb=" O THR 0 137 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR 0 137 " --> pdb=" O ILE 0 95 " (cutoff:3.500A) removed outlier: 6.834A pdb=" N GLY 0 59 " --> pdb=" O ILE 0 153 " (cutoff:3.500A) Processing sheet with id= BK, first strand: chain 'LA' and resid 53 through 56 removed outlier: 4.132A pdb=" N THRLA 79 " --> pdb=" O LEULA 56 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N ILELA 93 " --> pdb=" O PHELA 100 " (cutoff:3.500A) removed outlier: 5.084A pdb=" N ILELA 102 " --> pdb=" O THRLA 91 " (cutoff:3.500A) removed outlier: 8.018A pdb=" N THRLA 91 " --> pdb=" O ILELA 102 " (cutoff:3.500A) removed outlier: 6.839A pdb=" N TYRLA 141 " --> pdb=" O THRLA 91 " (cutoff:3.500A) removed outlier: 4.395A pdb=" N ILELA 93 " --> pdb=" O THRLA 139 " (cutoff:3.500A) removed outlier: 6.502A pdb=" N THRLA 139 " --> pdb=" O ILELA 93 " (cutoff:3.500A) removed outlier: 4.952A pdb=" N ILELA 95 " --> pdb=" O THRLA 137 " (cutoff:3.500A) removed outlier: 7.237A pdb=" N THRLA 137 " --> pdb=" O ILELA 95 " (cutoff:3.500A) removed outlier: 6.619A pdb=" N GLYLA 59 " --> pdb=" O ILELA 153 " (cutoff:3.500A) removed outlier: 7.226A pdb=" N GLNLA 155 " --> pdb=" O GLYLA 59 " (cutoff:3.500A) removed outlier: 7.859A pdb=" N ILELA 61 " --> pdb=" O GLNLA 155 " (cutoff:3.500A) Processing sheet with id= BL, first strand: chain 'LB' and resid 53 through 56 removed outlier: 4.178A pdb=" N THRLB 79 " --> pdb=" O LEULB 56 " (cutoff:3.500A) removed outlier: 4.540A pdb=" N GLULB 120 " --> pdb=" O ASNLB 103 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N ILELB 93 " --> pdb=" O PHELB 100 " (cutoff:3.500A) removed outlier: 5.323A pdb=" N ILELB 102 " --> pdb=" O THRLB 91 " (cutoff:3.500A) removed outlier: 8.579A pdb=" N THRLB 91 " --> pdb=" O ILELB 102 " (cutoff:3.500A) removed outlier: 6.992A pdb=" N TYRLB 141 " --> pdb=" O THRLB 91 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N ILELB 93 " --> pdb=" O THRLB 139 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N THRLB 139 " --> pdb=" O ILELB 93 " (cutoff:3.500A) removed outlier: 4.777A pdb=" N ILELB 95 " --> pdb=" O THRLB 137 " (cutoff:3.500A) removed outlier: 7.107A pdb=" N THRLB 137 " --> pdb=" O ILELB 95 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N GLNLB 146 " --> pdb=" O PHELB 142 " (cutoff:3.500A) removed outlier: 6.503A pdb=" N GLYLB 59 " --> pdb=" O ILELB 153 " (cutoff:3.500A) Processing sheet with id= BM, first strand: chain 'LC' and resid 53 through 55 removed outlier: 4.030A pdb=" N ILELC 93 " --> pdb=" O PHELC 100 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N ILELC 102 " --> pdb=" O THRLC 91 " (cutoff:3.500A) removed outlier: 9.717A pdb=" N THRLC 91 " --> pdb=" O ILELC 102 " (cutoff:3.500A) removed outlier: 7.068A pdb=" N TYRLC 141 " --> pdb=" O THRLC 91 " (cutoff:3.500A) removed outlier: 4.605A pdb=" N ILELC 93 " --> pdb=" O THRLC 139 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N THRLC 139 " --> pdb=" O ILELC 93 " (cutoff:3.500A) removed outlier: 4.746A pdb=" N ILELC 95 " --> pdb=" O THRLC 137 " (cutoff:3.500A) removed outlier: 6.728A pdb=" N THRLC 137 " --> pdb=" O ILELC 95 " (cutoff:3.500A) removed outlier: 6.831A pdb=" N GLYLC 59 " --> pdb=" O ILELC 153 " (cutoff:3.500A) Processing sheet with id= BN, first strand: chain 'LD' and resid 53 through 56 removed outlier: 4.127A pdb=" N THRLD 79 " --> pdb=" O LEULD 56 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N ILELD 93 " --> pdb=" O PHELD 100 " (cutoff:3.500A) removed outlier: 5.121A pdb=" N ILELD 102 " --> pdb=" O THRLD 91 " (cutoff:3.500A) removed outlier: 8.047A pdb=" N THRLD 91 " --> pdb=" O ILELD 102 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N TYRLD 141 " --> pdb=" O THRLD 91 " (cutoff:3.500A) removed outlier: 4.387A pdb=" N ILELD 93 " --> pdb=" O THRLD 139 " (cutoff:3.500A) removed outlier: 6.505A pdb=" N THRLD 139 " --> pdb=" O ILELD 93 " (cutoff:3.500A) removed outlier: 4.948A pdb=" N ILELD 95 " --> pdb=" O THRLD 137 " (cutoff:3.500A) removed outlier: 7.231A pdb=" N THRLD 137 " --> pdb=" O ILELD 95 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N GLYLD 59 " --> pdb=" O ILELD 153 " (cutoff:3.500A) removed outlier: 7.204A pdb=" N GLNLD 155 " --> pdb=" O GLYLD 59 " (cutoff:3.500A) removed outlier: 7.833A pdb=" N ILELD 61 " --> pdb=" O GLNLD 155 " (cutoff:3.500A) Processing sheet with id= BO, first strand: chain 'LE' and resid 53 through 56 removed outlier: 4.179A pdb=" N THRLE 79 " --> pdb=" O LEULE 56 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N ILELE 93 " --> pdb=" O PHELE 100 " (cutoff:3.500A) removed outlier: 5.575A pdb=" N ILELE 102 " --> pdb=" O THRLE 91 " (cutoff:3.500A) removed outlier: 8.861A pdb=" N THRLE 91 " --> pdb=" O ILELE 102 " (cutoff:3.500A) removed outlier: 7.004A pdb=" N TYRLE 141 " --> pdb=" O THRLE 91 " (cutoff:3.500A) removed outlier: 4.553A pdb=" N ILELE 93 " --> pdb=" O THRLE 139 " (cutoff:3.500A) removed outlier: 6.668A pdb=" N THRLE 139 " --> pdb=" O ILELE 93 " (cutoff:3.500A) removed outlier: 4.773A pdb=" N ILELE 95 " --> pdb=" O THRLE 137 " (cutoff:3.500A) removed outlier: 7.074A pdb=" N THRLE 137 " --> pdb=" O ILELE 95 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N GLNLE 146 " --> pdb=" O PHELE 142 " (cutoff:3.500A) removed outlier: 6.491A pdb=" N GLYLE 59 " --> pdb=" O ILELE 153 " (cutoff:3.500A) Processing sheet with id= BP, first strand: chain 'LF' and resid 53 through 55 removed outlier: 4.033A pdb=" N ILELF 93 " --> pdb=" O PHELF 100 " (cutoff:3.500A) removed outlier: 6.071A pdb=" N ILELF 102 " --> pdb=" O THRLF 91 " (cutoff:3.500A) removed outlier: 9.707A pdb=" N THRLF 91 " --> pdb=" O ILELF 102 " (cutoff:3.500A) removed outlier: 7.064A pdb=" N TYRLF 141 " --> pdb=" O THRLF 91 " (cutoff:3.500A) removed outlier: 4.613A pdb=" N ILELF 93 " --> pdb=" O THRLF 139 " (cutoff:3.500A) removed outlier: 6.693A pdb=" N THRLF 139 " --> pdb=" O ILELF 93 " (cutoff:3.500A) removed outlier: 4.740A pdb=" N ILELF 95 " --> pdb=" O THRLF 137 " (cutoff:3.500A) removed outlier: 6.731A pdb=" N THRLF 137 " --> pdb=" O ILELF 95 " (cutoff:3.500A) removed outlier: 6.833A pdb=" N GLYLF 59 " --> pdb=" O ILELF 153 " (cutoff:3.500A) Processing sheet with id= BQ, first strand: chain 'LG' and resid 53 through 56 removed outlier: 4.136A pdb=" N THRLG 79 " --> pdb=" O LEULG 56 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ILELG 93 " --> pdb=" O PHELG 100 " (cutoff:3.500A) removed outlier: 5.088A pdb=" N ILELG 102 " --> pdb=" O THRLG 91 " (cutoff:3.500A) removed outlier: 8.035A pdb=" N THRLG 91 " --> pdb=" O ILELG 102 " (cutoff:3.500A) removed outlier: 6.828A pdb=" N TYRLG 141 " --> pdb=" O THRLG 91 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILELG 93 " --> pdb=" O THRLG 139 " (cutoff:3.500A) removed outlier: 6.507A pdb=" N THRLG 139 " --> pdb=" O ILELG 93 " (cutoff:3.500A) removed outlier: 4.942A pdb=" N ILELG 95 " --> pdb=" O THRLG 137 " (cutoff:3.500A) removed outlier: 7.237A pdb=" N THRLG 137 " --> pdb=" O ILELG 95 " (cutoff:3.500A) removed outlier: 6.640A pdb=" N GLYLG 59 " --> pdb=" O ILELG 153 " (cutoff:3.500A) removed outlier: 7.184A pdb=" N GLNLG 155 " --> pdb=" O GLYLG 59 " (cutoff:3.500A) removed outlier: 7.808A pdb=" N ILELG 61 " --> pdb=" O GLNLG 155 " (cutoff:3.500A) Processing sheet with id= BR, first strand: chain 'LH' and resid 53 through 56 removed outlier: 4.165A pdb=" N THRLH 79 " --> pdb=" O LEULH 56 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N ILELH 93 " --> pdb=" O PHELH 100 " (cutoff:3.500A) removed outlier: 5.567A pdb=" N ILELH 102 " --> pdb=" O THRLH 91 " (cutoff:3.500A) removed outlier: 8.855A pdb=" N THRLH 91 " --> pdb=" O ILELH 102 " (cutoff:3.500A) removed outlier: 7.035A pdb=" N TYRLH 141 " --> pdb=" O THRLH 91 " (cutoff:3.500A) removed outlier: 4.544A pdb=" N ILELH 93 " --> pdb=" O THRLH 139 " (cutoff:3.500A) removed outlier: 6.641A pdb=" N THRLH 139 " --> pdb=" O ILELH 93 " (cutoff:3.500A) removed outlier: 4.760A pdb=" N ILELH 95 " --> pdb=" O THRLH 137 " (cutoff:3.500A) removed outlier: 7.084A pdb=" N THRLH 137 " --> pdb=" O ILELH 95 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N GLNLH 146 " --> pdb=" O PHELH 142 " (cutoff:3.500A) removed outlier: 6.503A pdb=" N GLYLH 59 " --> pdb=" O ILELH 153 " (cutoff:3.500A) Processing sheet with id= BS, first strand: chain 'LI' and resid 53 through 55 removed outlier: 4.035A pdb=" N ILELI 93 " --> pdb=" O PHELI 100 " (cutoff:3.500A) removed outlier: 6.087A pdb=" N ILELI 102 " --> pdb=" O THRLI 91 " (cutoff:3.500A) removed outlier: 9.739A pdb=" N THRLI 91 " --> pdb=" O ILELI 102 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N TYRLI 141 " --> pdb=" O THRLI 91 " (cutoff:3.500A) removed outlier: 4.619A pdb=" N ILELI 93 " --> pdb=" O THRLI 139 " (cutoff:3.500A) removed outlier: 6.723A pdb=" N THRLI 139 " --> pdb=" O ILELI 93 " (cutoff:3.500A) removed outlier: 4.725A pdb=" N ILELI 95 " --> pdb=" O THRLI 137 " (cutoff:3.500A) removed outlier: 6.695A pdb=" N THRLI 137 " --> pdb=" O ILELI 95 " (cutoff:3.500A) removed outlier: 6.827A pdb=" N GLYLI 59 " --> pdb=" O ILELI 153 " (cutoff:3.500A) Processing sheet with id= BT, first strand: chain 'LJ' and resid 53 through 56 removed outlier: 4.138A pdb=" N THRLJ 79 " --> pdb=" O LEULJ 56 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N ILELJ 93 " --> pdb=" O PHELJ 100 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N ILELJ 102 " --> pdb=" O THRLJ 91 " (cutoff:3.500A) removed outlier: 8.038A pdb=" N THRLJ 91 " --> pdb=" O ILELJ 102 " (cutoff:3.500A) removed outlier: 6.842A pdb=" N TYRLJ 141 " --> pdb=" O THRLJ 91 " (cutoff:3.500A) removed outlier: 4.390A pdb=" N ILELJ 93 " --> pdb=" O THRLJ 139 " (cutoff:3.500A) removed outlier: 6.511A pdb=" N THRLJ 139 " --> pdb=" O ILELJ 93 " (cutoff:3.500A) removed outlier: 4.945A pdb=" N ILELJ 95 " --> pdb=" O THRLJ 137 " (cutoff:3.500A) removed outlier: 7.257A pdb=" N THRLJ 137 " --> pdb=" O ILELJ 95 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N GLYLJ 59 " --> pdb=" O ILELJ 153 " (cutoff:3.500A) removed outlier: 7.206A pdb=" N GLNLJ 155 " --> pdb=" O GLYLJ 59 " (cutoff:3.500A) removed outlier: 7.824A pdb=" N ILELJ 61 " --> pdb=" O GLNLJ 155 " (cutoff:3.500A) 3591 hydrogen bonds defined for protein. 10395 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: 42.48 Time building geometry restraints manager: 32.12 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.16 - 1.28: 11880 1.28 - 1.40: 16678 1.40 - 1.53: 39109 1.53 - 1.65: 11365 1.65 - 1.77: 48 Bond restraints: 79080 Sorted by residual: bond pdb=" CG ASN V 103 " pdb=" ND2 ASN V 103 " ideal model delta sigma weight residual 1.328 1.483 -0.155 2.10e-02 2.27e+03 5.46e+01 bond pdb=" CG ASN b 103 " pdb=" ND2 ASN b 103 " ideal model delta sigma weight residual 1.328 1.450 -0.122 2.10e-02 2.27e+03 3.37e+01 bond pdb=" C1 NAG V 400 " pdb=" O5 NAG V 400 " ideal model delta sigma weight residual 1.406 1.515 -0.109 2.00e-02 2.50e+03 3.00e+01 bond pdb=" C1 NAG b 400 " pdb=" O5 NAG b 400 " ideal model delta sigma weight residual 1.406 1.506 -0.100 2.00e-02 2.50e+03 2.52e+01 bond pdb=" C1 NAG b 400 " pdb=" C2 NAG b 400 " ideal model delta sigma weight residual 1.532 1.433 0.099 2.00e-02 2.50e+03 2.47e+01 ... (remaining 79075 not shown) Histogram of bond angle deviations from ideal: 74.60 - 95.67: 1 95.67 - 116.73: 62145 116.73 - 137.80: 46357 137.80 - 158.87: 0 158.87 - 179.93: 1 Bond angle restraints: 108504 Sorted by residual: angle pdb=" CB ASN D 103 " pdb=" CG ASN D 103 " pdb=" OD1 ASN D 103 " ideal model delta sigma weight residual 120.80 179.93 -59.13 2.00e+00 2.50e-01 8.74e+02 angle pdb=" CB ASN D 103 " pdb=" CG ASN D 103 " pdb=" ND2 ASN D 103 " ideal model delta sigma weight residual 116.40 74.60 41.80 1.50e+00 4.44e-01 7.76e+02 angle pdb=" OD1 ASN D 103 " pdb=" CG ASN D 103 " pdb=" ND2 ASN D 103 " ideal model delta sigma weight residual 122.60 105.42 17.18 1.00e+00 1.00e+00 2.95e+02 angle pdb=" N ASN V 103 " pdb=" CA ASN V 103 " pdb=" C ASN V 103 " ideal model delta sigma weight residual 110.42 120.63 -10.21 1.46e+00 4.69e-01 4.89e+01 angle pdb=" CA ILE Z 44 " pdb=" CB ILE Z 44 " pdb=" CG1 ILE Z 44 " ideal model delta sigma weight residual 110.40 120.20 -9.80 1.70e+00 3.46e-01 3.32e+01 ... (remaining 108499 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.80: 47711 17.80 - 35.59: 2817 35.59 - 53.39: 760 53.39 - 71.18: 239 71.18 - 88.98: 73 Dihedral angle restraints: 51600 sinusoidal: 23376 harmonic: 28224 Sorted by residual: dihedral pdb=" CA ILE V 102 " pdb=" C ILE V 102 " pdb=" N ASN V 103 " pdb=" CA ASN V 103 " ideal model delta harmonic sigma weight residual 180.00 146.26 33.74 0 5.00e+00 4.00e-02 4.55e+01 dihedral pdb=" CA LEULF 43 " pdb=" C LEULF 43 " pdb=" N ILELF 44 " pdb=" CA ILELF 44 " ideal model delta harmonic sigma weight residual 180.00 -157.53 -22.47 0 5.00e+00 4.00e-02 2.02e+01 dihedral pdb=" CA LEU u 43 " pdb=" C LEU u 43 " pdb=" N ILE u 44 " pdb=" CA ILE u 44 " ideal model delta harmonic sigma weight residual -180.00 -157.60 -22.40 0 5.00e+00 4.00e-02 2.01e+01 ... (remaining 51597 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.308: 14722 0.308 - 0.615: 79 0.615 - 0.923: 6 0.923 - 1.231: 0 1.231 - 1.538: 1 Chirality restraints: 14808 Sorted by residual: chirality pdb=" C1 NAG b 400 " pdb=" ND2 ASN b 103 " pdb=" C2 NAG b 400 " pdb=" O5 NAG b 400 " both_signs ideal model delta sigma weight residual False -2.40 -0.86 -1.54 2.00e-01 2.50e+01 5.92e+01 chirality pdb=" C1 NAGnB 2 " pdb=" O4 NAGnB 1 " pdb=" C2 NAGnB 2 " pdb=" O5 NAGnB 2 " both_signs ideal model delta sigma weight residual False -2.40 -2.48 0.08 2.00e-02 2.50e+03 1.70e+01 chirality pdb=" C1 NAG w 400 " pdb=" ND2 ASN w 103 " pdb=" C2 NAG w 400 " pdb=" O5 NAG w 400 " both_signs ideal model delta sigma weight residual False -2.40 -1.69 -0.71 2.00e-01 2.50e+01 1.26e+01 ... (remaining 14805 not shown) Planarity restraints: 13464 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB ASN V 103 " -0.038 2.00e-02 2.50e+03 8.51e-02 9.06e+01 pdb=" CG ASN V 103 " 0.148 2.00e-02 2.50e+03 pdb=" OD1 ASN V 103 " -0.096 2.00e-02 2.50e+03 pdb=" ND2 ASN V 103 " 0.035 2.00e-02 2.50e+03 pdb=" C1 NAG V 400 " -0.049 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASN V 103 " -0.041 2.00e-02 2.50e+03 8.12e-02 6.60e+01 pdb=" CG ASN V 103 " 0.140 2.00e-02 2.50e+03 pdb=" OD1 ASN V 103 " -0.057 2.00e-02 2.50e+03 pdb=" ND2 ASN V 103 " -0.042 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASN e 103 " 0.054 2.00e-02 2.50e+03 5.27e-02 3.47e+01 pdb=" CG ASN e 103 " -0.049 2.00e-02 2.50e+03 pdb=" OD1 ASN e 103 " 0.007 2.00e-02 2.50e+03 pdb=" ND2 ASN e 103 " -0.071 2.00e-02 2.50e+03 pdb=" C1 NAG e 400 " 0.059 2.00e-02 2.50e+03 ... (remaining 13461 not shown) Histogram of nonbonded interaction distances: 1.98 - 2.56: 437 2.56 - 3.15: 65655 3.15 - 3.73: 117383 3.73 - 4.32: 170398 4.32 - 4.90: 286591 Nonbonded interactions: 640464 Sorted by model distance: nonbonded pdb=" O3 NAG V 400 " pdb=" O7 NAG V 400 " model vdw 1.978 2.440 nonbonded pdb=" O3 NAG b 400 " pdb=" O7 NAG b 400 " model vdw 2.025 2.440 nonbonded pdb=" OE2 GLU d 120 " pdb=" O6 NAG d 202 " model vdw 2.091 2.440 nonbonded pdb=" NH2 ARG D 71 " pdb=" OD1 ASN D 103 " model vdw 2.150 2.520 nonbonded pdb=" O3 NAGLB 400 " pdb=" O7 NAGLB 400 " model vdw 2.175 2.440 ... (remaining 640459 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain '0' selection = chain '1' selection = chain '2' selection = chain '3' selection = chain '4' selection = chain '5' selection = chain '6' selection = chain '7' selection = chain '8' selection = chain '9' selection = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'LA' selection = chain 'LB' selection = chain 'LC' selection = chain 'LD' selection = chain 'LE' selection = chain 'LF' selection = chain 'LG' selection = chain 'LH' selection = chain 'LI' selection = chain 'LJ' 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' } ncs_group { reference = chain '0A' selection = chain '1B' selection = chain '2A' selection = chain '2B' selection = chain '3A' selection = chain '3B' selection = chain '4A' selection = chain '5B' selection = chain '6A' selection = chain '7B' selection = chain '8A' selection = chain '8B' selection = chain '9A' selection = chain '9B' selection = chain 'AA' selection = chain 'AB' selection = chain 'BA' selection = chain 'BC' selection = chain 'CB' selection = chain 'DA' selection = chain 'DC' selection = chain 'EB' selection = chain 'EC' selection = chain 'FA' selection = chain 'FB' selection = chain 'FC' selection = chain 'GA' selection = chain 'GB' selection = chain 'HA' selection = chain 'HC' selection = chain 'IB' selection = chain 'JA' selection = chain 'JC' selection = chain 'KB' selection = chain 'KC' selection = chain 'MA' selection = chain 'MB' selection = chain 'MC' selection = chain 'NA' selection = chain 'NB' selection = chain 'OA' selection = chain 'OC' selection = chain 