Starting phenix.real_space_refine on Fri Mar 22 23:09:39 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8bi4_16076/03_2024/8bi4_16076.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8bi4_16076/03_2024/8bi4_16076.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.3 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8bi4_16076/03_2024/8bi4_16076.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8bi4_16076/03_2024/8bi4_16076.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8bi4_16076/03_2024/8bi4_16076.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8bi4_16076/03_2024/8bi4_16076.pdb" } resolution = 4.3 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= -0.035 sd= 5.880 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 396 5.16 5 C 92664 2.51 5 N 23496 2.21 5 O 28644 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped None Time to flip residues: 0.36s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 145200 Number of models: 1 Model: "" Number of chains: 132 Chain: "A" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PTRANS': 5, 'TRANS': 141} Chain: "B" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "C" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "D" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "E" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "F" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "G" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PTRANS': 5, 'TRANS': 141} Chain: "H" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "I" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "J" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "K" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "L" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "M" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PTRANS': 5, 'TRANS': 141} Chain: "N" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "O" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "P" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "Q" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "R" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "S" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PTRANS': 5, 'TRANS': 141} Chain: "T" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "U" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "V" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "W" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "X" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "Y" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PTRANS': 5, 'TRANS': 141} Chain: "Z" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "0" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "1" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "2" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "3" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "4" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PTRANS': 5, 'TRANS': 141} Chain: "5" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "6" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "7" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "8" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "9" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "a" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PTRANS': 5, 'TRANS': 141} Chain: "b" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "c" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "d" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "e" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "f" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "g" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PTRANS': 5, 'TRANS': 141} Chain: "h" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "i" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "j" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "k" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "l" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "m" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PTRANS': 5, 'TRANS': 141} Chain: "n" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "o" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "p" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "q" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "r" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "s" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PTRANS': 5, 'TRANS': 141} Chain: "t" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "u" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "v" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "w" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "x" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "y" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PTRANS': 5, 'TRANS': 141} Chain: "z" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "AA" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "AB" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "AC" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "AD" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "AE" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PTRANS': 5, 'TRANS': 141} Chain: "AF" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "AG" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "AH" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "AI" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "AJ" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "AK" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PTRANS': 5, 'TRANS': 141} Chain: "AL" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "AM" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "AN" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "AO" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "AP" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "AQ" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PTRANS': 5, 'TRANS': 141} Chain: "AR" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "AS" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "AT" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "AU" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "AV" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "AW" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PTRANS': 5, 'TRANS': 141} Chain: "AX" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "AY" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "AZ" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "A0" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "A1" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "A2" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PTRANS': 5, 'TRANS': 141} Chain: "A3" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "A4" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "A5" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "A6" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "A7" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "A8" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PTRANS': 5, 'TRANS': 141} Chain: "A9" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "BA" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "BB" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "BC" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "BD" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "BE" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PTRANS': 5, 'TRANS': 141} Chain: "BF" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "BG" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "BH" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "BI" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "BJ" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "BK" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PTRANS': 5, 'TRANS': 141} Chain: "BL" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "BM" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "BN" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "BO" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "BP" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "BQ" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PTRANS': 5, 'TRANS': 141} Chain: "BR" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "BS" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "BT" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "BU" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "BV" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "BW" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PTRANS': 5, 'TRANS': 141} Chain: "BX" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "BY" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "BZ" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "B0" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "B1" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "B2" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PTRANS': 5, 'TRANS': 141} Chain: "B3" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "B4" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "B5" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "B6" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Chain: "B7" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1100 Classifications: {'peptide': 147} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 141} Time building chain proxies: 59.36, per 1000 atoms: 0.41 Number of scatterers: 145200 At special positions: 0 Unit cell: (225.6, 225.6, 483.84, 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 396 16.00 O 28644 8.00 N 23496 7.00 C 92664 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 41.38 Conformation dependent library (CDL) restraints added in 20.8 seconds 38280 Ramachandran restraints generated. 19140 Oldfield, 0 Emsley, 19140 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 37224 Finding SS restraints... Secondary structure from input PDB file: 462 helices and 330 sheets defined 15.6% alpha, 28.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 12.37 Creating SS restraints... Processing helix chain 'A' and resid 73 through 81 removed outlier: 4.032A pdb=" N PHE A 78 " --> pdb=" O ALA A 75 " (cutoff:3.500A) Processing helix chain 'A' and resid 104 through 111 Processing helix chain 'B' and resid 33 through 37 Processing helix chain 'B' and resid 73 through 81 removed outlier: 3.734A pdb=" N PHE B 78 " --> pdb=" O ALA B 75 " (cutoff:3.500A) Processing helix chain 'B' and resid 106 through 111 Processing helix chain 'C' and resid 33 through 37 Processing helix chain 'C' and resid 73 through 80 removed outlier: 3.561A pdb=" N PHE C 78 " --> pdb=" O ALA C 75 " (cutoff:3.500A) Processing helix chain 'C' and resid 97 through 101 removed outlier: 4.001A pdb=" N PHE C 100 " --> pdb=" O PRO C 97 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N LYS C 101 " --> pdb=" O GLU C 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 97 through 101' Processing helix chain 'C' and resid 104 through 111 Processing helix chain 'D' and resid 73 through 75 No H-bonds generated for 'chain 'D' and resid 73 through 75' Processing helix chain 'D' and resid 76 through 81 removed outlier: 4.023A pdb=" N VAL D 80 " --> pdb=" O ALA D 76 " (cutoff:3.500A) Processing helix chain 'D' and resid 97 through 101 removed outlier: 4.083A pdb=" N PHE D 100 " --> pdb=" O PRO D 97 " (cutoff:3.500A) Processing helix chain 'D' and resid 104 through 111 Processing helix chain 'E' and resid 33 through 37 Processing helix chain 'E' and resid 73 through 80 removed outlier: 3.697A pdb=" N PHE E 78 " --> pdb=" O ALA E 75 " (cutoff:3.500A) Processing helix chain 'E' and resid 97 through 101 removed outlier: 3.889A pdb=" N PHE E 100 " --> pdb=" O PRO E 97 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N LYS E 101 " --> pdb=" O GLU E 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 97 through 101' Processing helix