'PB' selection = chain 'QA' selection = chain 'QC' selection = chain 'RB' selection = chain 'RC' selection = chain 'SA' selection = chain 'SB' selection = chain 'SC' selection = chain 'TA' selection = chain 'TB' selection = chain 'UA' selection = chain 'UC' selection = chain 'VB' selection = chain 'WA' selection = chain 'WC' selection = chain 'XB' selection = chain 'YA' selection = chain 'YB' selection = chain 'ZA' selection = chain 'ZB' selection = chain 'aA' selection = chain 'bB' selection = chain 'cA' selection = chain 'dB' selection = chain 'eA' selection = chain 'eB' selection = chain 'fA' selection = chain 'fB' selection = chain 'gA' selection = chain 'hB' selection = chain 'iA' selection = chain 'jB' selection = chain 'kA' selection = chain 'kB' selection = chain 'lA' selection = chain 'lB' selection = chain 'mA' selection = chain 'nB' selection = chain 'oA' selection = chain 'pB' selection = chain 'qA' selection = chain 'qB' selection = chain 'rA' selection = chain 'rB' selection = chain 'sA' selection = chain 'tB' selection = chain 'uA' selection = chain 'vB' selection = chain 'wA' selection = chain 'wB' selection = chain 'xA' selection = chain 'xB' selection = chain 'yA' selection = chain 'zB' } ncs_group { reference = chain '0B' selection = chain '1A' selection = chain '4B' selection = chain '5A' selection = chain '6B' selection = chain '7A' selection = chain 'AC' selection = chain 'BB' selection = chain 'CA' selection = chain 'CC' selection = chain 'DB' selection = chain 'EA' selection = chain 'GC' selection = chain 'HB' selection = chain 'IA' selection = chain 'IC' selection = chain 'JB' selection = chain 'KA' selection = chain 'NC' selection = chain 'OB' selection = chain 'PA' selection = chain 'PC' selection = chain 'QB' selection = chain 'RA' selection = chain 'TC' selection = chain 'UB' selection = chain 'VA' selection = chain 'VC' selection = chain 'WB' selection = chain 'XA' selection = chain 'aB' selection = chain 'bA' selection = chain 'cB' selection = chain 'dA' selection = chain 'gB' selection = chain 'hA' selection = chain 'iB' selection = chain 'jA' selection = chain 'mB' selection = chain 'nA' selection = chain 'oB' selection = chain 'pA' selection = chain 'sB' selection = chain 'tA' selection = chain 'uB' selection = chain 'vA' selection = chain 'yB' selection = chain 'zA' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 12.680 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.120 Extract box with map and model: 28.850 Check model and map are aligned: 0.890 Set scattering table: 0.610 Process input model: 184.130 Find NCS groups from input model: 7.560 Set up NCS constraints: 6.000 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.470 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 243.340 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8699 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 : 0.006 0.155 79080 Z= 0.412 Angle : 0.817 59.131 108504 Z= 0.407 Chirality : 0.062 1.538 14808 Planarity : 0.007 0.138 13248 Dihedral : 13.145 88.976 33744 Min Nonbonded Distance : 1.978 Molprobity Statistics. All-atom Clashscore : 8.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.87 % Favored : 99.13 % Rotamer: Outliers : 0.45 % Allowed : 10.76 % Favored : 88.79 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.02 (0.08), residues: 10008 helix: 2.21 (0.10), residues: 2280 sheet: 0.66 (0.09), residues: 3096 loop : -0.01 (0.09), residues: 4632 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.016 0.002 PHE T 119 TYR 0.015 0.001 TYRLA 154 ARG 0.034 0.002 ARG V 71 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20016 Ramachandran restraints generated. 10008 Oldfield, 0 Emsley, 10008 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20016 Ramachandran restraints generated. 10008 Oldfield, 0 Emsley, 10008 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 839 residues out of total 7920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 36 poor density : 803 time to evaluate : 6.213 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: H 71 ARG cc_start: 0.8115 (mmp-170) cc_final: 0.7620 (mmp-170) REVERT: N 120 GLU cc_start: 0.8431 (mm-30) cc_final: 0.8183 (mm-30) outliers start: 36 outliers final: 29 residues processed: 816 average time/residue: 0.9948 time to fit residues: 1279.3485 Evaluate side-chains 815 residues out of total 7920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 29 poor density : 786 time to evaluate : 6.223 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 144 ASN Chi-restraints excluded: chain H residue 144 ASN Chi-restraints excluded: chain I residue 144 ASN Chi-restraints excluded: chain L residue 16 LEU Chi-restraints excluded: chain L residue 53 ILE Chi-restraints excluded: chain L residue 144 ASN Chi-restraints excluded: chain P residue 127 LYS Chi-restraints excluded: chain U residue 144 ASN Chi-restraints excluded: chain W residue 144 ASN Chi-restraints excluded: chain X residue 144 ASN Chi-restraints excluded: chain f residue 117 ILE Chi-restraints excluded: chain f residue 144 ASN Chi-restraints excluded: chain g residue 16 LEU Chi-restraints excluded: chain i residue 144 ASN Chi-restraints excluded: chain n residue 81 LYS Chi-restraints excluded: chain o residue 56 LEU Chi-restraints excluded: chain o residue 73 ILE Chi-restraints excluded: chain p residue 144 ASN Chi-restraints excluded: chain s residue 144 ASN Chi-restraints excluded: chain u residue 56 LEU Chi-restraints excluded: chain v residue 16 LEU Chi-restraints excluded: chain x residue 56 LEU Chi-restraints excluded: chain 1 residue 56 LEU Chi-restraints excluded: chain 1 residue 144 ASN Chi-restraints excluded: chain 2 residue 144 ASN Chi-restraints excluded: chain 7 residue 56 LEU Chi-restraints excluded: chain 0 residue 47 ILE Chi-restraints excluded: chain LE residue 53 ILE Chi-restraints excluded: chain LI residue 144 ASN Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 851 optimal weight: 4.9990 chunk 764 optimal weight: 0.5980 chunk 423 optimal weight: 7.9990 chunk 260 optimal weight: 0.6980 chunk 515 optimal weight: 4.9990 chunk 408 optimal weight: 0.5980 chunk 790 optimal weight: 0.7980 chunk 305 optimal weight: 4.9990 chunk 480 optimal weight: 4.9990 chunk 588 optimal weight: 3.9990 chunk 915 optimal weight: 0.8980 overall best weight: 0.7180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 49 ASN ** A 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 129 ASN A 155 GLN C 115 GLN C 144 ASN D 54 GLN E 49 ASN F 115 GLN ** G 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 54 GLN ** I 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 49 ASN J 155 GLN K 49 ASN L 115 GLN L 155 GLN M 155 GLN N 49 ASN O 155 GLN P 49 ASN P 50 GLN ** P 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 115 GLN ** P 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 49 ASN Q 144 ASN ** R 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 155 GLN S 129 ASN T 49 ASN T 54 GLN U 50 GLN ** U 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 144 ASN ** U 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 129 ASN W 49 ASN ** X 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 54 GLN Z 49 ASN Z 144 ASN c 49 ASN c 54 GLN d 50 GLN ** d 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 155 GLN f 49 ASN f 144 ASN ** g 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 54 GLN i 49 ASN k 49 ASN ** k 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 144 ASN ** m 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 155 GLN o 54 GLN ** p 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 49 ASN ** q 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 49 ASN r 54 GLN r 155 GLN s 155 GLN t 54 GLN t 115 GLN u 49 ASN v 50 GLN w 49 ASN w 50 GLN w 98 GLN w 115 GLN w 155 GLN x 49 ASN y 115 GLN z 115 GLN z 155 GLN 1 49 ASN 2 115 GLN ** 2 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 49 ASN 3 94 ASN 3 115 GLN 4 49 ASN ** 5 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 155 GLN 6 54 GLN 8 50 GLN 8 146 GLN 8 155 GLN 9 129 ASN 0 49 ASN ** LA 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** LB 54 GLN LB 94 ASN LB 115 GLN LB 155 GLN LC 49 ASN LC 155 GLN ** LD 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** LE 49 ASN LE 54 GLN LE 115 GLN LF 49 ASN LF 54 GLN LG 50 GLN LH 54 GLN LH 115 GLN LI 49 ASN LI 96 ASN LI 101 ASN LJ 144 ASN LJ 146 GLN Total number of N/Q/H flips: 95 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8697 moved from start: 0.0858 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 79080 Z= 0.209 Angle : 0.623 9.482 108504 Z= 0.285 Chirality : 0.050 0.483 14808 Planarity : 0.005 0.067 13248 Dihedral : 9.777 85.602 19262 Min Nonbonded Distance : 2.199 Molprobity Statistics. All-atom Clashscore : 6.37 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.08 % Favored : 98.92 % Rotamer: Outliers : 2.07 % Allowed : 10.24 % Favored : 87.69 % 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: 1.43 (0.08), residues: 10008 helix: 2.77 (0.10), residues: 2280 sheet: 0.70 (0.09), residues: 3096 loop : 0.29 (0.09), residues: 4632 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.014 0.002 PHE O 142 TYR 0.011 0.001 TYR z 141 ARG 0.007 0.001 ARG M 113 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20016 Ramachandran restraints generated. 10008 Oldfield, 0 Emsley, 10008 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20016 Ramachandran restraints generated. 10008 Oldfield, 0 Emsley, 10008 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1066 residues out of total 7920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 164 poor density : 902 time to evaluate : 7.099 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 50 GLN cc_start: 0.8845 (tp40) cc_final: 0.8534 (tp40) REVERT: B 71 ARG cc_start: 0.8183 (mmp-170) cc_final: 0.7759 (mmp-170) REVERT: F 129 ASN cc_start: 0.7991 (p0) cc_final: 0.7691 (p0) REVERT: H 71 ARG cc_start: 0.8098 (mmp-170) cc_final: 0.7641 (mmp-170) REVERT: H 113 ARG cc_start: 0.8516 (mmm-85) cc_final: 0.8299 (tpp80) REVERT: H 117 ILE cc_start: 0.8706 (OUTLIER) cc_final: 0.8417 (pt) REVERT: K 71 ARG cc_start: 0.8110 (mmp-170) cc_final: 0.7637 (mmp-170) REVERT: M 120 GLU cc_start: 0.8361 (mt-10) cc_final: 0.8092 (mt-10) REVERT: N 117 ILE cc_start: 0.8762 (OUTLIER) cc_final: 0.8453 (pt) REVERT: N 120 GLU cc_start: 0.8466 (mm-30) cc_final: 0.8260 (mm-30) REVERT: Q 71 ARG cc_start: 0.8063 (mmp-170) cc_final: 0.7744 (mmp-170) REVERT: T 71 ARG cc_start: 0.7885 (mmp-170) cc_final: 0.7551 (mmp-170) REVERT: T 117 ILE cc_start: 0.8731 (OUTLIER) cc_final: 0.8343 (pt) REVERT: Z 71 ARG cc_start: 0.8182 (mmp-170) cc_final: 0.7703 (mmp-170) REVERT: a 129 ASN cc_start: 0.7996 (p0) cc_final: 0.7653 (p0) REVERT: c 50 GLN cc_start: 0.8705 (tp40) cc_final: 0.8455 (mm-40) REVERT: c 71 ARG cc_start: 0.8205 (mmp-170) cc_final: 0.7569 (mmp-170) REVERT: d 94 ASN cc_start: 0.8999 (t0) cc_final: 0.8790 (t0) REVERT: e 120 GLU cc_start: 0.8273 (mt-10) cc_final: 0.7973 (mt-10) REVERT: g 117 ILE cc_start: 0.8730 (OUTLIER) cc_final: 0.8406 (tp) REVERT: i 71 ARG cc_start: 0.8154 (mmp-170) cc_final: 0.7729 (mmp-170) REVERT: j 129 ASN cc_start: 0.8135 (p0) cc_final: 0.7904 (p0) REVERT: n 71 ARG cc_start: 0.7170 (ptt180) cc_final: 0.6640 (ptt180) REVERT: o 71 ARG cc_start: 0.8099 (mmp-170) cc_final: 0.7610 (mmp-170) REVERT: o 117 ILE cc_start: 0.8665 (OUTLIER) cc_final: 0.8455 (pt) REVERT: v 115 GLN cc_start: 0.8460 (mt0) cc_final: 0.8228 (mt0) REVERT: v 129 ASN cc_start: 0.7830 (p0) cc_final: 0.7533 (p0) REVERT: x 71 ARG cc_start: 0.8051 (mmp-170) cc_final: 0.7580 (mmp-170) REVERT: x 117 ILE cc_start: 0.8789 (OUTLIER) cc_final: 0.8518 (pt) REVERT: y 94 ASN cc_start: 0.8846 (t0) cc_final: 0.8445 (t0) REVERT: 2 129 ASN cc_start: 0.8067 (p0) cc_final: 0.7863 (p0) REVERT: 5 129 ASN cc_start: 0.7869 (p0) cc_final: 0.7626 (p0) REVERT: 7 71 ARG cc_start: 0.8118 (mmp-170) cc_final: 0.7510 (mmp-170) REVERT: 9 120 GLU cc_start: 0.8325 (mt-10) cc_final: 0.7954 (mt-10) REVERT: 0 113 ARG cc_start: 0.8490 (mmm-85) cc_final: 0.8261 (tpp80) REVERT: LC 31 ILE cc_start: 0.9229 (OUTLIER) cc_final: 0.8905 (mp) REVERT: LC 117 ILE cc_start: 0.8752 (OUTLIER) cc_final: 0.8545 (pt) REVERT: LG 94 ASN cc_start: 0.9043 (t0) cc_final: 0.8721 (t0) REVERT: LG 129 ASN cc_start: 0.7817 (p0) cc_final: 0.7497 (p0) outliers start: 164 outliers final: 97 residues processed: 982 average time/residue: 0.8980 time to fit residues: 1398.1327 Evaluate side-chains 890 residues out of total 7920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 105 poor density : 785 time to evaluate : 7.267 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 127 LYS Chi-restraints excluded: chain B residue 44 ILE Chi-restraints excluded: chain B residue 47 ILE Chi-restraints excluded: chain E residue 47 ILE Chi-restraints excluded: chain E residue 53 ILE Chi-restraints excluded: chain E residue 56 LEU Chi-restraints excluded: chain E residue 144 ASN Chi-restraints excluded: chain F residue 144 ASN Chi-restraints excluded: chain G residue 127 LYS Chi-restraints excluded: chain H residue 47 ILE Chi-restraints excluded: chain H residue 56 LEU Chi-restraints excluded: chain H residue 117 ILE Chi-restraints excluded: chain H residue 144 ASN Chi-restraints excluded: chain K residue 47 ILE Chi-restraints excluded: chain K residue 56 LEU Chi-restraints excluded: chain K residue 144 ASN Chi-restraints excluded: chain L residue 16 LEU Chi-restraints excluded: chain L residue 144 ASN Chi-restraints excluded: chain N residue 47 ILE Chi-restraints excluded: chain N residue 56 LEU Chi-restraints excluded: chain N residue 117 ILE Chi-restraints excluded: chain N residue 144 ASN Chi-restraints excluded: chain O residue 16 LEU Chi-restraints excluded: chain Q residue 47 ILE Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain T residue 47 ILE Chi-restraints excluded: chain T residue 56 LEU Chi-restraints excluded: chain T residue 117 ILE Chi-restraints excluded: chain T residue 144 ASN Chi-restraints excluded: chain U residue 16 LEU Chi-restraints excluded: chain U residue 144 ASN Chi-restraints excluded: chain W residue 47 ILE Chi-restraints excluded: chain W residue 56 LEU Chi-restraints excluded: chain W residue 81 LYS Chi-restraints excluded: chain W residue 144 ASN Chi-restraints excluded: chain X residue 144 ASN Chi-restraints excluded: chain Z residue 47 ILE Chi-restraints excluded: chain Z residue 56 LEU Chi-restraints excluded: chain Z residue 144 ASN Chi-restraints excluded: chain a residue 144 ASN Chi-restraints excluded: chain b residue 53 ILE Chi-restraints excluded: chain c residue 47 ILE Chi-restraints excluded: chain c residue 56 LEU Chi-restraints excluded: chain c residue 144 ASN Chi-restraints excluded: chain d residue 53 ILE Chi-restraints excluded: chain f residue 47 ILE Chi-restraints excluded: chain f residue 56 LEU Chi-restraints excluded: chain f residue 117 ILE Chi-restraints excluded: chain g residue 16 LEU Chi-restraints excluded: chain g residue 117 ILE Chi-restraints excluded: chain h residue 54 GLN Chi-restraints excluded: chain i residue 47 ILE Chi-restraints excluded: chain i residue 56 LEU Chi-restraints excluded: chain i residue 81 LYS Chi-restraints excluded: chain j residue 16 LEU Chi-restraints excluded: chain l residue 47 ILE Chi-restraints excluded: chain l residue 56 LEU Chi-restraints excluded: chain o residue 47 ILE Chi-restraints excluded: chain o residue 56 LEU Chi-restraints excluded: chain o residue 117 ILE Chi-restraints excluded: chain o residue 144 ASN Chi-restraints excluded: chain p residue 144 ASN Chi-restraints excluded: chain q residue 127 LYS Chi-restraints excluded: chain r residue 44 ILE Chi-restraints excluded: chain r residue 47 ILE Chi-restraints excluded: chain r residue 56 LEU Chi-restraints excluded: chain r residue 144 ASN Chi-restraints excluded: chain r residue 155 GLN Chi-restraints excluded: chain s residue 155 GLN Chi-restraints excluded: chain u residue 47 ILE Chi-restraints excluded: chain u residue 53 ILE Chi-restraints excluded: chain u residue 56 LEU Chi-restraints excluded: chain u residue 121 VAL Chi-restraints excluded: chain u residue 144 ASN Chi-restraints excluded: chain v residue 144 ASN Chi-restraints excluded: chain x residue 47 ILE Chi-restraints excluded: chain x residue 56 LEU Chi-restraints excluded: chain x residue 117 ILE Chi-restraints excluded: chain y residue 80 VAL Chi-restraints excluded: chain 1 residue 47 ILE Chi-restraints excluded: chain 1 residue 56 LEU Chi-restraints excluded: chain 2 residue 144 ASN Chi-restraints excluded: chain 4 residue 47 ILE Chi-restraints excluded: chain 4 residue 56 LEU Chi-restraints excluded: chain 4 residue 81 LYS Chi-restraints excluded: chain 4 residue 144 ASN Chi-restraints excluded: chain 7 residue 47 