chain 'E' and resid 104 through 111 Processing helix chain 'F' and resid 33 through 37 Processing helix chain 'F' and resid 73 through 81 removed outlier: 3.695A pdb=" N PHE F 78 " --> pdb=" O ALA F 75 " (cutoff:3.500A) Processing helix chain 'F' and resid 97 through 101 removed outlier: 4.117A pdb=" N PHE F 100 " --> pdb=" O PRO F 97 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N LYS F 101 " --> pdb=" O GLU F 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 97 through 101' Processing helix chain 'F' and resid 104 through 111 Processing helix chain 'G' and resid 73 through 81 removed outlier: 4.032A pdb=" N PHE G 78 " --> pdb=" O ALA G 75 " (cutoff:3.500A) Processing helix chain 'G' and resid 104 through 111 Processing helix chain 'H' and resid 33 through 37 Processing helix chain 'H' and resid 73 through 81 removed outlier: 3.734A pdb=" N PHE H 78 " --> pdb=" O ALA H 75 " (cutoff:3.500A) Processing helix chain 'H' and resid 106 through 111 Processing helix chain 'I' and resid 33 through 37 Processing helix chain 'I' and resid 73 through 80 removed outlier: 3.561A pdb=" N PHE I 78 " --> pdb=" O ALA I 75 " (cutoff:3.500A) Processing helix chain 'I' and resid 97 through 101 removed outlier: 4.001A pdb=" N PHE I 100 " --> pdb=" O PRO I 97 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N LYS I 101 " --> pdb=" O GLU I 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 97 through 101' Processing helix chain 'I' and resid 104 through 111 Processing helix chain 'J' and resid 73 through 75 No H-bonds generated for 'chain 'J' and resid 73 through 75' Processing helix chain 'J' and resid 76 through 81 removed outlier: 4.023A pdb=" N VAL J 80 " --> pdb=" O ALA J 76 " (cutoff:3.500A) Processing helix chain 'J' and resid 97 through 101 removed outlier: 4.083A pdb=" N PHE J 100 " --> pdb=" O PRO J 97 " (cutoff:3.500A) Processing helix chain 'J' and resid 104 through 111 Processing helix chain 'K' and resid 33 through 37 Processing helix chain 'K' and resid 73 through 80 removed outlier: 3.696A pdb=" N PHE K 78 " --> pdb=" O ALA K 75 " (cutoff:3.500A) Processing helix chain 'K' and resid 97 through 101 removed outlier: 3.889A pdb=" N PHE K 100 " --> pdb=" O PRO K 97 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N LYS K 101 " --> pdb=" O GLU K 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 97 through 101' Processing helix chain 'K' and resid 104 through 111 Processing helix chain 'L' and resid 33 through 37 Processing helix chain 'L' and resid 73 through 81 removed outlier: 3.696A pdb=" N PHE L 78 " --> pdb=" O ALA L 75 " (cutoff:3.500A) Processing helix chain 'L' and resid 97 through 101 removed outlier: 4.117A pdb=" N PHE L 100 " --> pdb=" O PRO L 97 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N LYS L 101 " --> pdb=" O GLU L 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 97 through 101' Processing helix chain 'L' and resid 104 through 111 Processing helix chain 'M' and resid 73 through 81 removed outlier: 4.033A pdb=" N PHE M 78 " --> pdb=" O ALA M 75 " (cutoff:3.500A) Processing helix chain 'M' and resid 104 through 111 Processing helix chain 'N' and resid 33 through 37 Processing helix chain 'N' and resid 73 through 81 removed outlier: 3.734A pdb=" N PHE N 78 " --> pdb=" O ALA N 75 " (cutoff:3.500A) Processing helix chain 'N' and resid 106 through 111 Processing helix chain 'O' and resid 33 through 37 Processing helix chain 'O' and resid 73 through 80 removed outlier: 3.561A pdb=" N PHE O 78 " --> pdb=" O ALA O 75 " (cutoff:3.500A) Processing helix chain 'O' and resid 97 through 101 removed outlier: 4.001A pdb=" N PHE O 100 " --> pdb=" O PRO O 97 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N LYS O 101 " --> pdb=" O GLU O 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 97 through 101' Processing helix chain 'O' and resid 104 through 111 Processing helix chain 'P' and resid 73 through 75 No H-bonds generated for 'chain 'P' and resid 73 through 75' Processing helix chain 'P' and resid 76 through 81 removed outlier: 4.023A pdb=" N VAL P 80 " --> pdb=" O ALA P 76 " (cutoff:3.500A) Processing helix chain 'P' and resid 97 through 101 removed outlier: 4.083A pdb=" N PHE P 100 " --> pdb=" O PRO P 97 " (cutoff:3.500A) Processing helix chain 'P' and resid 104 through 111 Processing helix chain 'Q' and resid 33 through 37 Processing helix chain 'Q' and resid 73 through 80 removed outlier: 3.697A pdb=" N PHE Q 78 " --> pdb=" O ALA Q 75 " (cutoff:3.500A) Processing helix chain 'Q' and resid 97 through 101 removed outlier: 3.889A pdb=" N PHE Q 100 " --> pdb=" O PRO Q 97 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N LYS Q 101 " --> pdb=" O GLU Q 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 97 through 101' Processing helix chain 'Q' and resid 104 through 111 Processing helix chain 'R' and resid 33 through 37 Processing helix chain 'R' and resid 73 through 81 removed outlier: 3.695A pdb=" N PHE R 78 " --> pdb=" O ALA R 75 " (cutoff:3.500A) Processing helix chain 'R' and resid 97 through 101 removed outlier: 4.117A pdb=" N PHE R 100 " --> pdb=" O PRO R 97 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N LYS R 101 " --> pdb=" O GLU R 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 97 through 101' Processing helix chain 'R' and resid 104 through 111 Processing helix chain 'S' and resid 73 through 81 removed outlier: 4.033A pdb=" N PHE S 78 " --> pdb=" O ALA S 75 " (cutoff:3.500A) Processing helix chain 'S' and resid 104 through 111 Processing helix chain 'T' and resid 33 through 37 Processing helix chain 'T' and resid 73 through 81 removed outlier: 3.733A pdb=" N PHE T 78 " --> pdb=" O ALA T 75 " (cutoff:3.500A) Processing helix chain 'T' and resid 106 through 111 Processing helix chain 'U' and resid 33 through 37 Processing helix chain 'U' and resid 73 through 80 removed outlier: 3.561A pdb=" N PHE U 78 " --> pdb=" O ALA U 75 " (cutoff:3.500A) Processing helix chain 'U' and resid 97 through 101 removed outlier: 4.001A pdb=" N PHE U 100 " --> pdb=" O PRO U 97 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N LYS U 101 " --> pdb=" O GLU U 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 97 through 101' Processing helix chain 'U' and resid 104 through 111 Processing helix chain 'V' and resid 73 through 75 No H-bonds generated for 'chain 'V' and resid 73 through 75' Processing helix chain 'V' and resid 76 through 81 removed outlier: 4.022A pdb=" N VAL V 80 " --> pdb=" O ALA V 76 " (cutoff:3.500A) Processing helix chain 'V' and resid 97 through 101 removed outlier: 4.084A pdb=" N PHE V 100 " --> pdb=" O PRO V 97 " (cutoff:3.500A) Processing helix chain 'V' and resid 104 through 111 Processing helix chain 'W' and resid 33 through 37 Processing helix chain 'W' and resid 73 through 80 removed outlier: 3.697A pdb=" N PHE W 78 " --> pdb=" O ALA W 75 " (cutoff:3.500A) Processing helix chain 'W' and resid 97 through 101 removed outlier: 3.889A pdb=" N PHE W 100 " --> pdb=" O PRO W 97 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N LYS W 101 " --> pdb=" O GLU W 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 97 through 101' Processing helix chain 'W' and resid 104 through 111 Processing helix chain 'X' and resid 33 through 37 Processing helix chain 'X' and resid 73 through 81 removed outlier: 3.695A pdb=" N PHE X 78 " --> pdb=" O ALA X 75 " (cutoff:3.500A) Processing helix chain 'X' and resid 97 through 101 removed outlier: 4.117A pdb=" N PHE X 100 " --> pdb=" O PRO X 97 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N LYS X 101 " --> pdb=" O GLU X 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'X' and resid 97 through 101' Processing helix chain 'X' and resid 104 through 111 Processing helix chain 'Y' and resid 73 through 81 removed outlier: 4.032A pdb=" N PHE Y 78 " --> pdb=" O ALA Y 75 " (cutoff:3.500A) Processing helix chain 'Y' and resid 104 through 111 Processing helix chain 'Z' and resid 33 through 37 Processing helix chain 'Z' and resid 73 through 81 removed outlier: 3.734A pdb=" N PHE Z 78 " --> pdb=" O ALA Z 75 " (cutoff:3.500A) Processing helix chain 'Z' and resid 106 through 111 Processing helix chain '0' and resid 33 through 37 Processing helix chain '0' and resid 73 through 80 removed outlier: 3.561A pdb=" N PHE 0 78 " --> pdb=" O ALA 0 75 " (cutoff:3.500A) Processing helix chain '0' and resid 97 through 101 removed outlier: 4.002A pdb=" N PHE 0 100 " --> pdb=" O PRO 0 97 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N LYS 0 101 " --> pdb=" O GLU 0 98 " (cutoff:3.500A) No H-bonds generated for 'chain '0' and resid 97 through 101' Processing helix chain '0' and resid 104 through 111 Processing helix chain '1' and resid 73 through 75 No H-bonds generated for 'chain '1' and resid 73 through 75' Processing helix chain '1' and resid 76 through 81 removed outlier: 4.024A pdb=" N VAL 1 80 " --> pdb=" O ALA 1 76 " (cutoff:3.500A) Processing helix chain '1' and resid 97 through 101 removed outlier: 4.083A pdb=" N PHE 1 100 " --> pdb=" O PRO 1 97 " (cutoff:3.500A) Processing helix chain '1' and resid 104 through 111 Processing helix chain '2' and resid 33 through 37 Processing helix chain '2' and resid 73 through 80 removed outlier: 3.697A pdb=" N PHE 2 78 " --> pdb=" O ALA 2 75 " (cutoff:3.500A) Processing helix chain '2' and resid 97 through 101 removed outlier: 3.889A pdb=" N PHE 2 100 " --> pdb=" O PRO 2 97 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N LYS 2 101 " --> pdb=" O GLU 2 98 " (cutoff:3.500A) No H-bonds generated for 'chain '2' and resid 97 through 101' Processing helix chain '2' and resid 104 through 111 Processing helix chain '3' and resid 33 through 37 Processing helix chain '3' and resid 73 through 81 removed outlier: 3.695A pdb=" N PHE 3 78 " --> pdb=" O ALA 3 75 " (cutoff:3.500A) Processing helix chain '3' and resid 97 through 101 removed outlier: 4.116A pdb=" N PHE 3 100 " --> pdb=" O PRO 3 97 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N LYS 3 101 " --> pdb=" O GLU 3 98 " (cutoff:3.500A) No H-bonds generated for 'chain '3' and resid 97 through 101' Processing helix chain '3' and resid 104 through 111 Processing helix chain '4' and resid 73 through 81 removed outlier: 4.033A pdb=" N PHE 4 78 " --> pdb=" O ALA 4 75 " (cutoff:3.500A) Processing helix chain '4' and resid 104 through 111 Processing helix chain '5' and resid 33 through 37 Processing helix chain '5' and resid 73 through 81 removed outlier: 3.733A pdb=" N PHE 5 78 " --> pdb=" O ALA 5 75 " (cutoff:3.500A) Processing helix chain '5' and resid 106 through 111 Processing helix chain '6' and resid 33 through 37 Processing helix chain '6' and resid 73 through 80 removed outlier: 3.562A pdb=" N PHE 6 78 " --> pdb=" O ALA 6 75 " (cutoff:3.500A) Processing helix chain '6' and resid 97 through 101 removed outlier: 4.002A pdb=" N PHE 6 100 " --> pdb=" O PRO 6 97 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N LYS 6 101 " --> pdb=" O GLU 6 98 " (cutoff:3.500A) No H-bonds generated for 'chain '6' and resid 97 through 101' Processing helix chain '6' and resid 104 through 111 Processing helix chain '7' and resid 73 through 75 No H-bonds generated for 'chain '7' and resid 73 through 75' Processing helix chain '7' and resid 76 through 81 removed outlier: 4.023A pdb=" N VAL 7 80 " --> pdb=" O ALA 7 76 " (cutoff:3.500A) Processing helix chain '7' and resid 97 through 101 removed outlier: 4.083A pdb=" N PHE 7 100 " --> pdb=" O PRO 7 97 " (cutoff:3.500A) Processing helix chain '7' and resid 104 through 111 Processing helix chain '8' and resid 33 through 37 Processing helix chain '8' and resid 73 through 80 removed outlier: 3.697A pdb=" N PHE 8 78 " --> pdb=" O ALA 8 75 " (cutoff:3.500A) Processing helix chain '8' and resid 97 through 101 removed outlier: 3.890A pdb=" N PHE 8 100 " --> pdb=" O PRO 8 97 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N