ILE Chi-restraints excluded: chain 7 residue 56 LEU Chi-restraints excluded: chain 8 residue 43 LEU Chi-restraints excluded: chain 0 residue 47 ILE Chi-restraints excluded: chain 0 residue 56 LEU Chi-restraints excluded: chain 0 residue 144 ASN Chi-restraints excluded: chain LB residue 54 GLN Chi-restraints excluded: chain LC residue 31 ILE Chi-restraints excluded: chain LC residue 56 LEU Chi-restraints excluded: chain LC residue 117 ILE Chi-restraints excluded: chain LC residue 121 VAL Chi-restraints excluded: chain LC residue 144 ASN Chi-restraints excluded: chain LF residue 47 ILE Chi-restraints excluded: chain LF residue 56 LEU Chi-restraints excluded: chain LF residue 121 VAL Chi-restraints excluded: chain LG residue 144 ASN Chi-restraints excluded: chain LI residue 47 ILE Chi-restraints excluded: chain LI residue 56 LEU Chi-restraints excluded: chain LI residue 144 ASN Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 508 optimal weight: 9.9990 chunk 284 optimal weight: 6.9990 chunk 761 optimal weight: 0.3980 chunk 623 optimal weight: 1.9990 chunk 252 optimal weight: 0.9990 chunk 917 optimal weight: 0.7980 chunk 990 optimal weight: 0.9980 chunk 816 optimal weight: 0.7980 chunk 909 optimal weight: 4.9990 chunk 312 optimal weight: 4.9990 chunk 735 optimal weight: 5.9990 overall best weight: 0.7982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 94 ASN A 155 GLN C 50 GLN C 115 GLN E 49 ASN ** G 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 49 ASN J 50 GLN K 49 ASN K 101 ASN N 49 ASN ** O 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 155 GLN ** P 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 49 ASN ** R 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 94 ASN W 49 ASN X 50 GLN X 115 GLN ** X 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 49 ASN Z 144 ASN a 50 GLN ** a 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 155 GLN c 49 ASN d 115 GLN e 155 GLN ** g 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 155 GLN h 54 GLN i 49 ASN i 50 GLN j 115 GLN j 155 GLN k 49 ASN ** k 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 155 GLN o 54 GLN ** p 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 115 GLN r 49 ASN s 50 GLN ** s 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 155 GLN u 49 ASN w 49 ASN w 115 GLN w 155 GLN x 49 ASN y 155 GLN z 155 GLN 1 49 ASN 2 115 GLN 3 49 ASN 4 49 ASN 5 115 GLN 5 155 GLN ** 8 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 155 GLN 9 129 ASN 0 49 ASN ** LA 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** LB 54 GLN ** LB 155 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** LC 49 ASN ** LD 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** LD 155 GLN LE 49 ASN LE 94 ASN LH 115 GLN LI 49 ASN LI 96 ASN LI 101 ASN LJ 94 ASN Total number of N/Q/H flips: 62 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8701 moved from start: 0.1237 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.078 79080 Z= 0.216 Angle : 0.589 11.551 108504 Z= 0.270 Chirality : 0.048 0.374 14808 Planarity : 0.005 0.052 13248 Dihedral : 9.338 88.286 19234 Min Nonbonded Distance : 2.212 Molprobity Statistics. All-atom Clashscore : 6.29 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.89 % Favored : 99.11 % Rotamer: Outliers : 2.44 % Allowed : 10.64 % Favored : 86.92 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.58 (0.08), residues: 10008 helix: 2.96 (0.10), residues: 2280 sheet: 0.75 (0.09), residues: 3072 loop : 0.37 (0.09), residues: 4656 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.011 0.001 PHELD 142 TYR 0.013 0.001 TYRLA 154 ARG 0.008 0.001 ARG M 113 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20016 Ramachandran restraints generated. 10008 Oldfield, 0 Emsley, 10008 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20016 Ramachandran restraints generated. 10008 Oldfield, 0 Emsley, 10008 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1030 residues out of total 7920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 193 poor density : 837 time to evaluate : 6.152 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: B 50 GLN cc_start: 0.8872 (tp40) cc_final: 0.8620 (tp40) REVERT: B 71 ARG cc_start: 0.8247 (mmp-170) cc_final: 0.7868 (mmp-170) REVERT: F 129 ASN cc_start: 0.8047 (p0) cc_final: 0.7749 (p0) REVERT: H 71 ARG cc_start: 0.8158 (mmp-170) cc_final: 0.7717 (mmp-170) REVERT: H 117 ILE cc_start: 0.8684 (OUTLIER) cc_final: 0.8454 (pt) REVERT: K 71 ARG cc_start: 0.8093 (mmp-170) cc_final: 0.7637 (mmp-170) REVERT: M 120 GLU cc_start: 0.8338 (mt-10) cc_final: 0.8069 (mt-10) REVERT: N 71 ARG cc_start: 0.8110 (mmp-170) cc_final: 0.7627 (mmp-170) REVERT: N 117 ILE cc_start: 0.8721 (OUTLIER) cc_final: 0.8489 (pt) REVERT: Q 71 ARG cc_start: 0.8158 (mmp-170) cc_final: 0.7751 (mmp-170) REVERT: S 43 LEU cc_start: 0.9089 (mt) cc_final: 0.8888 (mt) REVERT: T 71 ARG cc_start: 0.7910 (mmp-170) cc_final: 0.7609 (mmp-170) REVERT: U 129 ASN cc_start: 0.7890 (p0) cc_final: 0.7685 (p0) REVERT: Z 71 ARG cc_start: 0.8192 (mmp-170) cc_final: 0.7701 (mmp-170) REVERT: a 129 ASN cc_start: 0.8108 (p0) cc_final: 0.7736 (p0) REVERT: c 71 ARG cc_start: 0.8247 (mmp-170) cc_final: 0.7644 (mmp-170) REVERT: e 103 ASN cc_start: 0.7486 (t0) cc_final: 0.7005 (t0) REVERT: e 120 GLU cc_start: 0.8258 (mt-10) cc_final: 0.7906 (mt-10) REVERT: g 117 ILE cc_start: 0.8706 (OUTLIER) cc_final: 0.8367 (tp) REVERT: i 71 ARG cc_start: 0.8182 (mmp-170) cc_final: 0.7850 (mmp-170) REVERT: j 71 ARG cc_start: 0.6886 (ttp-170) cc_final: 0.6662 (ttp-170) REVERT: j 129 ASN cc_start: 0.8133 (p0) cc_final: 0.7879 (p0) REVERT: o 71 ARG cc_start: 0.8100 (mmp-170) cc_final: 0.7638 (mmp-170) REVERT: r 71 ARG cc_start: 0.8113 (mmp-170) cc_final: 0.7556 (mmp-170) REVERT: u 71 ARG cc_start: 0.8078 (mmp-170) cc_final: 0.7414 (mmp-170) REVERT: v 129 ASN cc_start: 0.7853 (p0) cc_final: 0.7526 (p0) REVERT: x 71 ARG cc_start: 0.8135 (mmp-170) cc_final: 0.7680 (mmp-170) REVERT: x 94 ASN cc_start: 0.8992 (t0) cc_final: 0.8711 (t0) REVERT: x 117 ILE cc_start: 0.8742 (OUTLIER) cc_final: 0.8525 (pt) REVERT: 1 71 ARG cc_start: 0.8148 (mmp-170) cc_final: 0.7557 (mmp-170) REVERT: 3 71 ARG cc_start: 0.6879 (ptm160) cc_final: 0.6579 (ptt180) REVERT: 4 53 ILE cc_start: 0.9529 (OUTLIER) cc_final: 0.9323 (mt) REVERT: 5 129 ASN cc_start: 0.7864 (p0) cc_final: 0.7560 (p0) REVERT: 7 71 ARG cc_start: 0.8152 (mmp-170) cc_final: 0.7572 (mmp-170) REVERT: 7 120 GLU cc_start: 0.8424 (mm-30) cc_final: 0.7901 (mm-30) REVERT: 8 129 ASN cc_start: 0.8078 (p0) cc_final: 0.7626 (p0) REVERT: 0 113 ARG cc_start: 0.8445 (mmm-85) cc_final: 0.8228 (tpp80) REVERT: LC 31 ILE cc_start: 0.9222 (OUTLIER) cc_final: 0.8883 (mp) REVERT: LG 129 ASN cc_start: 0.7840 (p0) cc_final: 0.7456 (p0) outliers start: 193 outliers final: 121 residues processed: 946 average time/residue: 0.8852 time to fit residues: 1329.8620 Evaluate side-chains 897 residues out of total 7920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 127 poor density : 770 time to evaluate : 6.152 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 44 ILE Chi-restraints excluded: chain B residue 144 ASN Chi-restraints excluded: chain C residue 50 GLN Chi-restraints excluded: chain C residue 144 ASN Chi-restraints excluded: chain E residue 47 ILE Chi-restraints excluded: chain E residue 53 ILE Chi-restraints excluded: chain E residue 56 LEU Chi-restraints excluded: chain E residue 144 ASN Chi-restraints excluded: chain F residue 144 ASN Chi-restraints excluded: chain H residue 47 ILE Chi-restraints excluded: chain H residue 53 ILE Chi-restraints excluded: chain H residue 56 LEU Chi-restraints excluded: chain H residue 117 ILE Chi-restraints excluded: chain H residue 144 ASN Chi-restraints excluded: chain I residue 144 ASN Chi-restraints excluded: chain K residue 47 ILE Chi-restraints excluded: chain K residue 56 LEU Chi-restraints excluded: chain K residue 121 VAL Chi-restraints excluded: chain K residue 144 ASN Chi-restraints excluded: chain N residue 47 ILE Chi-restraints excluded: chain N residue 56 LEU Chi-restraints excluded: chain N residue 117 ILE Chi-restraints excluded: chain N residue 144 ASN Chi-restraints excluded: chain O residue 53 ILE Chi-restraints excluded: chain O residue 135 SER Chi-restraints excluded: chain O residue 155 GLN Chi-restraints excluded: chain P residue 127 LYS Chi-restraints excluded: chain Q residue 47 ILE Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 58 SER Chi-restraints excluded: chain Q residue 121 VAL Chi-restraints excluded: chain Q residue 144 ASN Chi-restraints excluded: chain T residue 56 LEU Chi-restraints excluded: chain T residue 144 ASN Chi-restraints excluded: chain U residue 16 LEU Chi-restraints excluded: chain V residue 53 ILE Chi-restraints excluded: chain V residue 54 GLN Chi-restraints excluded: chain W residue 56 LEU Chi-restraints excluded: chain W residue 81 LYS Chi-restraints excluded: chain W residue 144 ASN Chi-restraints excluded: chain X residue 80 VAL Chi-restraints excluded: chain X residue 144 ASN Chi-restraints excluded: chain Y residue 58 SER Chi-restraints excluded: chain Z residue 47 ILE Chi-restraints excluded: chain Z residue 56 LEU Chi-restraints excluded: chain Z residue 121 VAL Chi-restraints excluded: chain a residue 144 ASN Chi-restraints excluded: chain b residue 53 ILE Chi-restraints excluded: chain c residue 47 ILE Chi-restraints excluded: chain c residue 56 LEU Chi-restraints excluded: chain c residue 121 VAL Chi-restraints excluded: chain c residue 144 ASN Chi-restraints excluded: chain d residue 48 SER Chi-restraints excluded: chain d residue 53 ILE Chi-restraints excluded: chain f residue 47 ILE Chi-restraints excluded: chain f residue 56 LEU Chi-restraints excluded: chain f residue 117 ILE Chi-restraints excluded: chain f residue 121 VAL Chi-restraints excluded: chain f residue 144 ASN Chi-restraints excluded: chain g residue 117 ILE Chi-restraints excluded: chain i residue 47 ILE Chi-restraints excluded: chain i residue 56 LEU Chi-restraints excluded: chain i residue 144 ASN Chi-restraints excluded: chain j residue 135 SER Chi-restraints excluded: chain l residue 47 ILE Chi-restraints excluded: chain l residue 56 LEU Chi-restraints excluded: chain l residue 144 ASN Chi-restraints excluded: chain m residue 43 LEU Chi-restraints excluded: chain m residue 80 VAL Chi-restraints excluded: chain m residue 144 ASN Chi-restraints excluded: chain o residue 47 ILE Chi-restraints excluded: chain o residue 56 LEU Chi-restraints excluded: chain o residue 73 ILE Chi-restraints excluded: chain o residue 144 ASN Chi-restraints excluded: chain p residue 144 ASN Chi-restraints excluded: chain q residue 53 ILE Chi-restraints excluded: chain q residue 127 LYS Chi-restraints excluded: chain r residue 44 ILE Chi-restraints excluded: chain r residue 47 ILE Chi-restraints excluded: chain r residue 56 LEU Chi-restraints excluded: chain r residue 144 ASN Chi-restraints excluded: chain s residue 144 ASN Chi-restraints excluded: chain u residue 47 ILE Chi-restraints excluded: chain u residue 56 LEU Chi-restraints excluded: chain u residue 121 VAL Chi-restraints excluded: chain u residue 144 ASN Chi-restraints excluded: chain v residue 135 SER Chi-restraints excluded: chain v residue 144 ASN Chi-restraints excluded: chain x residue 56 LEU Chi-restraints excluded: chain x residue 117 ILE Chi-restraints excluded: chain y residue 80 VAL Chi-restraints excluded: chain 1 residue 47 ILE Chi-restraints excluded: chain 1 residue 56 LEU Chi-restraints excluded: chain 1 residue 144 ASN Chi-restraints excluded: chain 2 residue 144 ASN Chi-restraints excluded: chain 4 residue 47 ILE Chi-restraints excluded: chain 4 residue 53 ILE Chi-restraints excluded: chain 4 residue 56 LEU Chi-restraints excluded: chain 4 residue 81 LYS Chi-restraints excluded: chain 4 residue 144 ASN Chi-restraints excluded: chain 5 residue 135 SER Chi-restraints excluded: chain 7 residue 47 ILE Chi-restraints excluded: chain 7 residue 56 LEU Chi-restraints excluded: chain 7 residue 121 VAL Chi-restraints excluded: chain 8 residue 43 LEU Chi-restraints excluded: chain 8 residue 80 VAL Chi-restraints excluded: chain 0 residue 47 ILE Chi-restraints excluded: chain 0 residue 56 LEU Chi-restraints excluded: chain 0 residue 117 ILE Chi-restraints excluded: chain 0 residue 144 ASN Chi-restraints excluded: chain LA residue 16 LEU Chi-restraints excluded: chain LB residue 105 THR Chi-restraints excluded: chain LC residue 31 ILE Chi-restraints excluded: chain LC residue 56 LEU Chi-restraints excluded: chain LC residue 121 VAL Chi-restraints excluded: chain LC residue 144 ASN Chi-restraints excluded: chain LF residue 47 ILE Chi-restraints excluded: chain LF residue 56 LEU Chi-restraints excluded: chain LF residue 117 ILE Chi-restraints excluded: chain LF residue 121 VAL Chi-restraints excluded: chain LF residue 144 ASN Chi-restraints excluded: chain LG residue 144 ASN Chi-restraints excluded: chain LI residue 47 ILE Chi-restraints excluded: chain LI residue 56 LEU Chi-restraints excluded: chain LI residue 96 ASN Chi-restraints excluded: chain LI residue 117 ILE Chi-restraints excluded: chain LI residue 144 ASN Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 906 optimal weight: 1.9990 chunk 689 optimal weight: 4.9990 chunk 475 optimal weight: 3.9990 chunk 101 optimal weight: 2.9990 chunk 437 optimal weight: 0.9990 chunk 615 optimal weight: 3.9990 chunk 920 optimal weight: 0.3980 chunk 974 optimal weight: 2.9990 chunk 480 optimal weight: 3.9990 chunk 872 optimal weight: 3.9990 chunk 262 optimal weight: 0.9990 overall best weight: 1.4788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 155 GLN E 49 ASN ** G 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 49 ASN J 50 GLN K 49 ASN K 101 ASN N 49 ASN N 155 GLN O 115 GLN ** P 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 49 ASN ** R 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 155 GLN W 49 ASN ** X 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 49 ASN ** a 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 49 ASN e 94 ASN g 115 GLN h 54 GLN i 49 ASN i 50 GLN ** j 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 115 GLN ** m 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 155 GLN p 115 GLN p 155 GLN ** q 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 94 ASN r 49 ASN r 101 ASN ** s 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 155 GLN u 49 ASN ** u 94 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 50 GLN x 49 ASN z 155 GLN 1 49 ASN 2 115 GLN 3 49 ASN 4 49 ASN 5 115 GLN 5 155 GLN ** 8 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 129 ASN 0 49 ASN LA 115 GLN LB 54 GLN LB 94 ASN LB 155 GLN LC 49 ASN ** LD 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** LD 155 GLN LE 49 ASN LH 115 GLN LI 49 ASN LI 101 ASN LJ 115 GLN LJ 155 GLN Total number of N/Q/H flips: 51 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8739 moved from start: 0.1548 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.044 79080 Z= 0.305 Angle : 0.593 14.720 108504 Z= 0.275 Chirality : 0.048 0.364 14808 Planarity : 0.005 0.048 13248 Dihedral : 9.143 88.603 19226 Min Nonbonded Distance : 2.194 Molprobity Statistics. All-atom Clashscore : 6.33 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.43 % Favored : 98.57 % Rotamer: Outliers : 2.45 % Allowed : 11.52 % Favored : 86.04 % 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: 1.49 (0.08), residues: 10008 helix: 2.85 (0.10), residues: 2256 sheet: 0.71 (0.09), residues: 3096 loop : 0.36 (0.09), residues: 4656 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.013 0.002 PHELI 100 TYR 0.014 0.001 TYRLA 154 ARG 0.007 0.001 ARG M 113 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20016 Ramachandran restraints generated. 10008 Oldfield, 0 Emsley, 10008 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20016 Ramachandran restraints generated. 