LYS 8 101 " --> pdb=" O GLU 8 98 " (cutoff:3.500A) No H-bonds generated for 'chain '8' and resid 97 through 101' Processing helix chain '8' and resid 104 through 111 Processing helix chain '9' and resid 33 through 37 Processing helix chain '9' and resid 73 through 81 removed outlier: 3.695A pdb=" N PHE 9 78 " --> pdb=" O ALA 9 75 " (cutoff:3.500A) Processing helix chain '9' and resid 97 through 101 removed outlier: 4.117A pdb=" N PHE 9 100 " --> pdb=" O PRO 9 97 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N LYS 9 101 " --> pdb=" O GLU 9 98 " (cutoff:3.500A) No H-bonds generated for 'chain '9' and resid 97 through 101' Processing helix chain '9' and resid 104 through 111 Processing helix chain 'a' and resid 73 through 81 removed outlier: 4.033A pdb=" N PHE a 78 " --> pdb=" O ALA a 75 " (cutoff:3.500A) Processing helix chain 'a' and resid 104 through 111 Processing helix chain 'b' and resid 33 through 37 Processing helix chain 'b' and resid 73 through 81 removed outlier: 3.734A pdb=" N PHE b 78 " --> pdb=" O ALA b 75 " (cutoff:3.500A) Processing helix chain 'b' and resid 106 through 111 Processing helix chain 'c' and resid 33 through 37 Processing helix chain 'c' and resid 73 through 80 removed outlier: 3.560A pdb=" N PHE c 78 " --> pdb=" O ALA c 75 " (cutoff:3.500A) Processing helix chain 'c' and resid 97 through 101 removed outlier: 4.001A pdb=" N PHE c 100 " --> pdb=" O PRO c 97 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N LYS c 101 " --> pdb=" O GLU c 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 97 through 101' Processing helix chain 'c' and resid 104 through 111 Processing helix chain 'd' and resid 73 through 75 No H-bonds generated for 'chain 'd' and resid 73 through 75' Processing helix chain 'd' and resid 76 through 81 removed outlier: 4.023A pdb=" N VAL d 80 " --> pdb=" O ALA d 76 " (cutoff:3.500A) Processing helix chain 'd' and resid 97 through 101 removed outlier: 4.084A pdb=" N PHE d 100 " --> pdb=" O PRO d 97 " (cutoff:3.500A) Processing helix chain 'd' and resid 104 through 111 Processing helix chain 'e' and resid 33 through 37 Processing helix chain 'e' and resid 73 through 80 removed outlier: 3.697A pdb=" N PHE e 78 " --> pdb=" O ALA e 75 " (cutoff:3.500A) Processing helix chain 'e' and resid 97 through 101 removed outlier: 3.889A pdb=" N PHE e 100 " --> pdb=" O PRO e 97 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N LYS e 101 " --> pdb=" O GLU e 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 97 through 101' Processing helix chain 'e' and resid 104 through 111 Processing helix chain 'f' and resid 33 through 37 Processing helix chain 'f' and resid 73 through 81 removed outlier: 3.695A pdb=" N PHE f 78 " --> pdb=" O ALA f 75 " (cutoff:3.500A) Processing helix chain 'f' and resid 97 through 101 removed outlier: 4.117A pdb=" N PHE f 100 " --> pdb=" O PRO f 97 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N LYS f 101 " --> pdb=" O GLU f 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 97 through 101' Processing helix chain 'f' and resid 104 through 111 Processing helix chain 'g' and resid 73 through 81 removed outlier: 4.033A pdb=" N PHE g 78 " --> pdb=" O ALA g 75 " (cutoff:3.500A) Processing helix chain 'g' and resid 104 through 111 Processing helix chain 'h' and resid 33 through 37 Processing helix chain 'h' and resid 73 through 81 removed outlier: 3.734A pdb=" N PHE h 78 " --> pdb=" O ALA h 75 " (cutoff:3.500A) Processing helix chain 'h' and resid 106 through 111 Processing helix chain 'i' and resid 33 through 37 Processing helix chain 'i' and resid 73 through 80 removed outlier: 3.560A pdb=" N PHE i 78 " --> pdb=" O ALA i 75 " (cutoff:3.500A) Processing helix chain 'i' and resid 97 through 101 removed outlier: 4.000A pdb=" N PHE i 100 " --> pdb=" O PRO i 97 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N LYS i 101 " --> pdb=" O GLU i 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'i' and resid 97 through 101' Processing helix chain 'i' and resid 104 through 111 Processing helix chain 'j' and resid 73 through 75 No H-bonds generated for 'chain 'j' and resid 73 through 75' Processing helix chain 'j' and resid 76 through 81 removed outlier: 4.024A pdb=" N VAL j 80 " --> pdb=" O ALA j 76 " (cutoff:3.500A) Processing helix chain 'j' and resid 97 through 101 removed outlier: 4.083A pdb=" N PHE j 100 " --> pdb=" O PRO j 97 " (cutoff:3.500A) Processing helix chain 'j' and resid 104 through 111 Processing helix chain 'k' and resid 33 through 37 Processing helix chain 'k' and resid 73 through 80 removed outlier: 3.697A pdb=" N PHE k 78 " --> pdb=" O ALA k 75 " (cutoff:3.500A) Processing helix chain 'k' and resid 97 through 101 removed outlier: 3.889A pdb=" N PHE k 100 " --> pdb=" O PRO k 97 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N LYS k 101 " --> pdb=" O GLU k 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'k' and resid 97 through 101' Processing helix chain 'k' and resid 104 through 111 Processing helix chain 'l' and resid 33 through 37 Processing helix chain 'l' and resid 73 through 81 removed outlier: 3.694A pdb=" N PHE l 78 " --> pdb=" O ALA l 75 " (cutoff:3.500A) Processing helix chain 'l' and resid 97 through 101 removed outlier: 4.117A pdb=" N PHE l 100 " --> pdb=" O PRO l 97 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N LYS l 101 " --> pdb=" O GLU l 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'l' and resid 97 through 101' Processing helix chain 'l' and resid 104 through 111 Processing helix chain 'm' and resid 73 through 81 removed outlier: 4.032A pdb=" N PHE m 78 " --> pdb=" O ALA m 75 " (cutoff:3.500A) Processing helix chain 'm' and resid 104 through 111 Processing helix chain 'n' and resid 33 through 37 Processing helix chain 'n' and resid 73 through 81 removed outlier: 3.733A pdb=" N PHE n 78 " --> pdb=" O ALA n 75 " (cutoff:3.500A) Processing helix chain 'n' and resid 106 through 111 Processing helix chain 'o' and resid 33 through 37 Processing helix chain 'o' and resid 73 through 80 removed outlier: 3.562A pdb=" N PHE o 78 " --> pdb=" O ALA o 75 " (cutoff:3.500A) Processing helix chain 'o' and resid 97 through 101 removed outlier: 4.001A pdb=" N PHE o 100 " --> pdb=" O PRO o 97 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N LYS o 101 " --> pdb=" O GLU o 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'o' and resid 97 through 101' Processing helix chain 'o' and resid 104 through 111 Processing helix chain 'p' and resid 73 through 75 No H-bonds generated for 'chain 'p' and resid 73 through 75' Processing helix chain 'p' and resid 76 through 81 removed outlier: 4.023A pdb=" N VAL p 80 " --> pdb=" O ALA p 76 " (cutoff:3.500A) Processing helix chain 'p' and resid 97 through 101 removed outlier: 4.083A pdb=" N PHE p 100 " --> pdb=" O PRO p 97 " (cutoff:3.500A) Processing helix chain 'p' and resid 104 through 111 Processing helix chain 'q' and resid 33 through 37 Processing helix chain 'q' and resid 73 through 80 removed outlier: 3.698A pdb=" N PHE q 78 " --> pdb=" O ALA q 75 " (cutoff:3.500A) Processing helix chain 'q' and resid 97 through 101 removed outlier: 3.890A pdb=" N PHE q 100 " --> pdb=" O PRO q 97 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N LYS q 101 " --> pdb=" O GLU q 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'q' and resid 97 through 101' Processing helix chain 'q' and resid 104 through 111 Processing helix chain 'r' and resid 33 through 37 Processing helix chain 'r' and resid 73 through 81 removed outlier: 3.695A pdb=" N PHE r 78 " --> pdb=" O ALA r 75 " (cutoff:3.500A) Processing helix chain 'r' and resid 97 through 101 removed outlier: 4.116A pdb=" N PHE r 100 " --> pdb=" O PRO r 97 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N LYS r 101 " --> pdb=" O GLU r 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'r' and resid 97 through 101' Processing helix chain 'r' and resid 104 through 111 Processing helix chain 's' and resid 73 through 81 removed outlier: 4.033A pdb=" N PHE s 78 " --> pdb=" O ALA s 75 " (cutoff:3.500A) Processing helix chain 's' and resid 104 through 111 Processing helix chain 't' and resid 33 through 37 Processing helix chain 't' and resid 73 through 81 removed outlier: 3.734A pdb=" N PHE t 78 " --> pdb=" O ALA t 75 " (cutoff:3.500A) Processing helix chain 't' and resid 106 through 111 Processing helix chain 'u' and resid 33 through 37 Processing helix chain 'u' and resid 73 through 80 removed outlier: 3.561A pdb=" N PHE u 78 " --> pdb=" O ALA u 75 " (cutoff:3.500A) Processing helix chain 'u' and resid 97 through 101 removed outlier: 4.001A pdb=" N PHE u 100 " --> pdb=" O PRO u 97 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N LYS u 101 " --> pdb=" O GLU u 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'u' and resid 97 through 101' Processing helix chain 'u' and resid 104 through 111 Processing helix chain 'v' and resid 73 through 75 No H-bonds generated for 'chain 'v' and resid 73 through 75' Processing helix chain 'v' and resid 76 through 81 removed outlier: 4.024A pdb=" N VAL v 80 " --> pdb=" O ALA v 76 " (cutoff:3.500A) Processing helix chain 'v' and resid 97 through 101 removed outlier: 4.084A pdb=" N PHE v 100 " --> pdb=" O PRO v 97 " (cutoff:3.500A) Processing helix chain 'v' and resid 104 through 111 Processing helix chain 'w' and resid 33 through 37 Processing helix chain 'w' and resid 73 through 80 removed outlier: 3.697A pdb=" N PHE w 78 " --> pdb=" O ALA w 75 " (cutoff:3.500A) Processing helix chain 'w' and resid 97 through 101 removed outlier: 3.889A pdb=" N PHE w 100 " --> pdb=" O PRO w 97 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N LYS w 101 " --> pdb=" O GLU w 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'w' and resid 97 through 101' Processing helix chain 'w' and resid 104 through 111 Processing helix chain 'x' and resid 33 through 37 Processing helix chain 'x' and resid 73 through 81 removed outlier: 3.695A pdb=" N PHE x 78 " --> pdb=" O ALA x 75 " (cutoff:3.500A) Processing helix chain 'x' and resid 97 through 101 removed outlier: 4.117A pdb=" N PHE x 100 " --> pdb=" O PRO x 97 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N LYS x 101 " --> pdb=" O GLU x 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'x' and resid 97 through 101' Processing helix chain 'x' and resid 104 through 111 Processing helix chain 'y' and resid 73 through 81 removed outlier: 4.032A pdb=" N PHE y 78 " --> pdb=" O ALA y 75 " (cutoff:3.500A) Processing helix chain 'y' and resid 104 through 111 Processing helix chain 'z' and resid 33 through 37 Processing helix chain 'z' and resid 73 through 81 removed outlier: 3.734A pdb=" N PHE z 78 " --> pdb=" O ALA z 75 " (cutoff:3.500A) Processing helix chain 'z' and resid 106 through 111 Processing helix chain 'AA' and resid 33 through 37 Processing helix chain 'AA' and resid 73 through 80 removed outlier: 3.561A pdb=" N PHEAA 78 " --> pdb=" O ALAAA 75 " (cutoff:3.500A) Processing helix chain 'AA' and resid 97 through 101 removed outlier: 4.000A pdb=" N PHEAA 100 " --> pdb=" O PROAA 97 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N LYSAA 101 " --> pdb=" O GLUAA 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'AA' and resid 97 through 101' Processing helix chain 'AA' and resid 104 through 111 Processing helix chain 'AB' and resid 73 through 75 No H-bonds generated for 'chain 'AB' and resid 73 through 75' Processing helix chain 'AB' and resid 76 through 81 removed outlier: 4.023A pdb=" N VALAB 80 " --> pdb=" O ALAAB 76 " (cutoff:3.500A) Processing helix chain 'AB' and resid 97 through 101 removed outlier: 4.083A pdb=" N PHEAB 100 " --> pdb=" O PROAB 97 " (cutoff:3.500A) Processing helix chain 'AB' and resid 104 through 111 Processing helix chain 'AC' and resid 33 through 37 Processing helix chain 'AC' and resid 73 through 80 removed outlier: 3.697A