10008 Oldfield, 0 Emsley, 10008 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 970 residues out of total 7920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 194 poor density : 776 time to evaluate : 6.308 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: B 71 ARG cc_start: 0.8227 (mmp-170) cc_final: 0.7853 (mmp-170) REVERT: F 129 ASN cc_start: 0.8010 (p0) cc_final: 0.7695 (p0) REVERT: H 71 ARG cc_start: 0.8175 (mmp-170) cc_final: 0.7672 (mmp-170) REVERT: H 117 ILE cc_start: 0.8670 (OUTLIER) cc_final: 0.8459 (pt) REVERT: K 71 ARG cc_start: 0.8113 (mmp-170) cc_final: 0.7697 (mmp-170) REVERT: M 120 GLU cc_start: 0.8336 (mt-10) cc_final: 0.8077 (mt-10) REVERT: Q 71 ARG cc_start: 0.8192 (mmp-170) cc_final: 0.7742 (mmp-170) REVERT: R 129 ASN cc_start: 0.7844 (p0) cc_final: 0.7382 (p0) REVERT: T 113 ARG cc_start: 0.8342 (mmm-85) cc_final: 0.8139 (tpp80) REVERT: T 117 ILE cc_start: 0.8728 (OUTLIER) cc_final: 0.8441 (pt) REVERT: Z 71 ARG cc_start: 0.8175 (mmp-170) cc_final: 0.7745 (mmp-170) REVERT: a 129 ASN cc_start: 0.8129 (p0) cc_final: 0.7734 (p0) REVERT: c 71 ARG cc_start: 0.8253 (mmp-170) cc_final: 0.7691 (mmp-170) REVERT: e 103 ASN cc_start: 0.7456 (t0) cc_final: 0.7064 (t0) REVERT: e 120 GLU cc_start: 0.8267 (mt-10) cc_final: 0.7959 (mt-10) REVERT: g 117 ILE cc_start: 0.8677 (OUTLIER) cc_final: 0.8382 (tp) REVERT: i 50 GLN cc_start: 0.8811 (OUTLIER) cc_final: 0.8578 (mm-40) REVERT: i 71 ARG cc_start: 0.8290 (mmp-170) cc_final: 0.7917 (mmp-170) REVERT: j 129 ASN cc_start: 0.8251 (p0) cc_final: 0.8010 (p0) REVERT: m 129 ASN cc_start: 0.7868 (p0) cc_final: 0.7463 (p0) REVERT: n 155 GLN cc_start: 0.8890 (mm-40) cc_final: 0.8625 (mm-40) REVERT: o 71 ARG cc_start: 0.8185 (mmp-170) cc_final: 0.7675 (mmp-170) REVERT: r 71 ARG cc_start: 0.8091 (mmp-170) cc_final: 0.7513 (mmp-170) REVERT: u 71 ARG cc_start: 0.8108 (mmp-170) cc_final: 0.7477 (mmp-170) REVERT: v 129 ASN cc_start: 0.7859 (p0) cc_final: 0.7539 (p0) REVERT: w 155 GLN cc_start: 0.8919 (mm110) cc_final: 0.8716 (mm-40) REVERT: x 71 ARG cc_start: 0.8150 (mmp-170) cc_final: 0.7681 (mmp-170) REVERT: x 94 ASN cc_start: 0.9083 (t0) cc_final: 0.8834 (t0) REVERT: x 117 ILE cc_start: 0.8713 (OUTLIER) cc_final: 0.8495 (tt) REVERT: z 120 GLU cc_start: 0.8301 (mt-10) cc_final: 0.8099 (mt-10) REVERT: 1 71 ARG cc_start: 0.8265 (mmp-170) cc_final: 0.7684 (mmp-170) REVERT: 3 71 ARG cc_start: 0.6887 (ptm160) cc_final: 0.6614 (ptt180) REVERT: 5 129 ASN cc_start: 0.7932 (p0) cc_final: 0.7614 (p0) REVERT: 7 71 ARG cc_start: 0.8165 (mmp-170) cc_final: 0.7600 (mmp-170) REVERT: 7 120 GLU cc_start: 0.8439 (mm-30) cc_final: 0.7949 (mm-30) REVERT: 8 129 ASN cc_start: 0.8079 (p0) cc_final: 0.7630 (p0) REVERT: LC 31 ILE cc_start: 0.9278 (OUTLIER) cc_final: 0.8959 (mp) REVERT: LF 50 GLN cc_start: 0.8936 (tp40) cc_final: 0.8683 (mm-40) REVERT: LG 129 ASN cc_start: 0.7699 (p0) cc_final: 0.7305 (p0) outliers start: 194 outliers final: 134 residues processed: 883 average time/residue: 0.9113 time to fit residues: 1272.2681 Evaluate side-chains 860 residues out of total 7920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 140 poor density : 720 time to evaluate : 6.255 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 44 ILE Chi-restraints excluded: chain B residue 47 ILE Chi-restraints excluded: chain B residue 56 LEU Chi-restraints excluded: chain B residue 144 ASN Chi-restraints excluded: chain C residue 144 ASN Chi-restraints excluded: chain E residue 47 ILE Chi-restraints excluded: chain E residue 53 ILE Chi-restraints excluded: chain E residue 56 LEU Chi-restraints excluded: chain E residue 144 ASN Chi-restraints excluded: chain F residue 144 ASN Chi-restraints excluded: chain H residue 47 ILE Chi-restraints excluded: chain H residue 53 ILE Chi-restraints excluded: chain H residue 56 LEU Chi-restraints excluded: chain H residue 117 ILE Chi-restraints excluded: chain H residue 144 ASN Chi-restraints excluded: chain I residue 144 ASN Chi-restraints excluded: chain K residue 47 ILE Chi-restraints excluded: chain K residue 56 LEU Chi-restraints excluded: chain K residue 121 VAL Chi-restraints excluded: chain K residue 144 ASN Chi-restraints excluded: chain N residue 47 ILE Chi-restraints excluded: chain N residue 56 LEU Chi-restraints excluded: chain N residue 144 ASN Chi-restraints excluded: chain O residue 53 ILE Chi-restraints excluded: chain P residue 127 LYS Chi-restraints excluded: chain Q residue 47 ILE Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 121 VAL Chi-restraints excluded: chain Q residue 144 ASN Chi-restraints excluded: chain R residue 43 LEU Chi-restraints excluded: chain R residue 135 SER Chi-restraints excluded: chain T residue 56 LEU Chi-restraints excluded: chain T residue 117 ILE Chi-restraints excluded: chain T residue 144 ASN Chi-restraints excluded: chain V residue 53 ILE Chi-restraints excluded: chain V residue 54 GLN Chi-restraints excluded: chain W residue 56 LEU Chi-restraints excluded: chain W residue 81 LYS Chi-restraints excluded: chain W residue 144 ASN Chi-restraints excluded: chain X residue 80 VAL Chi-restraints excluded: chain X residue 144 ASN Chi-restraints excluded: chain Y residue 58 SER Chi-restraints excluded: chain Z residue 47 ILE Chi-restraints excluded: chain Z residue 56 LEU Chi-restraints excluded: chain Z residue 121 VAL Chi-restraints excluded: chain Z residue 144 ASN Chi-restraints excluded: chain a residue 144 ASN Chi-restraints excluded: chain c residue 47 ILE Chi-restraints excluded: chain c residue 53 ILE Chi-restraints excluded: chain c residue 56 LEU Chi-restraints excluded: chain c residue 121 VAL Chi-restraints excluded: chain c residue 144 ASN Chi-restraints excluded: chain d residue 48 SER Chi-restraints excluded: chain d residue 53 ILE Chi-restraints excluded: chain f residue 47 ILE Chi-restraints excluded: chain f residue 56 LEU Chi-restraints excluded: chain f residue 117 ILE Chi-restraints excluded: chain f residue 121 VAL Chi-restraints excluded: chain f residue 144 ASN Chi-restraints excluded: chain g residue 117 ILE Chi-restraints excluded: chain h residue 54 GLN Chi-restraints excluded: chain i residue 47 ILE Chi-restraints excluded: chain i residue 50 GLN Chi-restraints excluded: chain i residue 56 LEU Chi-restraints excluded: chain i residue 144 ASN Chi-restraints excluded: chain j residue 135 SER Chi-restraints excluded: chain k residue 127 LYS Chi-restraints excluded: chain l residue 47 ILE Chi-restraints excluded: chain l residue 56 LEU Chi-restraints excluded: chain l residue 144 ASN Chi-restraints excluded: chain m residue 43 LEU Chi-restraints excluded: chain m residue 80 VAL Chi-restraints excluded: chain m residue 144 ASN Chi-restraints excluded: chain o residue 47 ILE Chi-restraints excluded: chain o residue 56 LEU Chi-restraints excluded: chain o residue 73 ILE Chi-restraints excluded: chain o residue 144 ASN Chi-restraints excluded: chain p residue 80 VAL Chi-restraints excluded: chain p residue 144 ASN Chi-restraints excluded: chain q residue 53 ILE Chi-restraints excluded: chain q residue 127 LYS Chi-restraints excluded: chain r residue 44 ILE Chi-restraints excluded: chain r residue 47 ILE Chi-restraints excluded: chain r residue 56 LEU Chi-restraints excluded: chain r residue 144 ASN Chi-restraints excluded: chain s residue 144 ASN Chi-restraints excluded: chain s residue 155 GLN Chi-restraints excluded: chain u residue 47 ILE Chi-restraints excluded: chain u residue 56 LEU Chi-restraints excluded: chain u residue 81 LYS Chi-restraints excluded: chain u residue 121 VAL Chi-restraints excluded: chain u residue 144 ASN Chi-restraints excluded: chain v residue 135 SER Chi-restraints excluded: chain v residue 144 ASN Chi-restraints excluded: chain x residue 56 LEU Chi-restraints excluded: chain x residue 117 ILE Chi-restraints excluded: chain x residue 144 ASN Chi-restraints excluded: chain y residue 80 VAL Chi-restraints excluded: chain z residue 54 GLN Chi-restraints excluded: chain 1 residue 47 ILE Chi-restraints excluded: chain 1 residue 56 LEU Chi-restraints excluded: chain 1 residue 81 LYS Chi-restraints excluded: chain 1 residue 144 ASN Chi-restraints excluded: chain 2 residue 144 ASN Chi-restraints excluded: chain 4 residue 47 ILE Chi-restraints excluded: chain 4 residue 56 LEU Chi-restraints excluded: chain 4 residue 81 LYS Chi-restraints excluded: chain 4 residue 144 ASN Chi-restraints excluded: chain 5 residue 135 SER Chi-restraints excluded: chain 7 residue 47 ILE Chi-restraints excluded: chain 7 residue 53 ILE Chi-restraints excluded: chain 7 residue 56 LEU Chi-restraints excluded: chain 7 residue 121 VAL Chi-restraints excluded: chain 7 residue 144 ASN Chi-restraints excluded: chain 8 residue 43 LEU Chi-restraints excluded: chain 0 residue 47 ILE Chi-restraints excluded: chain 0 residue 56 LEU Chi-restraints excluded: chain 0 residue 117 ILE Chi-restraints excluded: chain 0 residue 144 ASN Chi-restraints excluded: chain LA residue 16 LEU Chi-restraints excluded: chain LB residue 54 GLN Chi-restraints excluded: chain LB residue 105 THR Chi-restraints excluded: chain LB residue 127 LYS Chi-restraints excluded: chain LC residue 31 ILE Chi-restraints excluded: chain LC residue 47 ILE Chi-restraints excluded: chain LC residue 56 LEU Chi-restraints excluded: chain LC residue 121 VAL Chi-restraints excluded: chain LC residue 144 ASN Chi-restraints excluded: chain LF residue 47 ILE Chi-restraints excluded: chain LF residue 56 LEU Chi-restraints excluded: chain LF residue 117 ILE Chi-restraints excluded: chain LF residue 121 VAL Chi-restraints excluded: chain LF residue 144 ASN Chi-restraints excluded: chain LG residue 144 ASN Chi-restraints excluded: chain LI residue 47 ILE Chi-restraints excluded: chain LI residue 56 LEU Chi-restraints excluded: chain LI residue 117 ILE Chi-restraints excluded: chain LI residue 144 ASN Chi-restraints excluded: chain LJ residue 53 ILE Chi-restraints excluded: chain LJ residue 80 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 811 optimal weight: 3.9990 chunk 553 optimal weight: 3.9990 chunk 14 optimal weight: 3.9990 chunk 725 optimal weight: 9.9990 chunk 402 optimal weight: 6.9990 chunk 831 optimal weight: 0.9980 chunk 673 optimal weight: 0.8980 chunk 1 optimal weight: 0.7980 chunk 497 optimal weight: 1.9990 chunk 874 optimal weight: 0.5980 chunk 245 optimal weight: 2.9990 overall best weight: 1.0582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 94 ASN ** C 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 155 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 49 ASN ** G 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 49 ASN J 50 GLN K 49 ASN N 49 ASN ** P 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 49 ASN ** R 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 155 GLN W 49 ASN ** X 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 49 ASN ** a 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 49 ASN i 49 ASN ** j 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 49 ASN ** m 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 155 GLN p 115 GLN ** q 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 94 ASN r 49 ASN r 155 GLN ** s 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 155 GLN u 49 ASN ** u 94 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 49 ASN 1 49 ASN ** 1 94 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 50 GLN 2 115 GLN 3 49 ASN 4 49 ASN ** 5 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 155 GLN 7 49 ASN 8 115 GLN 9 129 ASN 0 49 ASN LC 49 ASN ** LD 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** LD 155 GLN LI 49 ASN LI 101 ASN ** LJ 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** LJ 155 GLN Total number of N/Q/H flips: 36 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8731 moved from start: 0.1717 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.040 79080 Z= 0.244 Angle : 0.569 10.741 108504 Z= 0.262 Chirality : 0.048 0.413 14808 Planarity : 0.005 0.046 13248 Dihedral : 8.993 89.173 19226 Min Nonbonded Distance : 2.191 Molprobity Statistics. All-atom Clashscore : 6.53 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.20 % Favored : 98.80 % Rotamer: Outliers : 2.56 % Allowed : 11.82 % Favored : 85.62 % 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: 1.53 (0.08), residues: 10008 helix: 2.88 (0.10), residues: 2256 sheet: 0.70 (0.09), residues: 3096 loop : 0.40 (0.09), residues: 4656 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.011 0.001 PHELI 39 TYR 0.013 0.001 TYRLA 154 ARG 0.007 0.001 ARG z 113 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20016 Ramachandran restraints generated. 10008 Oldfield, 0 Emsley, 10008 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20016 Ramachandran restraints generated. 10008 Oldfield, 0 Emsley, 10008 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 978 residues out of total 7920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 203 poor density : 775 time to evaluate : 6.270 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 154 TYR cc_start: 0.9317 (t80) cc_final: 0.9066 (t80) REVERT: F 129 ASN cc_start: 0.8046 (p0) cc_final: 0.7760 (p0) REVERT: H 71 ARG cc_start: 0.8212 (mmp-170) cc_final: 0.7730 (mmp-170) REVERT: H 113 ARG cc_start: 0.8220 (tpp80) cc_final: 0.7986 (tpp-160) REVERT: K 71 ARG cc_start: 0.8148 (mmp-170) cc_final: 0.7707 (mmp-170) REVERT: M 120 GLU cc_start: 0.8347 (mt-10) cc_final: 0.8079 (mt-10) REVERT: Q 71 ARG cc_start: 0.8172 (mmp-170) cc_final: 0.7825 (mmp-170) REVERT: R 129 ASN cc_start: 0.7844 (p0) cc_final: 0.7369 (p0) REVERT: T 71 ARG cc_start: 0.8068 (mmp-170) cc_final: 0.7391 (mmp-170) REVERT: T 117 ILE cc_start: 0.8710 (OUTLIER) cc_final: 0.8475 (pt) REVERT: U 129 ASN cc_start: 0.7933 (p0) cc_final: 0.7732 (p0) REVERT: Z 71 ARG cc_start: 0.8171 (mmp-170) cc_final: 0.7757 (mmp-170) REVERT: a 129 ASN cc_start: 0.8138 (p0) cc_final: 0.7791 (p0) REVERT: c 71 ARG cc_start: 0.8295 (mmp-170) cc_final: 0.7728 (mmp-170) REVERT: e 103 ASN cc_start: 0.7415 (t0) cc_final: 0.7044 (t0) REVERT: g 117 ILE cc_start: 0.8665 (OUTLIER) cc_final: 0.8368 (tp) REVERT: i 71 ARG cc_start: 0.8228 (mmp-170) cc_final: 0.7875 (mmp-170) REVERT: j 129 ASN cc_start: 0.8117 (p0) cc_final: 0.7896 (p0) REVERT: m 129 ASN cc_start: 0.7851 (p0) cc_final: 0.7462 (p0) REVERT: n 155 GLN cc_start: 0.8905 (mm-40) cc_final: 0.8610 (mm-40) REVERT: o 71 ARG cc_start: 0.8151 (mmp-170) cc_final: 0.7646 (mmp-170) REVERT: r 71 ARG cc_start: 0.8108 (mmp-170) cc_final: 0.7550 (mmp-170) REVERT: u 71 ARG cc_start: 0.8130 (mmp-170) cc_final: 0.7520 (mmp-170) REVERT: v 129 ASN cc_start: 0.7870 (p0) cc_final: 0.7556 (p0) REVERT: w 155 GLN cc_start: 0.8893 (mm110) cc_final: 0.8685 (mm-40) REVERT: x 71 ARG cc_start: 0.8172 (mmp-170) cc_final: 0.7701 (mmp-170) REVERT: x 94 ASN cc_start: 0.9066 (t0) cc_final: 0.8822 (t0) REVERT: z 120 GLU cc_start: 0.8317 (mt-10) cc_final: 0.8080 (mt-10) REVERT: 1 71 ARG cc_start: 0.8210 (mmp-170) cc_final: 0.7633 (mmp-170) REVERT: 3 71 ARG cc_start: 0.7000 (ptm160) cc_final: 0.6720 (ptt180) REVERT: 4 113 ARG cc_start: 0.8190 (tpp80) cc_final: 0.7949 (tpp-160) REVERT: 5 129 ASN cc_start: 0.7939 (p0) cc_final: 0.7632 (p0) REVERT: 7 71 ARG cc_start: 0.8124 (mmp-170) cc_final: 0.7570 (mmp-170) REVERT: 7 120 GLU cc_start: 0.8449 (mm-30) cc_final: 0.7966 (mm-30) REVERT: 8 129 ASN cc_start: 0.8060 (p0) cc_final: 0.7556 (p0) REVERT: LC 31 ILE cc_start: 0.9272 (OUTLIER) cc_final: 0.8942 (mp) REVERT: LF 50 GLN cc_start: 0.8920 (tp40) cc_final: 0.8696 (mm-40) REVERT: LG 129 ASN cc_start: 0.7713 (p0) cc_final: 0.7288 (p0) REVERT: LI 113 ARG cc_start: 0.8323 (tpp80) cc_final: 0.8059 (tpp-160) outliers start: 203 outliers final: 144 residues processed: 893 average time/residue: 0.8938 time to fit residues: 1259.2919 Evaluate side-chains 875 residues out of total 7920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 147 poor density : 728 time to evaluate : 6.214 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 127 LYS Chi-restraints excluded: chain B residue 44 ILE Chi-restraints excluded: chain B residue 47 ILE Chi-restraints excluded: chain B residue 56 LEU Chi-restraints excluded: chain B residue 144 ASN Chi-restraints excluded: chain C residue 144 ASN Chi-restraints excluded: chain E residue 47 ILE Chi-restraints excluded: chain E residue 53 ILE Chi-restraints excluded: chain E residue 56 LEU Chi-restraints excluded: chain E residue 144 ASN Chi-restraints excluded: chain F residue 144 ASN Chi-restraints excluded: chain H residue 47 ILE Chi-restraints excluded: chain H residue 53 ILE Chi-restraints excluded: chain H residue 56 LEU Chi-restraints excluded: chain H residue 144 ASN Chi-restraints excluded: chain I residue 144 ASN Chi-restraints excluded: chain J residue 53 ILE Chi-restraints excluded: chain K residue 47 ILE Chi-restraints excluded: chain K residue 56 LEU Chi-restraints excluded: chain K residue 121 VAL Chi-restraints excluded: chain K residue 144 ASN Chi-restraints excluded: chain N residue 47 ILE Chi-restraints excluded: chain N residue 56 LEU Chi-restraints excluded: chain N residue 144 ASN Chi-restraints excluded: chain O residue 53 ILE Chi-restraints excluded: chain O residue 135 SER Chi-restraints excluded: chain P residue 127 LYS Chi-restraints excluded: chain Q residue 47 ILE Chi-restraints excluded: chain Q residue 53 ILE Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 58 SER Chi-restraints excluded: chain Q residue 121 VAL Chi-restraints excluded: chain Q residue 144 ASN Chi-restraints excluded: chain R residue 43 LEU Chi-restraints excluded: chain R residue 135 SER Chi-restraints excluded: chain S residue 53 ILE Chi-restraints excluded: chain T residue 56 LEU Chi-restraints excluded: chain T residue 117 ILE Chi-restraints excluded: chain T residue 144 ASN Chi-restraints excluded: chain U residue 16 LEU Chi-restraints excluded: chain V residue 53 ILE Chi-restraints excluded: chain V residue 54 GLN Chi-restraints excluded: chain W residue 56 LEU Chi-restraints excluded: chain W residue 81 LYS Chi-restraints excluded: chain W residue 144 ASN Chi-restraints excluded: chain X residue 80 VAL Chi-restraints excluded: chain X residue 144 ASN Chi-restraints excluded: chain Z residue 47 ILE Chi-restraints excluded: chain Z residue 56 LEU Chi-restraints excluded: chain Z residue 121 VAL Chi-restraints excluded: chain Z residue 144 ASN Chi-restraints excluded: chain a residue 144 ASN Chi-restraints excluded: chain c residue 47 ILE Chi-restraints excluded: chain c residue 53 ILE Chi-restraints excluded: chain c residue 56 LEU Chi-restraints excluded: chain c residue 121 VAL Chi-restraints excluded: chain c residue 144 ASN Chi-restraints excluded: chain d residue 48 SER Chi-restraints excluded: chain d residue 53 ILE Chi-restraints excluded: chain d residue 80 VAL Chi-restraints excluded: chain f residue 47 ILE Chi-restraints excluded: chain f residue 56 LEU Chi-restraints excluded: chain f residue 117 ILE Chi-restraints excluded: chain f residue 121 VAL Chi-restraints excluded: chain f residue 144 ASN Chi-restraints excluded: chain g residue 80 VAL Chi-restraints excluded: chain g residue 117 ILE Chi-restraints excluded: chain i residue 47 ILE Chi-restraints excluded: chain i residue 56 LEU Chi-restraints excluded: chain i residue 81 LYS Chi-restraints excluded: chain i residue 137 THR Chi-restraints excluded: chain i residue 144 ASN Chi-restraints excluded: chain j residue 16 LEU Chi-restraints excluded: chain j residue 135 SER Chi-restraints excluded: chain k residue 127 LYS Chi-restraints excluded: chain l residue 47 ILE Chi-restraints excluded: chain l residue 56 LEU Chi-restraints excluded: chain l residue 78 ILE Chi-restraints excluded: chain l residue 144 ASN Chi-restraints excluded: chain m residue 43 LEU Chi-restraints excluded: chain m residue 80 VAL Chi-restraints excluded: chain m residue 144 ASN Chi-restraints excluded: chain n residue 127 LYS Chi-restraints excluded: chain o residue 47 ILE Chi-restraints excluded: chain o residue 56 LEU Chi-restraints excluded: chain o residue 73 ILE Chi-restraints excluded: chain o residue 144 ASN Chi-restraints excluded: chain p residue 80 VAL Chi-restraints excluded: chain p residue 144 ASN Chi-restraints excluded: chain q residue 53 ILE Chi-restraints excluded: chain r residue 44 ILE Chi-restraints excluded: chain r residue 47 ILE Chi-restraints excluded: chain r residue 56 LEU Chi-restraints excluded: chain r residue 144 ASN Chi-restraints excluded: chain r residue 155 GLN Chi-restraints excluded: chain s residue 144 ASN Chi-restraints excluded: chain u residue 47 ILE Chi-restraints excluded: chain u residue 56 LEU Chi-restraints excluded: chain u residue 81 LYS Chi-restraints excluded: chain u residue 121 VAL Chi-restraints excluded: chain u residue 144 ASN Chi-restraints excluded: chain v residue 135 SER Chi-restraints excluded: chain v residue 144 ASN Chi-restraints excluded: chain x residue 56 LEU Chi-restraints excluded: chain x residue 144 ASN Chi-restraints excluded: chain y residue 80 VAL Chi-restraints excluded: chain z residue 54 GLN Chi-restraints excluded: chain 1 residue 47 ILE Chi-restraints excluded: chain 1 residue 56 LEU Chi-restraints excluded: chain 1 residue 81 LYS Chi-restraints excluded: chain 1 residue 144 ASN Chi-restraints excluded: chain 2 residue 144 ASN Chi-restraints excluded: chain 4 residue 47 ILE Chi-restraints excluded: chain 4 residue 56 LEU Chi-restraints excluded: chain 4 residue 144 ASN Chi-restraints excluded: chain 5 residue 135 SER Chi-restraints excluded: chain 7 residue 47 ILE Chi-restraints excluded: chain 7 residue 53 ILE Chi-restraints excluded: chain 7 residue 56 LEU Chi-restraints excluded: chain 7 residue 121 VAL Chi-restraints excluded: chain 8 residue 43 LEU Chi-restraints excluded: chain 0 residue 47 ILE Chi-restraints excluded: chain 0 residue 56 LEU Chi-restraints excluded: chain 0 residue 117 ILE Chi-restraints excluded: chain 0 residue 122 THR Chi-restraints excluded: chain 0 residue 144 ASN Chi-restraints excluded: chain LA residue 53 ILE Chi-restraints excluded: chain LB residue 105 THR Chi-restraints excluded: chain LB residue 127 LYS Chi-restraints excluded: chain LC residue 31 ILE Chi-restraints excluded: chain LC residue 43 LEU Chi-restraints excluded: chain LC residue 47 ILE Chi-restraints excluded: chain LC residue 56 LEU Chi-restraints excluded: chain LC residue 121 VAL Chi-restraints excluded: chain LC residue 144 ASN Chi-restraints excluded: chain LF residue 47 ILE Chi-restraints excluded: chain LF residue 56 LEU Chi-restraints excluded: chain LF residue 117 ILE Chi-restraints excluded: chain LF residue 121 VAL Chi-restraints excluded: chain LF residue 144 ASN Chi-restraints excluded: chain LG residue 144 ASN Chi-restraints excluded: chain LI residue 47 ILE Chi-restraints excluded: chain LI residue 56 LEU Chi-restraints excluded: chain LI residue 117 ILE Chi-restraints excluded: chain LI residue 144 ASN Chi-restraints excluded: chain LJ residue 53 ILE Chi-restraints excluded: chain LJ residue 80 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 327 optimal weight: 0.6980 chunk 877 optimal weight: 3.9990 chunk 192 optimal weight: 0.9980 chunk 572 optimal weight: 2.9990 chunk 240 optimal weight: 1.9990 chunk 975 optimal weight: 0.6980 chunk 809 optimal weight: 6.9990 chunk 451 optimal weight: 1.9990 chunk 81 optimal weight: 4.9990 chunk 322 optimal weight: 1.9990 chunk 512 optimal weight: 2.9990 overall best weight: 1.2784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 155 GLN E 49 ASN ** G 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 49 ASN J 50 GLN K 49 ASN ** P 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 49 ASN T 155 GLN ** U 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 155 GLN W 49 ASN X 115 GLN ** X 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 49 ASN ** a 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 49 ASN h 50 GLN ** h 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 49 ASN ** j 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 54 GLN l 49 ASN ** m 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 155 GLN ** q 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 49 ASN s 115 GLN u 49 ASN ** u 94 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 155 GLN w 50 GLN x 49 ASN 1 49 ASN ** 1 94 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 49 ASN 4 49 ASN 5 115 GLN 7 49 ASN 8 115 GLN 9 129 ASN 0 49 ASN LC 49 ASN ** LD 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** LI 49 ASN ** LJ 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** LJ 155 GLN Total number of N/Q/H flips: 34 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8743 moved from start: 0.1898 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.052 79080 Z= 0.274 Angle : 0.572 9.862 108504 Z= 0.264 Chirality : 0.047 0.455 14808 Planarity : 0.005 0.043 13248 Dihedral : 8.883 89.982 19226 Min Nonbonded Distance : 2.142 Molprobity Statistics. All-atom Clashscore : 6.44 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.33 % Favored : 98.67 % Rotamer: Outliers : 2.65 % Allowed : 12.08 % Favored : 85.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.56 (0.08), residues: 10008 helix: 2.89 (0.10), residues: 2256 sheet: 0.73 (0.10), residues: 3072 loop : 0.43 (0.09), residues: 4680 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.011 0.002 PHELI 39 TYR 0.014 0.001 TYRLA 154 ARG 0.008 0.001 ARG z 113 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20016 Ramachandran restraints generated. 10008 Oldfield, 0 Emsley, 10008 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20016 Ramachandran restraints generated. 10008 Oldfield, 0 Emsley, 10008 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 975 residues out of total 7920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 210 poor density : 765 time to evaluate : 6.460 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 50 GLN cc_start: 0.8990 (tp40) cc_final: 0.8700 (tp40) REVERT: B 71 ARG cc_start: 0.8264 (mmp-170) cc_final: 0.7791 (mmp-170) REVERT: C 154 TYR cc_start: 0.9335 (t80) cc_final: 0.9094 (t80) REVERT: D 120 GLU cc_start: 0.8289 (mt-10) cc_final: 0.7943 (mt-10) REVERT: F 129 ASN cc_start: 0.8039 (p0) cc_final: 0.7769 (p0) REVERT: H 71 ARG cc_start: 0.8212 (mmp-170) cc_final: 0.7735 (mmp-170) REVERT: H 113 ARG cc_start: 0.8194 (tpp80) cc_final: 0.7991 (tpp-160) REVERT: K 71 ARG cc_start: 0.8118 (mmp-170) cc_final: 0.7670 (mmp-170) REVERT: R 129 ASN cc_start: 0.7891 (p0) cc_final: 0.7454 (p0) REVERT: T 71 ARG cc_start: 0.8087 (mmp-170) cc_final: 0.7437 (mmp-170) REVERT: T 117 ILE cc_start: 0.8676 (OUTLIER) cc_final: 0.8459 (pt) REVERT: Z 71 ARG cc_start: 0.8133 (mmp-170) cc_final: 0.7613 (mmp-170) REVERT: a 129 ASN cc_start: 0.8098 (p0) cc_final: 0.7738 (p0) REVERT: c 71 ARG cc_start: 0.8285 (mmp-170) cc_final: 0.7738 (mmp-170) REVERT: e 120 GLU cc_start: 0.8261 (mt-10) cc_final: 0.7924 (mt-10) REVERT: i 50 GLN cc_start: 0.8885 (OUTLIER) cc_final: 0.8576 (mm-40) REVERT: i 71 ARG cc_start: 0.8225 (mmp-170) cc_final: 0.7878 (mmp-170) REVERT: j 129 ASN cc_start: 0.8072 (p0) cc_final: 0.7856 (p0) REVERT: m 117 ILE cc_start: 0.8808 (OUTLIER) cc_final: 0.8485 (tp) REVERT: o 71 ARG cc_start: 0.8195 (mmp-170) cc_final: 0.7691 (mmp-170) REVERT: r 71 ARG cc_start: 0.8098 (mmp-170) cc_final: 0.7608 (mmp-170) REVERT: u 71 ARG cc_start: 0.8103 (mmp-170) cc_final: 0.7458 (mmp-170) REVERT: v 129 ASN cc_start: 0.7851 (p0) cc_final: 0.7534 (p0) REVERT: x 71 ARG cc_start: 0.8215 (mmp-170) cc_final: 0.7767 (mmp-170) REVERT: z 120 GLU cc_start: 0.8317 (mt-10) cc_final: 0.8061 (mt-10) REVERT: 1 71 ARG cc_start: 0.8238 (mmp-170) cc_final: 0.7654 (mmp-170) REVERT: 3 71 ARG cc_start: 0.7024 (ptm160) cc_final: 0.6745 (ptt180) REVERT: 4 113 ARG cc_start: 0.8176 (tpp80) cc_final: 0.7938 (tpp-160) REVERT: 5 129 ASN cc_start: 0.7972 (p0) cc_final: 0.7655 (p0) REVERT: 7 71 ARG cc_start: 0.8164 (mmp-170) cc_final: 0.7608 (mmp-170) REVERT: 7 120 GLU cc_start: 0.8484 (mm-30) cc_final: 0.8049 (mm-30) REVERT: 8 129 ASN cc_start: 0.8036 (p0) cc_final: 0.7553 (p0) REVERT: LC 31 ILE cc_start: 0.9290 (OUTLIER) cc_final: 0.8977 (mp) REVERT: LF 50 GLN cc_start: 0.8931 (tp40) cc_final: 0.8714 (mm-40) REVERT: LG 129 ASN cc_start: 0.7804 (p0) cc_final: 0.7366 (p0) REVERT: LI 113 ARG cc_start: 0.8346 (tpp80) cc_final: 0.8082 (tpp-160) outliers start: 210 outliers final: 141 residues processed: 891 average time/residue: 0.9035 time to fit residues: 1269.3626 Evaluate side-chains 857 residues out of total 7920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 145 poor density : 712 time to evaluate : 6.137 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 44 ILE Chi-restraints excluded: chain B residue 47 ILE Chi-restraints excluded: chain B residue 56 LEU Chi-restraints excluded: chain B residue 144 ASN Chi-restraints excluded: chain C residue 144 ASN Chi-restraints excluded: chain E residue 47 ILE Chi-restraints excluded: chain E residue 53 ILE Chi-restraints excluded: chain E residue 56 LEU Chi-restraints excluded: chain E residue 144 ASN Chi-restraints excluded: chain F residue 135 SER Chi-restraints excluded: chain F residue 144 ASN Chi-restraints excluded: chain H residue 47 ILE Chi-restraints excluded: chain H residue 53 ILE Chi-restraints excluded: chain H residue 56 LEU Chi-restraints excluded: chain H residue 144 ASN Chi-restraints excluded: chain I residue 144 ASN Chi-restraints excluded: chain J residue 53 ILE Chi-restraints excluded: chain K residue 47 ILE Chi-restraints excluded: chain K residue 56 LEU Chi-restraints excluded: chain K residue 121 VAL Chi-restraints excluded: chain K residue 144 ASN Chi-restraints excluded: chain L residue 16 LEU Chi-restraints excluded: chain N residue 47 ILE Chi-restraints excluded: chain N residue 56 LEU Chi-restraints excluded: chain N residue 144 ASN Chi-restraints excluded: chain O residue 53 ILE Chi-restraints excluded: chain O residue 135 SER Chi-restraints excluded: chain P residue 127 LYS Chi-restraints excluded: chain Q residue 47 ILE Chi-restraints excluded: chain Q residue 53 ILE Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 58 SER Chi-restraints excluded: chain Q residue 121 VAL Chi-restraints excluded: chain Q residue 144 ASN Chi-restraints excluded: chain R residue 43 LEU Chi-restraints excluded: chain R residue 135 SER Chi-restraints excluded: chain S residue 53 ILE Chi-restraints excluded: chain T residue 56 LEU Chi-restraints excluded: chain T residue 117 ILE Chi-restraints excluded: chain T residue 144 ASN Chi-restraints excluded: chain U residue 16 LEU Chi-restraints excluded: chain U residue 115 GLN Chi-restraints excluded: chain V residue 53 ILE Chi-restraints excluded: chain V residue 54 GLN Chi-restraints excluded: chain W residue 56 LEU Chi-restraints excluded: chain W residue 81 LYS Chi-restraints excluded: chain W residue 144 ASN Chi-restraints excluded: chain X residue 80 VAL Chi-restraints excluded: chain X residue 144 ASN Chi-restraints excluded: chain Z residue 47 ILE Chi-restraints excluded: chain Z residue 56 LEU Chi-restraints excluded: chain Z residue 121 VAL Chi-restraints excluded: chain Z residue 144 ASN Chi-restraints excluded: chain a residue 144 ASN Chi-restraints excluded: chain c residue 47 ILE Chi-restraints excluded: chain c residue 53 ILE Chi-restraints excluded: chain c residue 56 LEU Chi-restraints excluded: chain c residue 121 VAL Chi-restraints excluded: chain c residue 144 ASN Chi-restraints excluded: chain d residue 48 SER Chi-restraints excluded: chain d residue 53 ILE Chi-restraints excluded: chain d residue 80 VAL Chi-restraints excluded: chain f residue 47 ILE Chi-restraints excluded: chain f residue 56 LEU Chi-restraints excluded: chain f residue 117 ILE Chi-restraints excluded: chain f residue 121 VAL Chi-restraints excluded: chain f residue 144 ASN Chi-restraints excluded: chain g residue 80 VAL Chi-restraints excluded: chain i residue 47 ILE Chi-restraints excluded: chain i residue 50 GLN Chi-restraints excluded: chain i residue 56 LEU Chi-restraints excluded: chain i residue 81 LYS Chi-restraints excluded: chain i residue 137 THR Chi-restraints excluded: chain i residue 144 ASN Chi-restraints excluded: chain j residue 16 LEU Chi-restraints excluded: chain j residue 135 SER Chi-restraints excluded: chain k residue 127 LYS Chi-restraints excluded: chain l residue 47 ILE Chi-restraints excluded: chain l residue 56 LEU Chi-restraints excluded: chain l residue 78 ILE Chi-restraints excluded: chain l residue 144 ASN Chi-restraints excluded: chain m residue 43 LEU Chi-restraints excluded: chain m residue 80 VAL Chi-restraints excluded: chain m residue 117 ILE Chi-restraints excluded: chain m residue 144 ASN Chi-restraints excluded: chain n residue 127 LYS Chi-restraints excluded: chain o residue 47 ILE Chi-restraints excluded: chain o residue 56 LEU Chi-restraints excluded: chain o residue 73 ILE Chi-restraints excluded: chain o residue 144 ASN Chi-restraints excluded: chain p residue 80 VAL Chi-restraints excluded: chain p residue 144 ASN Chi-restraints excluded: chain q residue 53 ILE Chi-restraints excluded: chain q residue 127 LYS Chi-restraints excluded: chain r residue 44 ILE Chi-restraints excluded: chain r residue 47 ILE Chi-restraints excluded: chain r residue 56 LEU Chi-restraints excluded: chain r residue 144 ASN Chi-restraints excluded: chain u residue 47 ILE Chi-restraints excluded: chain u residue 56 LEU Chi-restraints excluded: chain u residue 81 LYS Chi-restraints excluded: chain u residue 121 VAL Chi-restraints excluded: chain u residue 144 ASN Chi-restraints excluded: chain v residue 135 SER Chi-restraints excluded: chain v residue 144 ASN Chi-restraints excluded: chain x residue 56 LEU Chi-restraints excluded: chain y residue 80 VAL Chi-restraints excluded: chain 1 residue 47 ILE Chi-restraints excluded: chain 1 residue 56 LEU Chi-restraints excluded: chain 1 residue 144 ASN Chi-restraints excluded: chain 2 residue 144 ASN Chi-restraints excluded: chain 4 residue 47 ILE Chi-restraints excluded: chain 4 residue 56 LEU Chi-restraints excluded: chain 4 residue 144 ASN Chi-restraints excluded: chain 5 residue 16 LEU Chi-restraints excluded: chain 5 residue 135 SER Chi-restraints excluded: chain 7 residue 47 ILE Chi-restraints excluded: chain 7 residue 53 ILE Chi-restraints excluded: chain 7 residue 56 LEU Chi-restraints excluded: chain 7 residue 121 VAL Chi-restraints excluded: chain 7 residue 144 ASN Chi-restraints excluded: chain 8 residue 43 LEU