pdb=" N PHEAC 78 " --> pdb=" O ALAAC 75 " (cutoff:3.500A) Processing helix chain 'AC' and resid 97 through 101 removed outlier: 3.889A pdb=" N PHEAC 100 " --> pdb=" O PROAC 97 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N LYSAC 101 " --> pdb=" O GLUAC 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'AC' and resid 97 through 101' Processing helix chain 'AC' and resid 104 through 111 Processing helix chain 'AD' and resid 33 through 37 Processing helix chain 'AD' and resid 73 through 81 removed outlier: 3.695A pdb=" N PHEAD 78 " --> pdb=" O ALAAD 75 " (cutoff:3.500A) Processing helix chain 'AD' and resid 97 through 101 removed outlier: 4.116A pdb=" N PHEAD 100 " --> pdb=" O PROAD 97 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N LYSAD 101 " --> pdb=" O GLUAD 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'AD' and resid 97 through 101' Processing helix chain 'AD' and resid 104 through 111 Processing helix chain 'AE' and resid 73 through 81 removed outlier: 4.032A pdb=" N PHEAE 78 " --> pdb=" O ALAAE 75 " (cutoff:3.500A) Processing helix chain 'AE' and resid 104 through 111 Processing helix chain 'AF' and resid 33 through 37 Processing helix chain 'AF' and resid 73 through 81 removed outlier: 3.734A pdb=" N PHEAF 78 " --> pdb=" O ALAAF 75 " (cutoff:3.500A) Processing helix chain 'AF' and resid 106 through 111 Processing helix chain 'AG' and resid 33 through 37 Processing helix chain 'AG' and resid 73 through 80 removed outlier: 3.561A pdb=" N PHEAG 78 " --> pdb=" O ALAAG 75 " (cutoff:3.500A) Processing helix chain 'AG' and resid 97 through 101 removed outlier: 4.001A pdb=" N PHEAG 100 " --> pdb=" O PROAG 97 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N LYSAG 101 " --> pdb=" O GLUAG 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'AG' and resid 97 through 101' Processing helix chain 'AG' and resid 104 through 111 Processing helix chain 'AH' and resid 73 through 75 No H-bonds generated for 'chain 'AH' and resid 73 through 75' Processing helix chain 'AH' and resid 76 through 81 removed outlier: 4.024A pdb=" N VALAH 80 " --> pdb=" O ALAAH 76 " (cutoff:3.500A) Processing helix chain 'AH' and resid 97 through 101 removed outlier: 4.083A pdb=" N PHEAH 100 " --> pdb=" O PROAH 97 " (cutoff:3.500A) Processing helix chain 'AH' and resid 104 through 111 Processing helix chain 'AI' and resid 33 through 37 Processing helix chain 'AI' and resid 73 through 80 removed outlier: 3.697A pdb=" N PHEAI 78 " --> pdb=" O ALAAI 75 " (cutoff:3.500A) Processing helix chain 'AI' and resid 97 through 101 removed outlier: 3.889A pdb=" N PHEAI 100 " --> pdb=" O PROAI 97 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N LYSAI 101 " --> pdb=" O GLUAI 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'AI' and resid 97 through 101' Processing helix chain 'AI' and resid 104 through 111 Processing helix chain 'AJ' and resid 33 through 37 Processing helix chain 'AJ' and resid 73 through 81 removed outlier: 3.695A pdb=" N PHEAJ 78 " --> pdb=" O ALAAJ 75 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 97 through 101 removed outlier: 4.116A pdb=" N PHEAJ 100 " --> pdb=" O PROAJ 97 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N LYSAJ 101 " --> pdb=" O GLUAJ 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'AJ' and resid 97 through 101' Processing helix chain 'AJ' and resid 104 through 111 Processing helix chain 'AK' and resid 73 through 81 removed outlier: 4.032A pdb=" N PHEAK 78 " --> pdb=" O ALAAK 75 " (cutoff:3.500A) Processing helix chain 'AK' and resid 104 through 111 Processing helix chain 'AL' and resid 33 through 37 Processing helix chain 'AL' and resid 73 through 81 removed outlier: 3.733A pdb=" N PHEAL 78 " --> pdb=" O ALAAL 75 " (cutoff:3.500A) Processing helix chain 'AL' and resid 106 through 111 Processing helix chain 'AM' and resid 33 through 37 Processing helix chain 'AM' and resid 73 through 80 removed outlier: 3.561A pdb=" N PHEAM 78 " --> pdb=" O ALAAM 75 " (cutoff:3.500A) Processing helix chain 'AM' and resid 97 through 101 removed outlier: 4.002A pdb=" N PHEAM 100 " --> pdb=" O PROAM 97 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N LYSAM 101 " --> pdb=" O GLUAM 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'AM' and resid 97 through 101' Processing helix chain 'AM' and resid 104 through 111 Processing helix chain 'AN' and resid 73 through 75 No H-bonds generated for 'chain 'AN' and resid 73 through 75' Processing helix chain 'AN' and resid 76 through 81 removed outlier: 4.023A pdb=" N VALAN 80 " --> pdb=" O ALAAN 76 " (cutoff:3.500A) Processing helix chain 'AN' and resid 97 through 101 removed outlier: 4.083A pdb=" N PHEAN 100 " --> pdb=" O PROAN 97 " (cutoff:3.500A) Processing helix chain 'AN' and resid 104 through 111 Processing helix chain 'AO' and resid 33 through 37 Processing helix chain 'AO' and resid 73 through 80 removed outlier: 3.697A pdb=" N PHEAO 78 " --> pdb=" O ALAAO 75 " (cutoff:3.500A) Processing helix chain 'AO' and resid 97 through 101 removed outlier: 3.889A pdb=" N PHEAO 100 " --> pdb=" O PROAO 97 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N LYSAO 101 " --> pdb=" O GLUAO 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'AO' and resid 97 through 101' Processing helix chain 'AO' and resid 104 through 111 Processing helix chain 'AP' and resid 33 through 37 Processing helix chain 'AP' and resid 73 through 81 removed outlier: 3.695A pdb=" N PHEAP 78 " --> pdb=" O ALAAP 75 " (cutoff:3.500A) Processing helix chain 'AP' and resid 97 through 101 removed outlier: 4.117A pdb=" N PHEAP 100 " --> pdb=" O PROAP 97 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N LYSAP 101 " --> pdb=" O GLUAP 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'AP' and resid 97 through 101' Processing helix chain 'AP' and resid 104 through 111 Processing helix chain 'AQ' and resid 73 through 81 removed outlier: 4.033A pdb=" N PHEAQ 78 " --> pdb=" O ALAAQ 