Chi-restraints excluded: chain 0 residue 47 ILE Chi-restraints excluded: chain 0 residue 56 LEU Chi-restraints excluded: chain 0 residue 117 ILE Chi-restraints excluded: chain 0 residue 122 THR Chi-restraints excluded: chain 0 residue 144 ASN Chi-restraints excluded: chain LA residue 53 ILE Chi-restraints excluded: chain LC residue 31 ILE Chi-restraints excluded: chain LC residue 56 LEU Chi-restraints excluded: chain LC residue 121 VAL Chi-restraints excluded: chain LC residue 144 ASN Chi-restraints excluded: chain LF residue 47 ILE Chi-restraints excluded: chain LF residue 56 LEU Chi-restraints excluded: chain LF residue 117 ILE Chi-restraints excluded: chain LF residue 121 VAL Chi-restraints excluded: chain LF residue 144 ASN Chi-restraints excluded: chain LG residue 144 ASN Chi-restraints excluded: chain LI residue 44 ILE Chi-restraints excluded: chain LI residue 47 ILE Chi-restraints excluded: chain LI residue 56 LEU Chi-restraints excluded: chain LI residue 117 ILE Chi-restraints excluded: chain LI residue 144 ASN Chi-restraints excluded: chain LJ residue 53 ILE Chi-restraints excluded: chain LJ residue 80 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 940 optimal weight: 0.8980 chunk 109 optimal weight: 0.0470 chunk 555 optimal weight: 7.9990 chunk 712 optimal weight: 0.9980 chunk 551 optimal weight: 0.0270 chunk 820 optimal weight: 0.0770 chunk 544 optimal weight: 3.9990 chunk 971 optimal weight: 0.0000 chunk 608 optimal weight: 4.9990 chunk 592 optimal weight: 2.9990 chunk 448 optimal weight: 0.9980 overall best weight: 0.2098 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 94 ASN C 50 GLN ** C 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 155 GLN E 49 ASN G 54 GLN J 50 GLN K 49 ASN P 49 ASN ** P 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 49 ASN T 49 ASN ** U 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 155 GLN ** X 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 49 ASN ** a 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 49 ASN h 54 GLN h 94 ASN ** j 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 49 ASN l 50 GLN ** m 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 155 GLN p 115 GLN ** p 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 94 ASN r 49 ASN r 155 GLN s 115 GLN u 49 ASN v 155 GLN x 49 ASN z 94 ASN 1 49 ASN ** 1 94 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 49 ASN 4 49 ASN 5 115 GLN 7 49 ASN 0 49 ASN LC 49 ASN LD 115 GLN LD 155 GLN LI 49 ASN ** LJ 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** LJ 155 GLN Total number of N/Q/H flips: 38 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8687 moved from start: 0.2106 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.041 79080 Z= 0.157 Angle : 0.548 11.840 108504 Z= 0.249 Chirality : 0.048 0.550 14808 Planarity : 0.005 0.042 13248 Dihedral : 8.735 89.890 19226 Min Nonbonded Distance : 2.162 Molprobity Statistics. All-atom Clashscore : 6.94 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.92 % Favored : 99.08 % Rotamer: Outliers : 2.26 % Allowed : 12.44 % Favored : 85.30 % 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: 1.63 (0.09), residues: 10008 helix: 3.03 (0.10), residues: 2256 sheet: 0.68 (0.10), residues: 3096 loop : 0.48 (0.09), residues: 4656 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.013 0.001 PHE 9 119 TYR 0.014 0.001 TYR v 154 ARG 0.009 0.001 ARG z 113 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20016 Ramachandran restraints generated. 10008 Oldfield, 0 Emsley, 10008 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20016 Ramachandran restraints generated. 10008 Oldfield, 0 Emsley, 10008 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 988 residues out of total 7920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 179 poor density : 809 time to evaluate : 6.384 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 50 GLN cc_start: 0.8921 (tp40) cc_final: 0.8640 (tp40) REVERT: B 71 ARG cc_start: 0.8238 (mmp-170) cc_final: 0.7730 (mmp-170) REVERT: C 154 TYR cc_start: 0.9298 (t80) cc_final: 0.9010 (t80) REVERT: D 120 GLU cc_start: 0.8298 (mt-10) cc_final: 0.7949 (mt-10) REVERT: F 129 ASN cc_start: 0.7991 (p0) cc_final: 0.7713 (p0) REVERT: H 71 ARG cc_start: 0.8200 (mmp-170) cc_final: 0.7739 (mmp-170) REVERT: K 71 ARG cc_start: 0.8081 (mmp-170) cc_final: 0.7650 (mmp-170) REVERT: L 81 LYS cc_start: 0.9287 (tttt) cc_final: 0.8882 (ttpt) REVERT: M 120 GLU cc_start: 0.8300 (mt-10) cc_final: 0.8053 (mt-10) REVERT: N 113 ARG cc_start: 0.8339 (mmm-85) cc_final: 0.8097 (tpp80) REVERT: Q 71 ARG cc_start: 0.8107 (mmp-170) cc_final: 0.7590 (mmp-170) REVERT: R 129 ASN cc_start: 0.7870 (p0) cc_final: 0.7433 (p0) REVERT: T 71 ARG cc_start: 0.8109 (mmp-170) cc_final: 0.7468 (mmp-170) REVERT: Z 71 ARG cc_start: 0.8121 (mmp-170) cc_final: 0.7606 (mmp-170) REVERT: a 129 ASN cc_start: 0.8095 (p0) cc_final: 0.7746 (p0) REVERT: c 71 ARG cc_start: 0.8277 (mmp-170) cc_final: 0.7752 (mmp-170) REVERT: e 120 GLU cc_start: 0.8188 (mt-10) cc_final: 0.7529 (mt-10) REVERT: i 71 ARG cc_start: 0.8290 (mmp-170) cc_final: 0.7892 (mmp-170) REVERT: j 129 ASN cc_start: 0.8061 (p0) cc_final: 0.7835 (p0) REVERT: o 71 ARG cc_start: 0.8163 (mmp-170) cc_final: 0.7665 (mmp-170) REVERT: p 49 ASN cc_start: 0.8555 (t0) cc_final: 0.8321 (t0) REVERT: q 120 GLU cc_start: 0.8039 (mt-10) cc_final: 0.7832 (mm-30) REVERT: q 127 LYS cc_start: 0.8470 (OUTLIER) cc_final: 0.8225 (tptm) REVERT: r 71 ARG cc_start: 0.8099 (mmp-170) cc_final: 0.7613 (mmp-170) REVERT: u 71 ARG cc_start: 0.8084 (mmp-170) cc_final: 0.7439 (mmp-170) REVERT: v 115 GLN cc_start: 0.8156 (mt0) cc_final: 0.7945 (mt0) REVERT: v 129 ASN cc_start: 0.7780 (p0) cc_final: 0.7455 (p0) REVERT: x 71 ARG cc_start: 0.8204 (mmp-170) cc_final: 0.7729 (mmp-170) REVERT: x 94 ASN cc_start: 0.8939 (t0) cc_final: 0.8693 (t0) REVERT: z 120 GLU cc_start: 0.8236 (mt-10) cc_final: 0.7977 (mt-10) REVERT: 1 71 ARG cc_start: 0.8202 (mmp-170) cc_final: 0.7609 (mmp-170) REVERT: 3 71 ARG cc_start: 0.7041 (ptm160) cc_final: 0.6760 (ptt180) REVERT: 5 129 ASN cc_start: 0.7938 (p0) cc_final: 0.7648 (p0) REVERT: 7 54 GLN cc_start: 0.9189 (mt0) cc_final: 0.8961 (mt0) REVERT: 7 71 ARG cc_start: 0.8140 (mmp-170) cc_final: 0.7582 (mmp-170) REVERT: 7 120 GLU cc_start: 0.8507 (mm-30) cc_final: 0.8154 (mm-30) REVERT: 8 129 ASN cc_start: 0.8003 (p0) cc_final: 0.7518 (p0) REVERT: LC 31 ILE cc_start: 0.9225 (OUTLIER) cc_final: 0.8864 (mp) REVERT: LF 50 GLN cc_start: 0.8925 (tp40) cc_final: 0.8709 (mm-40) REVERT: LF 113 ARG cc_start: 0.8267 (tpp80) cc_final: 0.8028 (tpp-160) REVERT: LG 129 ASN cc_start: 0.7610 (p0) cc_final: 0.7193 (p0) REVERT: LI 113 ARG cc_start: 0.8291 (tpp80) cc_final: 0.8079 (tpp-160) outliers start: 179 outliers final: 126 residues processed: 912 average time/residue: 0.8982 time to fit residues: 1294.1675 Evaluate side-chains 867 residues out of total 7920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 128 poor density : 739 time to evaluate : 6.170 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 44 ILE Chi-restraints excluded: chain B residue 47 ILE Chi-restraints excluded: chain B residue 144 ASN Chi-restraints excluded: chain C residue 50 GLN Chi-restraints excluded: chain C residue 144 ASN Chi-restraints excluded: chain C residue 155 GLN Chi-restraints excluded: chain E residue 53 ILE Chi-restraints excluded: chain E residue 56 LEU Chi-restraints excluded: chain F residue 144 ASN Chi-restraints excluded: chain H residue 47 ILE Chi-restraints excluded: chain H residue 53 ILE Chi-restraints excluded: chain H residue 56 LEU Chi-restraints excluded: chain H residue 144 ASN Chi-restraints excluded: chain I residue 144 ASN Chi-restraints excluded: chain K residue 56 LEU Chi-restraints excluded: chain K residue 121 VAL Chi-restraints excluded: chain K residue 144 ASN Chi-restraints excluded: chain L residue 16 LEU Chi-restraints excluded: chain N residue 47 ILE Chi-restraints excluded: chain N residue 56 LEU Chi-restraints excluded: chain N residue 144 ASN Chi-restraints excluded: chain O residue 53 ILE Chi-restraints excluded: chain Q residue 47 ILE Chi-restraints excluded: chain Q residue 53 ILE Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 58 SER Chi-restraints excluded: chain Q residue 121 VAL Chi-restraints excluded: chain Q residue 144 ASN Chi-restraints excluded: chain R residue 43 LEU Chi-restraints excluded: chain S residue 53 ILE Chi-restraints excluded: chain T residue 56 LEU Chi-restraints excluded: chain T residue 122 THR Chi-restraints excluded: chain T residue 144 ASN Chi-restraints excluded: chain U residue 16 LEU Chi-restraints excluded: chain V residue 53 ILE Chi-restraints excluded: chain V residue 54 GLN Chi-restraints excluded: chain W residue 56 LEU Chi-restraints excluded: chain X residue 144 ASN Chi-restraints excluded: chain Y residue 58 SER Chi-restraints excluded: chain Z residue 47 ILE Chi-restraints excluded: chain Z residue 56 LEU Chi-restraints excluded: chain Z residue 121 VAL Chi-restraints excluded: chain Z residue 144 ASN Chi-restraints excluded: chain a residue 144 ASN Chi-restraints excluded: chain c residue 53 ILE Chi-restraints excluded: chain c residue 56 LEU Chi-restraints excluded: chain c residue 121 VAL Chi-restraints excluded: chain c residue 144 ASN Chi-restraints excluded: chain d residue 48 SER Chi-restraints excluded: chain d residue 80 VAL Chi-restraints excluded: chain f residue 56 LEU Chi-restraints excluded: chain f residue 117 ILE Chi-restraints excluded: chain f residue 121 VAL Chi-restraints excluded: chain f residue 144 ASN Chi-restraints excluded: chain g residue 53 ILE Chi-restraints excluded: chain g residue 80 VAL Chi-restraints excluded: chain h residue 54 GLN Chi-restraints excluded: chain i residue 47 ILE Chi-restraints excluded: chain i residue 56 LEU Chi-restraints excluded: chain i residue 81 LYS Chi-restraints excluded: chain i residue 144 ASN Chi-restraints excluded: chain j residue 16 LEU Chi-restraints excluded: chain l residue 78 ILE Chi-restraints excluded: chain l residue 144 ASN Chi-restraints excluded: chain m residue 43 LEU Chi-restraints excluded: chain m residue 80 VAL Chi-restraints excluded: chain m residue 144 ASN Chi-restraints excluded: chain o residue 56 LEU Chi-restraints excluded: chain o residue 144 ASN Chi-restraints excluded: chain p residue 80 VAL Chi-restraints excluded: chain p residue 144 ASN Chi-restraints excluded: chain q residue 53 ILE Chi-restraints excluded: chain q residue 127 LYS Chi-restraints excluded: chain r residue 44 ILE Chi-restraints excluded: chain r residue 56 LEU Chi-restraints excluded: chain r residue 144 ASN Chi-restraints excluded: chain s residue 144 ASN Chi-restraints excluded: chain u residue 47 ILE Chi-restraints excluded: chain u residue 56 LEU Chi-restraints excluded: chain u residue 81 LYS Chi-restraints excluded: chain u residue 121 VAL Chi-restraints excluded: chain v residue 43 LEU Chi-restraints excluded: chain v residue 144 ASN Chi-restraints excluded: chain x residue 44 ILE Chi-restraints excluded: chain x residue 56 LEU Chi-restraints excluded: chain x residue 144 ASN Chi-restraints excluded: chain y residue 80 VAL Chi-restraints excluded: chain 1 residue 47 ILE Chi-restraints excluded: chain 1 residue 56 LEU Chi-restraints excluded: chain 1 residue 81 LYS Chi-restraints excluded: chain 1 residue 144 ASN Chi-restraints excluded: chain 2 residue 144 ASN Chi-restraints excluded: chain 4 residue 47 ILE Chi-restraints excluded: chain 4 residue 56 LEU Chi-restraints excluded: chain 4 residue 81 LYS Chi-restraints excluded: chain 4 residue 144 ASN Chi-restraints excluded: chain 5 residue 16 LEU Chi-restraints excluded: chain 7 residue 47 ILE Chi-restraints excluded: chain 7 residue 53 ILE Chi-restraints excluded: chain 7 residue 56 LEU Chi-restraints excluded: chain 7 residue 121 VAL Chi-restraints excluded: chain 8 residue 43 LEU Chi-restraints excluded: chain 8 residue 65 THR Chi-restraints excluded: chain 0 residue 47 ILE Chi-restraints excluded: chain 0 residue 56 LEU Chi-restraints excluded: chain 0 residue 117 ILE Chi-restraints excluded: chain 0 residue 144 ASN Chi-restraints excluded: chain LA residue 53 ILE Chi-restraints excluded: chain LA residue 65 THR Chi-restraints excluded: chain LB residue 105 THR Chi-restraints excluded: chain LC residue 31 ILE Chi-restraints excluded: chain LC residue 43 LEU Chi-restraints excluded: chain LC residue 56 LEU Chi-restraints excluded: chain LC residue 121 VAL Chi-restraints excluded: chain LC residue 144 ASN Chi-restraints excluded: chain LF residue 47 ILE Chi-restraints excluded: chain LF residue 53 ILE Chi-restraints excluded: chain LF residue 56 LEU Chi-restraints excluded: chain LF residue 117 ILE Chi-restraints excluded: chain LF residue 121 VAL Chi-restraints excluded: chain LG residue 144 ASN Chi-restraints excluded: chain LH residue 53 ILE Chi-restraints excluded: chain LI residue 44 ILE Chi-restraints excluded: chain LI residue 47 ILE Chi-restraints excluded: chain LI residue 56 LEU Chi-restraints excluded: chain LI residue 117 ILE Chi-restraints excluded: chain LI residue 121 VAL Chi-restraints excluded: chain LI residue 144 ASN Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 601 optimal weight: 0.0980 chunk 387 optimal weight: 2.9990 chunk 580 optimal weight: 1.9990 chunk 292 optimal weight: 4.9990 chunk 190 optimal weight: 0.9980 chunk 188 optimal weight: 2.9990 chunk 617 optimal weight: 0.7980 chunk 661 optimal weight: 1.9990 chunk 480 optimal weight: 4.9990 chunk 90 optimal weight: 3.9990 chunk 763 optimal weight: 0.0010 overall best weight: 0.7788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 49 ASN ** A 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 49 ASN F 115 GLN I 115 GLN K 49 ASN M 94 ASN N 155 GLN P 49 ASN ** P 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 49 ASN S 49 ASN T 129 ASN ** U 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 155 GLN W 54 GLN Z 49 ASN ** a 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 49 ASN c 54 GLN h 50 GLN i 49 ASN l 49 ASN l 50 GLN ** m 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 155 GLN n 49 ASN o 129 ASN ** q 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 49 ASN u 49 ASN ** u 94 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 155 GLN x 49 ASN ** y 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 49 ASN ** 1 94 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 49 ASN 4 49 ASN ** 5 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 49 ASN 0 49 ASN LB 94 ASN LC 49 ASN LD 155 GLN LE 94 ASN LG 115 GLN LG 155 GLN LI 49 ASN ** LJ 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** LJ 155 GLN Total number of N/Q/H flips: 40 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8709 moved from start: 0.2177 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 79080 Z= 0.208 Angle : 0.560 10.685 108504 Z= 0.256 Chirality : 0.047 0.694 14808 Planarity : 0.004 0.042 13248 Dihedral : 8.886 96.911 19224 Min Nonbonded Distance : 2.210 Molprobity Statistics. All-atom Clashscore : 6.59 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.23 % Favored : 98.77 % Rotamer: Outliers : 2.15 % Allowed : 12.66 % Favored : 85.19 % 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: 1.75 (0.09), residues: 10008 helix: 3.11 (0.10), residues: 2256 sheet: 0.77 (0.10), residues: 3072 loop : 0.56 (0.09), residues: 4680 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.010 0.001 PHE N 41 TYR 0.013 0.001 TYR C 154 ARG 0.009 0.001 ARG V 113 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20016 Ramachandran restraints generated. 10008 Oldfield, 0 Emsley, 10008 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20016 Ramachandran restraints generated. 10008 Oldfield, 0 Emsley, 10008 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 918 residues out of total 7920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 170 poor density : 748 time to evaluate : 6.525 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 50 GLN cc_start: 0.8937 (tp40) cc_final: 0.8658 (tp40) REVERT: B 71 ARG cc_start: 0.8228 (mmp-170) cc_final: 0.7766 (mmp-170) REVERT: D 120 GLU cc_start: 0.8302 (mt-10) cc_final: 0.7939 (mt-10) REVERT: F 129 ASN cc_start: 0.8002 (p0) cc_final: 0.7721 (p0) REVERT: H 71 ARG cc_start: 0.8212 (mmp-170) cc_final: 0.7540 (mmp-170) REVERT: N 113 ARG cc_start: 0.8321 (mmm-85) cc_final: 0.8102 (tpp80) REVERT: Q 71 ARG cc_start: 0.8153 (mmp-170) cc_final: 0.7527 (mmp-170) REVERT: R 129 ASN cc_start: 0.7858 (p0) cc_final: 0.7432 (p0) REVERT: T 71 ARG cc_start: 0.8087 (mmp-170) cc_final: 0.7430 (mmp-170) REVERT: Z 71 ARG cc_start: 0.8118 (mmp-170) cc_final: 0.7605 (mmp-170) REVERT: a 129 ASN cc_start: 0.8096 (p0) cc_final: 0.7753 (p0) REVERT: c 71 ARG cc_start: 0.8308 (mmp-170) cc_final: 0.7777 (mmp-170) REVERT: i 71 ARG cc_start: 0.8291 (mmp-170) cc_final: 0.7899 (mmp-170) REVERT: j 129 ASN cc_start: 0.8062 (p0) cc_final: 0.7847 (p0) REVERT: o 71 ARG cc_start: 0.8159 (mmp-170) cc_final: 0.7557 (mmp-170) REVERT: p 49 ASN cc_start: 0.8576 (t0) cc_final: 0.8352 (t0) REVERT: p 71 ARG cc_start: 0.7464 (ptm160) cc_final: 0.6854 (ttp-170) REVERT: q 120 GLU cc_start: 0.7954 (mt-10) cc_final: 0.7746 (tt0) REVERT: q 127 LYS cc_start: 0.8511 (OUTLIER) cc_final: 0.8267 (tptm) REVERT: v 129 ASN cc_start: 0.7784 (p0) cc_final: 0.7470 (p0) REVERT: x 71 ARG cc_start: 0.8171 (mmp-170) cc_final: 0.7771 (mmp-170) REVERT: x 94 ASN cc_start: 0.8970 (t0) cc_final: 0.8747 (t0) REVERT: z 120 GLU cc_start: 0.8249 (mt-10) cc_final: 0.7987 (mt-10) REVERT: 1 71 ARG cc_start: 0.8212 (mmp-170) cc_final: 0.7634 (mmp-170) REVERT: 3 71 ARG cc_start: 0.7035 (ptm160) cc_final: 0.6738 (ptt180) REVERT: 5 129 ASN cc_start: 0.7941 (p0) cc_final: 0.7666 (p0) REVERT: 7 120 GLU cc_start: 0.8503 (mm-30) cc_final: 0.8151 (mm-30) REVERT: LC 31 ILE cc_start: 0.9260 (OUTLIER) cc_final: 0.8907 (mp) REVERT: LF 50 GLN cc_start: 0.8935 (tp40) cc_final: 0.8722 (mm-40) REVERT: LG 129 ASN cc_start: 0.7615 (p0) cc_final: 0.7189 (p0) REVERT: LI 113 ARG cc_start: 0.8297 (tpp80) cc_final: 0.8089 (tpp-160) outliers start: 170 outliers final: 131 residues processed: 846 average time/residue: 0.9234 time to fit residues: 1227.5085 Evaluate side-chains 848 residues out of total 7920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 133 poor density : 715 time to evaluate : 6.315 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 44 ILE Chi-restraints excluded: chain B residue 47 ILE Chi-restraints excluded: chain B residue 56 LEU Chi-restraints excluded: chain B residue 144 ASN Chi-restraints excluded: chain C residue 144 ASN Chi-restraints excluded: chain E residue 53 ILE Chi-restraints excluded: chain E residue 56 LEU Chi-restraints excluded: chain F residue 144 ASN Chi-restraints excluded: chain H residue 47 ILE Chi-restraints excluded: chain H residue 53 ILE Chi-restraints excluded: chain H residue 56 LEU Chi-restraints excluded: chain H residue 144 ASN Chi-restraints excluded: chain I residue 144 ASN Chi-restraints excluded: chain K residue 56 LEU Chi-restraints excluded: chain K residue 121 VAL Chi-restraints excluded: chain K residue 144 ASN Chi-restraints excluded: chain L residue 16 LEU Chi-restraints excluded: chain N residue 47 ILE Chi-restraints excluded: chain N residue 56 LEU Chi-restraints excluded: chain N residue 144 ASN Chi-restraints excluded: chain O residue 16 LEU Chi-restraints excluded: chain O residue 53 ILE Chi-restraints excluded: chain O residue 135 SER Chi-restraints excluded: chain Q residue 47 ILE Chi-restraints excluded: chain Q residue 53 ILE Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 58 SER Chi-restraints excluded: chain Q residue 121 VAL Chi-restraints excluded: chain Q residue 144 ASN Chi-restraints excluded: chain R residue 43 LEU Chi-restraints excluded: chain R residue 144 ASN Chi-restraints excluded: chain S residue 53 ILE Chi-restraints excluded: chain T residue 56 LEU Chi-restraints excluded: chain T residue 122 THR Chi-restraints excluded: chain T residue 144 ASN Chi-restraints excluded: chain U residue 16 LEU Chi-restraints excluded: chain V residue 53 ILE Chi-restraints excluded: chain V residue 54 GLN Chi-restraints excluded: chain W residue 53 ILE Chi-restraints excluded: chain W residue 56 LEU Chi-restraints excluded: chain X residue 73 ILE Chi-restraints excluded: chain X residue 80 VAL Chi-restraints excluded: chain X residue 144 ASN Chi-restraints excluded: chain Z residue 47 ILE Chi-restraints excluded: chain Z residue 56 LEU Chi-restraints excluded: chain Z residue 121 VAL Chi-restraints excluded: chain Z residue 144 ASN Chi-restraints excluded: chain a residue 144 ASN Chi-restraints excluded: chain c residue 53 ILE Chi-restraints excluded: chain c residue 56 LEU Chi-restraints excluded: chain c residue 121 VAL Chi-restraints excluded: chain c residue 144 ASN Chi-restraints excluded: chain d residue 48 SER Chi-restraints excluded: chain d residue 80 VAL Chi-restraints excluded: chain f residue 56 LEU Chi-restraints excluded: chain f residue 117 ILE Chi-restraints excluded: chain f residue 121 VAL Chi-restraints excluded: chain f residue 144 ASN Chi-restraints excluded: chain g residue 53 ILE Chi-restraints excluded: chain g residue 80 VAL Chi-restraints excluded: chain i residue 56 LEU Chi-restraints excluded: chain i residue 81 LYS Chi-restraints excluded: chain i residue 144 ASN Chi-restraints excluded: chain j residue 16 LEU Chi-restraints excluded: chain l residue 47 ILE Chi-restraints excluded: chain l residue 56 LEU Chi-restraints excluded: chain l residue 78 ILE Chi-restraints excluded: chain l residue 144 ASN Chi-restraints excluded: chain m residue 43 LEU Chi-restraints excluded: chain m residue 80 VAL Chi-restraints excluded: chain m residue 144 ASN Chi-restraints excluded: chain o residue 53 ILE Chi-restraints excluded: chain o residue 56 LEU Chi-restraints excluded: chain o residue 73 ILE Chi-restraints excluded: chain o residue 144 ASN Chi-restraints excluded: chain p residue 80 VAL Chi-restraints excluded: chain p residue 144 ASN Chi-restraints excluded: chain q residue 53 ILE Chi-restraints excluded: chain q residue 127 LYS Chi-restraints excluded: chain r residue 44 ILE Chi-restraints excluded: chain r residue 56 LEU Chi-restraints excluded: chain r residue 144 ASN Chi-restraints excluded: chain s residue 73 ILE Chi-restraints excluded: chain s residue 144 ASN Chi-restraints excluded: chain u residue 47 ILE Chi-restraints excluded: chain u residue 56 LEU Chi-restraints excluded: chain u residue 81 LYS Chi-restraints excluded: chain u residue 121 VAL Chi-restraints excluded: chain v residue 144 ASN Chi-restraints excluded: chain x residue 44 ILE Chi-restraints excluded: chain x residue 56 LEU Chi-restraints excluded: chain x residue 144 ASN Chi-restraints excluded: chain y residue 80 VAL Chi-restraints excluded: chain 1 residue 47 ILE Chi-restraints excluded: chain 1 residue 56 LEU Chi-restraints excluded: chain 1 residue 81 LYS Chi-restraints excluded: chain 1 residue 144 ASN Chi-restraints excluded: chain 2 residue 144 ASN Chi-restraints excluded: chain 4 residue 56 LEU Chi-restraints excluded: chain 4 residue 81 LYS Chi-restraints excluded: chain 4 residue 144 ASN Chi-restraints excluded: chain 5 residue 16 LEU Chi-restraints excluded: chain 7 residue 47 ILE Chi-restraints excluded: chain 7 residue 53 ILE Chi-restraints excluded: chain 7 residue 56 LEU Chi-restraints excluded: chain 7 residue 121 VAL Chi-restraints excluded: chain 8 residue 43 LEU Chi-restraints excluded: chain 0 residue 47 ILE Chi-restraints excluded: chain 0 residue 56 LEU Chi-restraints excluded: chain 0 residue 117 ILE Chi-restraints excluded: chain 0 residue 144 ASN Chi-restraints excluded: chain LA residue 53 ILE Chi-restraints excluded: chain LB residue 73 ILE Chi-restraints excluded: chain LB residue 105 THR Chi-restraints excluded: chain LC residue 31 ILE Chi-restraints excluded: chain LC residue 47 ILE Chi-restraints excluded: chain LC residue 53 ILE Chi-restraints excluded: chain LC residue 56 LEU Chi-restraints excluded: chain LC residue 121 VAL Chi-restraints excluded: chain LC residue 144 ASN Chi-restraints excluded: chain LF residue 47 ILE Chi-restraints excluded: chain LF residue 53 ILE Chi-restraints excluded: chain LF residue 56 LEU Chi-restraints excluded: chain LF residue 117 ILE Chi-restraints excluded: chain LF residue 121 VAL Chi-restraints excluded: chain LG residue 144 ASN Chi-restraints excluded: chain LH residue 53 ILE Chi-restraints excluded: chain LI residue 44 ILE Chi-restraints excluded: chain LI residue 47 ILE Chi-restraints excluded: chain LI residue 56 LEU Chi-restraints excluded: chain LI residue 117 ILE Chi-restraints excluded: chain LI residue 121 VAL Chi-restraints excluded: chain LI residue 144 ASN Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 883 optimal weight: 2.9990 chunk 930 optimal weight: 3.9990 chunk 849 optimal weight: 4.9990 chunk 905 optimal weight: 8.9990 chunk 544 optimal weight: 1.9990 chunk 394 optimal weight: 3.9990 chunk 710 optimal weight: 0.0050 chunk 277 optimal weight: 0.7980 chunk 818 optimal weight: 2.9990 chunk 856 optimal weight: 0.9980 chunk 902 optimal weight: 2.9990 overall best weight: 1.3598 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 49 ASN ** A 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 115 GLN E 49 ASN F 115 GLN I 115 GLN J 50 GLN K 49 ASN N 155 GLN ** P 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 49 ASN ** R 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 155 GLN ** U 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 155 GLN Z 49 ASN ** a 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 49 ASN d 155 GLN f 49 ASN f 129 ASN l 49 ASN l 50 GLN m 115 GLN ** m 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 155 GLN n 49 ASN ** p 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 94 ASN r 49 ASN s 155 GLN u 49 ASN ** u 94 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 49 ASN 1 49 ASN ** 1 94 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 49 ASN 4 49 ASN ** 5 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 49 ASN 0 49 ASN LC 49 ASN LE 155 GLN LI 49 ASN ** LJ 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 34 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8738 moved from start: 0.2231 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.050 79080 Z= 0.284 Angle : 0.577 11.994 108504 Z= 0.267 Chirality : 0.048 1.091 14808 Planarity : 0.004 0.042 13248 Dihedral : 8.612 89.804 19224 Min Nonbonded Distance : 2.189 Molprobity Statistics. All-atom Clashscore : 6.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.34 % Favored : 98.66 % Rotamer: Outliers : 2.15 % Allowed : 12.75 % Favored : 85.10 % 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: 1.74 (0.09), residues: 10008 helix: 3.14 (0.10), residues: 2280 sheet: 0.71 (0.10), residues: 3072 loop : 0.57 (0.09), residues: 4656 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.014 0.002 PHE N 41 TYR 0.022 0.001 TYR v 154 ARG 0.010 0.001 ARGLH 113 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20016 Ramachandran restraints generated. 10008 Oldfield, 0 Emsley, 10008 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20016 Ramachandran restraints generated. 10008 Oldfield, 0 Emsley, 10008 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 899 residues out of total 7920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 170 poor density : 729 time to evaluate : 6.300 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 50 GLN cc_start: 0.8990 (tp40) cc_final: 0.8722 (tp40) REVERT: B 71 ARG cc_start: 0.8261 (mmp-170) cc_final: 0.7779 (mmp-170) REVERT: D 120 GLU cc_start: 0.8315 (mt-10) cc_final: 0.7962 (mt-10) REVERT: F 129 ASN cc_start: 0.7950 (p0) cc_final: 0.7713 (p0) REVERT: K 71 ARG cc_start: 0.8073 (mmp-170) cc_final: 0.7552 (mmp-170) REVERT: L 71 ARG cc_start: 0.7666 (ptm160) cc_final: 0.7459 (ptm160) REVERT: Q 71 ARG cc_start: 0.8167 (mmp-170) cc_final: 0.7527 (mmp-170) REVERT: R 129 ASN cc_start: 0.7933 (p0) cc_final: 0.7503 (p0) REVERT: T 71 ARG cc_start: 0.8104 (mmp-170) cc_final: 0.7338 (mmp-170) REVERT: Z 71 ARG cc_start: 0.8132 (mmp-170) cc_final: 0.7619 (mmp-170) REVERT: a 129 ASN cc_start: 0.8121 (p0) cc_final: 0.7774 (p0) REVERT: c 71 ARG cc_start: 0.8289 (mmp-170) cc_final: 0.7746 (mmp-170) REVERT: i 71 ARG cc_start: 0.8300 (mmp-170) cc_final: 0.7889 (mmp-170) REVERT: j 129 ASN cc_start: 0.8045 (p0) cc_final: 0.7838 (p0) REVERT: m 71 ARG cc_start: 0.7855 (ptm160) cc_final: 0.7618 (ptm160) REVERT: p 49 ASN cc_start: 0.8612 (t0) cc_final: 0.8384 (t0) REVERT: q 127 LYS cc_start: 0.8550 (OUTLIER) cc_final: 0.8271 (tptm) REVERT: r 71 ARG cc_start: 0.8140 (mmp-170) cc_final: 0.7604 (mmp-170) REVERT: u 71 ARG cc_start: 0.7966 (mmp-170) cc_final: 0.7331 (mmp-170) REVERT: v 129 ASN cc_start: 0.7893 (p0) cc_final: 0.7590 (p0) REVERT: x 71 ARG cc_start: 0.8191 (mmp-170) cc_final: 0.7754 (mmp-170) REVERT: x 94 ASN cc_start: 0.9030 (t0) cc_final: 0.8790 (t0) REVERT: z 120 GLU cc_start: 0.8264 (mt-10) cc_final: 0.8014 (mt-10) REVERT: 1 71 ARG cc_start: 0.8225 (mmp-170) cc_final: 0.7646 (mmp-170) REVERT: 5 129 ASN cc_start: 0.7962 (p0) cc_final: 0.7699 (p0) REVERT: 7 120 GLU cc_start: 0.8521 (mm-30) cc_final: 0.8148 (mm-30) REVERT: LC 31 ILE cc_start: 0.9293 (OUTLIER) cc_final: 0.8921 (mp) REVERT: LG 129 ASN cc_start: 0.7632 (p0) cc_final: 0.7212 (p0) outliers start: 170 outliers final: 135 residues processed: 820 average time/residue: 0.9271 time to fit residues: 1194.9611 Evaluate side-chains 833 residues out of total 7920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 137 poor density : 696 time to evaluate : 6.250 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 44 ILE Chi-restraints excluded: chain B residue 47 ILE Chi-restraints excluded: chain B residue 56 LEU Chi-restraints excluded: chain B residue 144 ASN Chi-restraints excluded: chain C residue 144 ASN Chi-restraints excluded: chain E residue 53 ILE Chi-restraints excluded: chain E residue 56 LEU Chi-restraints excluded: chain E residue 144 ASN Chi-restraints excluded: chain F residue 144 ASN Chi-restraints excluded: chain H residue 47 ILE Chi-restraints excluded: chain H residue 53 ILE Chi-restraints excluded: chain H residue 56 LEU Chi-restraints excluded: chain H residue 144 ASN Chi-restraints excluded: chain I residue 144 ASN Chi-restraints excluded: chain K residue 56 LEU Chi-restraints excluded: chain K residue 121 VAL Chi-restraints excluded: chain K residue 144 ASN Chi-restraints excluded: chain L residue 16 LEU Chi-restraints excluded: chain N residue 47 ILE Chi-restraints excluded: chain N residue 56 LEU Chi-restraints excluded: chain N residue 144 ASN Chi-restraints excluded: chain O residue 53 ILE Chi-restraints excluded: chain O residue 135 SER Chi-restraints excluded: chain Q residue 47 ILE Chi-restraints excluded: chain Q residue 53 ILE Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 58 SER Chi-restraints excluded: chain Q residue 121 VAL Chi-restraints excluded: chain Q residue 144 ASN Chi-restraints excluded: chain R residue 43 LEU Chi-restraints excluded: chain R residue 144 ASN Chi-restraints excluded: chain S residue 53 ILE Chi-restraints excluded: chain T residue 56 LEU Chi-restraints excluded: chain T residue 144 ASN Chi-restraints excluded: chain U residue 16 LEU Chi-restraints excluded: chain U residue 115 GLN Chi-restraints excluded: chain U residue 144 ASN Chi-restraints excluded: chain V residue 53 ILE Chi-restraints excluded: chain V residue 54 GLN Chi-restraints excluded: chain W residue 53 ILE Chi-restraints excluded: chain W residue 56 LEU Chi-restraints excluded: chain X residue 73 ILE Chi-restraints excluded: chain X residue 80 VAL Chi-restraints excluded: chain Y residue 58 SER Chi-restraints excluded: chain Z residue 47 ILE Chi-restraints excluded: chain Z residue 56 LEU Chi-restraints excluded: chain Z residue 121 VAL Chi-restraints excluded: chain Z residue 144 ASN Chi-restraints excluded: chain a residue 43 LEU Chi-restraints excluded: chain a residue 144 ASN Chi-restraints excluded: chain c residue 53 ILE Chi-restraints excluded: chain c residue 56 LEU Chi-restraints excluded: chain c residue 121 VAL Chi-restraints excluded: chain c residue 144 ASN Chi-restraints excluded: chain d residue 48 SER Chi-restraints excluded: chain d residue 80 VAL Chi-restraints excluded: chain f residue 56 LEU Chi-restraints excluded: chain f residue 117 ILE Chi-restraints excluded: chain f residue 144 ASN Chi-restraints excluded: chain g residue 80 VAL Chi-restraints excluded: chain i residue 56 LEU Chi-restraints excluded: chain i residue 144 ASN Chi-restraints excluded: chain j residue 16 LEU Chi-restraints excluded: chain j residue 135 SER Chi-restraints excluded: chain k residue 127 LYS Chi-restraints excluded: chain l residue 47 ILE Chi-restraints excluded: chain l residue 56 LEU Chi-restraints excluded: chain l residue 144 ASN Chi-restraints excluded: chain m residue 43 LEU Chi-restraints excluded: chain m residue 80 VAL Chi-restraints excluded: chain m residue 144 ASN Chi-restraints excluded: chain n residue 127 LYS Chi-restraints excluded: chain o residue 53 ILE Chi-restraints excluded: chain o residue 56 LEU Chi-restraints excluded: chain o residue 73 ILE Chi-restraints excluded: chain o residue 144 ASN Chi-restraints excluded: chain p residue 80 VAL Chi-restraints excluded: chain p residue 144 ASN Chi-restraints excluded: chain q residue 53 ILE Chi-restraints excluded: chain q residue 127 LYS Chi-restraints excluded: chain r residue 44 ILE Chi-restraints excluded: chain r residue 56 LEU Chi-restraints excluded: chain r residue 144 ASN Chi-restraints excluded: chain s residue 73 ILE Chi-restraints excluded: chain s residue 144 ASN Chi-restraints excluded: chain u residue 47 ILE Chi-restraints excluded: chain u residue 56 LEU Chi-restraints excluded: chain u residue 121 VAL Chi-restraints excluded: chain u residue 144 ASN Chi-restraints excluded: chain v residue 43 LEU Chi-restraints excluded: chain v residue 144 ASN Chi-restraints excluded: chain x residue 56 LEU Chi-restraints excluded: chain x residue 144 ASN Chi-restraints excluded: chain y residue 80 VAL Chi-restraints excluded: chain 1 residue 47 ILE Chi-restraints excluded: chain 1 residue 56 LEU Chi-restraints excluded: chain 1 residue 81 LYS Chi-restraints excluded: chain 1 residue 144 ASN Chi-restraints excluded: chain 2 residue 144 ASN Chi-restraints excluded: chain 4 residue 56 LEU Chi-restraints excluded: chain 4 residue 81 LYS Chi-restraints excluded: chain 4 residue 144 ASN Chi-restraints excluded: chain 5 residue 16 LEU Chi-restraints excluded: chain 7 residue 47 ILE Chi-restraints excluded: chain 7 residue 53 ILE Chi-restraints excluded: chain 7 residue 56 LEU Chi-restraints excluded: chain 7 residue 121 VAL Chi-restraints excluded: chain 7 residue 144 ASN Chi-restraints excluded: chain 8 residue 43 LEU Chi-restraints excluded: chain 0 residue 47 ILE Chi-restraints excluded: chain 0 residue 56 LEU Chi-restraints excluded: chain 0 residue 117 ILE Chi-restraints excluded: chain 0 residue 144 ASN Chi-restraints excluded: chain LA residue 53 ILE Chi-restraints excluded: chain LB residue 73 ILE Chi-restraints excluded: chain LB residue 105 THR Chi-restraints excluded: chain LC residue 31 ILE Chi-restraints excluded: chain LC residue 47 ILE Chi-restraints excluded: chain LC residue 53 ILE Chi-restraints excluded: chain LC residue 56 LEU Chi-restraints excluded: chain LC residue 121 VAL Chi-restraints excluded: chain LC residue 144 ASN Chi-restraints excluded: chain LF residue 47 ILE Chi-restraints excluded: chain LF residue 53 ILE Chi-restraints excluded: chain LF residue 56 LEU Chi-restraints excluded: chain LF residue 117 ILE Chi-restraints excluded: chain LF residue 121 VAL Chi-restraints excluded: chain LF residue 144 ASN Chi-restraints excluded: chain LG residue 144 ASN Chi-restraints excluded: chain LH residue 53 ILE Chi-restraints excluded: chain LI residue 44 ILE Chi-restraints excluded: chain LI residue 47 ILE Chi-restraints excluded: chain LI residue 56 LEU Chi-restraints excluded: chain LI residue 117 ILE Chi-restraints excluded: chain LI residue 121 VAL Chi-restraints excluded: chain LI residue 144 ASN Chi-restraints excluded: chain LJ residue 53 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 594 optimal weight: 1.9990 chunk 957 optimal weight: 0.8980 chunk 584 optimal weight: 0.9990 chunk 454 optimal weight: 2.9990 chunk 665 optimal weight: 0.5980 chunk 1004 optimal weight: 0.9980 chunk 924 optimal weight: 3.9990 chunk 799 optimal weight: 0.9980 chunk 83 optimal weight: 1.9990 chunk 617 optimal weight: 0.6980 chunk 490 optimal weight: 1.9990 overall best weight: 0.8380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 49 ASN ** A 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 50 GLN C 155 GLN E 49 ASN E 129 ASN I 115 GLN K 49 ASN N 155 GLN ** P 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 49 ASN ** R 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 49 ASN Z 129 ASN ** a 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 49 ASN f 49 ASN h 54 GLN l 49 ASN l 50 GLN m 155 GLN ** p 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 49 ASN u 49 ASN x 49 ASN 1 49 ASN ** 1 94 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 49 ASN 5 115 GLN 7 49 ASN 0 49 ASN 0 129 ASN LC 49 ASN LI 49 ASN ** LJ 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8722 moved from start: 0.2320 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 79080 Z= 0.212 Angle : 0.563 10.598 108504 Z= 0.258 Chirality : 0.050 1.346 14808 Planarity : 0.004 0.045 13248 Dihedral : 8.523 88.129 19222 Min Nonbonded Distance : 2.202 Molprobity Statistics. All-atom Clashscore : 6.65 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.28 % Favored : 98.72 % Rotamer: Outliers : 1.93 % Allowed : 12.94 % Favored : 85.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.68 (0.09), residues: 10008 helix: 3.07 (0.10), residues: 2256 sheet: 0.69 (0.10), residues: 3072 loop : 0.54 (0.09), residues: 4680 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.011 0.001 PHE N 41 TYR 0.021 0.001 TYR v 154 ARG 0.012 0.001 ARG n 113 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20016 Ramachandran restraints generated. 10008 Oldfield, 0 Emsley, 10008 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20016 Ramachandran restraints generated. 10008 Oldfield, 0 Emsley, 10008 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 873 residues out of total 7920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 153 poor density : 720 time to evaluate : 6.370 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 50 GLN cc_start: 0.8970 (tp40) cc_final: 0.8690 (tp40) REVERT: B 71 ARG cc_start: 0.8283 (mmp-170) cc_final: 0.7772 (mmp-170) REVERT: D 120 GLU cc_start: 0.8303 (mt-10) cc_final: 0.7937 (mt-10) REVERT: F 129 ASN cc_start: 0.7969 (p0) cc_final: 0.7724 (p0) REVERT: G 71 ARG cc_start: 0.7027 (OUTLIER) cc_final: 0.6604 (ptt180) REVERT: K 71 ARG cc_start: 0.8094 (mmp-170) cc_final: 0.7563 (mmp-170) REVERT: M 113 ARG cc_start: 0.7883 (mtp85) cc_final: 0.7653 (mtp85) REVERT: Q 71 ARG cc_start: 0.8150 (mmp-170) cc_final: 0.7517 (mmp-170) REVERT: R 129 ASN cc_start: 0.7916 (p0) cc_final: 0.7490 (p0) REVERT: T 71 ARG cc_start: 0.8093 (mmp-170) cc_final: 0.7332 (mmp-170) REVERT: T 113 ARG cc_start: 0.8033 (tpp80) cc_final: 0.7781 (tpp-160) REVERT: Z 71 ARG cc_start: 0.8118 (mmp-170) cc_final: 0.7605 (mmp-170) REVERT: a 129 ASN cc_start: 0.8090 (p0) cc_final: 0.7747 (p0) REVERT: c 71 ARG cc_start: 0.8288 (mmp-170) cc_final: 0.7751 (mmp-170) REVERT: i 71 ARG cc_start: 0.8279 (mmp-170) cc_final: 0.7904 (mmp-170) REVERT: m 71 ARG cc_start: 0.7810 (ptm160) cc_final: 0.7567 (ptm160) REVERT: p 49 ASN cc_start: 0.8580 (t0) cc_final: 0.8358 (t0) REVERT: q 127 LYS cc_start: 0.8519 (OUTLIER) cc_final: 0.8280 (tptm) REVERT: r 71 ARG cc_start: 0.8156 (mmp-170) cc_final: 0.7678 (mmp-170) REVERT: u 71 ARG cc_start: 0.7916 (mmp-170) cc_final: 0.7269 (mmp-170) REVERT: v 129 ASN cc_start: 0.7880 (p0) cc_final: 0.7604 (p0) REVERT: x 71 ARG cc_start: 0.8182 (mmp-170) cc_final: 0.7742 (mmp-170) REVERT: x 94 ASN cc_start: 0.9003 (t0) cc_final: 0.8761 (t0) REVERT: z 120 GLU cc_start: 0.8271 (mt-10) cc_final: 0.8009 (mt-10) REVERT: 1 71 ARG cc_start: 0.8228 (mmp-170) cc_final: 0.7595 (mmp-170) REVERT: 4 50 GLN cc_start: 0.8798 (tp40) cc_final: 0.8568 (tp40) REVERT: 5 129 ASN cc_start: 0.7949 (p0) cc_final: 0.7684 (p0) REVERT: 7 120 GLU cc_start: 0.8517 (mm-30) cc_final: 0.8171 (mm-30) REVERT: LC 31 ILE cc_start: 0.9278 (OUTLIER) cc_final: 0.8946 (mp) REVERT: LG 129 ASN cc_start: 0.7615 (p0) cc_final: 0.7233 (p0) REVERT: LH 103 ASN cc_start: 0.7782 (OUTLIER) cc_final: 0.7521 (m-40) outliers start: 153 outliers final: 130 residues processed: 800 average time/residue: 0.9439 time to fit residues: 1180.4845 Evaluate side-chains 832 residues out of total 7920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 134 poor density : 698 time to evaluate : 6.161 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 103 ASN Chi-restraints excluded: chain B residue 44 ILE Chi-restraints excluded: chain B residue 47 ILE Chi-restraints excluded: chain B residue 56 LEU Chi-restraints excluded: chain B residue 144 ASN Chi-restraints excluded: chain C residue 144 ASN Chi-restraints excluded: chain E residue 53 ILE Chi-restraints excluded: chain E residue 56 LEU Chi-restraints excluded: chain F residue 144 ASN Chi-restraints excluded: chain G residue 71 ARG Chi-restraints excluded: chain H residue 53 ILE Chi-restraints excluded: chain H residue 56 LEU Chi-restraints excluded: chain H residue 144 ASN Chi-restraints excluded: chain I residue 144 ASN Chi-restraints excluded: chain K residue 56 LEU Chi-restraints excluded: chain K residue 121 VAL Chi-restraints excluded: chain K residue 144 ASN Chi-restraints excluded: chain L residue 16 LEU Chi-restraints excluded: chain N residue 56 LEU Chi-restraints excluded: chain N residue 144 ASN Chi-restraints excluded: chain O residue 53 ILE Chi-restraints excluded: chain O residue 135 SER Chi-restraints excluded: chain Q residue 47 ILE Chi-restraints excluded: chain Q residue 53 ILE Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 58 SER Chi-restraints excluded: chain Q residue 121 VAL Chi-restraints excluded: chain Q residue 144 ASN Chi-restraints excluded: chain R residue 43 LEU Chi-restraints excluded: chain R residue 144 ASN Chi-restraints excluded: chain S residue 53 ILE Chi-restraints excluded: chain T residue 56 LEU Chi-restraints excluded: chain T residue 144 ASN Chi-restraints excluded: chain U residue 115 GLN Chi-restraints excluded: chain U residue 144 ASN Chi-restraints excluded: chain V residue 53 ILE Chi-restraints excluded: chain V residue 54 GLN Chi-restraints excluded: chain W residue 56 LEU Chi-restraints excluded: chain X residue 73 ILE Chi-restraints excluded: chain X residue 80 VAL Chi-restraints excluded: chain X residue 144 ASN Chi-restraints excluded: chain Z residue 47 ILE Chi-restraints excluded: chain Z residue 56 LEU Chi-restraints excluded: chain Z residue 121 VAL Chi-restraints excluded: chain Z residue 144 ASN Chi-restraints excluded: chain a residue 43 LEU Chi-restraints excluded: chain a residue 144 ASN Chi-restraints excluded: chain c residue 53 ILE Chi-restraints excluded: chain c residue 56 LEU Chi-restraints excluded: chain c residue 121 VAL Chi-restraints excluded: chain c residue 144 ASN Chi-restraints excluded: chain d residue 80 VAL Chi-restraints excluded: chain f residue 56 LEU Chi-restraints excluded: chain f residue 117 ILE Chi-restraints excluded: chain f residue 121 VAL Chi-restraints excluded: chain f residue 144 ASN Chi-restraints excluded: chain g residue 80 VAL Chi-restraints excluded: chain h residue 54 GLN Chi-restraints excluded: chain i residue 56 LEU Chi-restraints excluded: chain i residue 144 ASN Chi-restraints excluded: chain j residue 16 LEU Chi-restraints excluded: chain l residue 56 LEU Chi-restraints excluded: chain l residue 78 ILE Chi-restraints excluded: chain l residue 144 ASN Chi-restraints excluded: chain m residue 43 LEU Chi-restraints excluded: chain m residue 80 VAL Chi-restraints excluded: chain m residue 144 ASN Chi-restraints excluded: chain n residue 127 LYS Chi-restraints excluded: chain o residue 53 ILE Chi-restraints excluded: chain o residue 56 LEU Chi-restraints excluded: chain o residue 73 ILE Chi-restraints excluded: chain o residue 144 ASN Chi-restraints excluded: chain p residue 80 VAL Chi-restraints excluded: chain p residue 144 ASN Chi-restraints excluded: chain q residue 53 ILE Chi-restraints excluded: chain q residue 127 LYS Chi-restraints excluded: chain r residue 44 ILE Chi-restraints excluded: chain r residue 56 LEU Chi-restraints excluded: chain r residue 144 ASN Chi-restraints excluded: chain s residue 73 ILE Chi-restraints excluded: chain s residue 144 ASN Chi-restraints excluded: chain u residue 47 ILE Chi-restraints excluded: chain u residue 56 LEU Chi-restraints excluded: chain u residue 121 VAL Chi-restraints excluded: chain u residue 144 ASN Chi-restraints excluded: chain v residue 43 LEU Chi-restraints excluded: chain v residue 144 ASN Chi-restraints excluded: chain x residue 44 ILE Chi-restraints excluded: chain x residue 56 LEU Chi-restraints excluded: chain x residue 144 ASN Chi-restraints excluded: chain y residue 80 VAL Chi-restraints excluded: chain z residue 54 GLN Chi-restraints excluded: chain 1 residue 47 ILE Chi-restraints excluded: chain 1 residue 56 LEU Chi-restraints excluded: chain 1 residue 81 LYS Chi-restraints excluded: chain 1 residue 144 ASN Chi-restraints excluded: chain 2 residue 144 ASN Chi-restraints excluded: chain 4 residue 56 LEU Chi-restraints excluded: chain 4 residue 81 LYS Chi-restraints excluded: chain 4 residue 144 ASN Chi-restraints excluded: chain 5 residue 16 LEU Chi-restraints excluded: chain 7 residue 47 ILE Chi-restraints excluded: chain 7 residue 53 ILE Chi-restraints excluded: chain 7 residue 56 LEU Chi-restraints excluded: chain 7 residue 121 VAL Chi-restraints excluded: chain 7 residue 144 ASN Chi-restraints excluded: chain 8 residue 43 LEU Chi-restraints excluded: chain 0 residue 47 ILE Chi-restraints excluded: chain 0 residue 56 LEU Chi-restraints excluded: chain 0 residue 117 ILE Chi-restraints excluded: chain 0 residue 144 ASN Chi-restraints excluded: chain LA residue 53 ILE Chi-restraints excluded: chain LB residue 73 ILE Chi-restraints excluded: chain LC residue 31 ILE Chi-restraints excluded: chain LC residue 41 PHE Chi-restraints excluded: chain LC residue 47 ILE Chi-restraints excluded: chain LC residue 56 LEU Chi-restraints excluded: chain LC residue 121 VAL Chi-restraints excluded: chain LC residue 144 ASN Chi-restraints excluded: chain LF residue 47 ILE Chi-restraints excluded: chain LF residue 53 ILE Chi-restraints excluded: chain LF residue 56 LEU Chi-restraints excluded: chain LF residue 117 ILE Chi-restraints excluded: chain LF residue 121 VAL Chi-restraints excluded: chain LF residue 144 ASN Chi-restraints excluded: chain LG residue 144 ASN Chi-restraints excluded: chain LH residue 53 ILE Chi-restraints excluded: chain LH residue 103 ASN Chi-restraints excluded: chain LI residue 44 ILE Chi-restraints excluded: chain LI residue 47 ILE Chi-restraints excluded: chain LI residue 56 LEU Chi-restraints excluded: chain LI residue 117 ILE Chi-restraints excluded: chain LI residue 121 VAL Chi-restraints excluded: chain LI residue 144 ASN Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 635 optimal weight: 0.0370 chunk 851 optimal weight: 0.0870 chunk 244 optimal weight: 0.9980 chunk 737 optimal weight: 0.0270 chunk 118 optimal weight: 0.9980 chunk 222 optimal weight: 2.9990 chunk 800 optimal weight: 1.9990 chunk 335 optimal weight: 0.6980 chunk 822 optimal weight: 0.9980 chunk 101 optimal weight: 5.9990 chunk 147 optimal weight: 4.9990 overall best weight: 0.3694 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 49 ASN A 50 GLN ** A 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 94 ASN B 129 ASN C 50 GLN C 155 GLN E 49 ASN E 129 ASN J 50 GLN K 49 ASN K 129 ASN N 155 GLN P 49 ASN P 54 GLN ** P 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 49 ASN ** R 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 94 ASN U 115 GLN W 129 ASN Z 49 ASN ** a 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 94 ASN c 129 ASN f 49 ASN h 50 GLN i 129 ASN l 49 ASN l 50 GLN l 129 ASN ** m 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 155 GLN ** p 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 49 ASN u 129 ASN v 155 GLN x 49 ASN x 129 ASN 1 49 ASN ** 1 94 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 49 ASN 4 129 ASN 7 49 ASN 7 129 ASN ** 8 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 49 ASN LC 49 ASN LC 129 ASN LD 155 GLN LI 49 ASN ** LJ 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 43 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3397 r_free = 0.3397 target = 0.095158 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.2995 r_free = 0.2995 target = 0.073418 restraints weight = 121710.659| |-----------------------------------------------------------------------------| r_work (start): 0.2993 rms_B_bonded: 2.40 r_work: 0.2858 rms_B_bonded: 2.77 restraints_weight: 0.5000 r_work: 0.2689 rms_B_bonded: 4.48 restraints_weight: 0.2500 r_work (final): 0.2689 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8747 moved from start: 0.2446 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.056 79080 Z= 0.167 Angle : 0.550 9.962 108504 Z= 0.252 Chirality : 0.049 1.127 14808 Planarity : 0.005 0.047 13248 Dihedral : 8.383 84.502 19222 Min Nonbonded Distance : 2.223 Molprobity Statistics. All-atom Clashscore : 6.88 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.30 % Favored : 98.70 % Rotamer: Outliers : 1.91 % Allowed : 13.08 % Favored : 85.01 % 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: 1.76 (0.09), residues: 10008 helix: 3.14 (0.10), residues: 2256 sheet: 0.74 (0.10), residues: 3072 loop : 0.59 (0.09), residues: 4680 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.009 0.001 PHE s 142 TYR 0.020 0.001 TYR v 154 ARG 0.012 0.001 ARG n 113 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 20275.90 seconds wall clock time: 356 minutes 20.37 seconds (21380.37 seconds total)