75 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 104 through 111 Processing helix chain 'AR' and resid 33 through 37 Processing helix chain 'AR' and resid 73 through 81 removed outlier: 3.733A pdb=" N PHEAR 78 " --> pdb=" O ALAAR 75 " (cutoff:3.500A) Processing helix chain 'AR' and resid 106 through 111 Processing helix chain 'AS' and resid 33 through 37 Processing helix chain 'AS' and resid 73 through 80 removed outlier: 3.561A pdb=" N PHEAS 78 " --> pdb=" O ALAAS 75 " (cutoff:3.500A) Processing helix chain 'AS' and resid 97 through 101 removed outlier: 4.001A pdb=" N PHEAS 100 " --> pdb=" O PROAS 97 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N LYSAS 101 " --> pdb=" O GLUAS 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'AS' and resid 97 through 101' Processing helix chain 'AS' and resid 104 through 111 Processing helix chain 'AT' and resid 73 through 75 No H-bonds generated for 'chain 'AT' and resid 73 through 75' Processing helix chain 'AT' and resid 76 through 81 removed outlier: 4.023A pdb=" N VALAT 80 " --> pdb=" O ALAAT 76 " (cutoff:3.500A) Processing helix chain 'AT' and resid 97 through 101 removed outlier: 4.083A pdb=" N PHEAT 100 " --> pdb=" O PROAT 97 " (cutoff:3.500A) Processing helix chain 'AT' and resid 104 through 111 Processing helix chain 'AU' and resid 33 through 37 Processing helix chain 'AU' and resid 73 through 80 removed outlier: 3.697A pdb=" N PHEAU 78 " --> pdb=" O ALAAU 75 " (cutoff:3.500A) Processing helix chain 'AU' and resid 97 through 101 removed outlier: 3.889A pdb=" N PHEAU 100 " --> pdb=" O PROAU 97 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N LYSAU 101 " --> pdb=" O GLUAU 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'AU' and resid 97 through 101' Processing helix chain 'AU' and resid 104 through 111 Processing helix chain 'AV' and resid 33 through 37 Processing helix chain 'AV' and resid 73 through 81 removed outlier: 3.695A pdb=" N PHEAV 78 " --> pdb=" O ALAAV 75 " (cutoff:3.500A) Processing helix chain 'AV' and resid 97 through 101 removed outlier: 4.116A pdb=" N PHEAV 100 " --> pdb=" O PROAV 97 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N LYSAV 101 " --> pdb=" O GLUAV 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'AV' and resid 97 through 101' Processing helix chain 'AV' and resid 104 through 111 Processing helix chain 'AW' and resid 73 through 81 removed outlier: 4.033A pdb=" N PHEAW 78 " --> pdb=" O ALAAW 75 " (cutoff:3.500A) Processing helix chain 'AW' and resid 104 through 111 Processing helix chain 'AX' and resid 33 through 37 Processing helix chain 'AX' and resid 73 through 81 removed outlier: 3.734A pdb=" N PHEAX 78 " --> pdb=" O ALAAX 75 " (cutoff:3.500A) Processing helix chain 'AX' and resid 106 through 111 Processing helix chain 'AY' and resid 33 through 37 Processing helix chain 'AY' and resid 73 through 80 removed outlier: 3.561A pdb=" N PHEAY 78 " --> pdb=" O ALAAY 75 " (cutoff:3.500A) Processing helix chain 'AY' and resid 97 through 101 removed outlier: 4.002A pdb=" N PHEAY 100 " --> pdb=" O PROAY 97 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N LYSAY 101 " --> pdb=" O GLUAY 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'AY' and resid 97 through 101' Processing helix chain 'AY' and resid 104 through 111 Processing helix chain 'AZ' and resid 73 through 75 No H-bonds generated for 'chain 'AZ' and resid 73 through 75' Processing helix chain 'AZ' and resid 76 through 81 removed outlier: 4.023A pdb=" N VALAZ 80 " --> pdb=" O ALAAZ 76 " (cutoff:3.500A) Processing helix chain 'AZ' and resid 97 through 101 removed outlier: 4.084A pdb=" N PHEAZ 100 " --> pdb=" O PROAZ 97 " (cutoff:3.500A) Processing helix chain 'AZ' and resid 104 through 111 Processing helix chain 'A0' and resid 33 through 37 Processing helix chain 'A0' and resid 73 through 80 removed outlier: 3.697A pdb=" N PHEA0 78 " --> pdb=" O ALAA0 75 " (cutoff:3.500A) Processing helix chain 'A0' and resid 97 through 101 removed outlier: 3.889A pdb=" N PHEA0 100 " --> pdb=" O PROA0 97 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N LYSA0 101 " --> pdb=" O GLUA0 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'A0' and resid 97 through 101' Processing helix chain 'A0' and resid 104 through 111 Processing helix chain 'A1' and resid 33 through 37 Processing helix chain 'A1' and resid 73 through 81 removed outlier: 3.695A pdb=" N PHEA1 78 " --> pdb=" O ALAA1 75 " (cutoff:3.500A) Processing helix chain 'A1' and resid 97 through 101 removed outlier: 4.117A pdb=" N PHEA1 100 " --> pdb=" O PROA1 97 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N LYSA1 101 " --> pdb=" O GLUA1 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'A1' and resid 97 through 101' Processing helix chain 'A1' and resid 104 through 111 Processing helix chain 'A2' and resid 73 through 81 removed outlier: 4.032A pdb=" N PHEA2 78 " --> pdb=" O ALAA2 75 " (cutoff:3.500A) Processing helix chain 'A2' and resid 104 through 111 Processing helix chain 'A3' and resid 33 through 37 Processing helix chain 'A3' and resid 73 through 81 removed outlier: 3.734A pdb=" N PHEA3 78 " --> pdb=" O ALAA3 75 " (cutoff:3.500A) Processing helix chain 'A3' and resid 106 through 111 Processing helix chain 'A4' and resid 33 through 37 Processing helix chain 'A4' and resid 73 through 80 removed outlier: 3.560A pdb=" N PHEA4 78 " --> pdb=" O ALAA4 75 " (cutoff:3.500A) Processing helix chain 'A4' and resid 97 through 101 removed outlier: 4.001A pdb=" N PHEA4 100 " --> pdb=" O PROA4 97 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N LYSA4 101 " --> pdb=" O GLUA4 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'A4' and resid 97 through 101' Processing helix chain 'A4' and resid 104 through 111 Processing helix chain 'A5' and resid 73 through 75 No H-bonds generated for 'chain 'A5' and resid 73 through 75' Processing helix chain 'A5' and resid 76 through 81 removed outlier: 4.023A pdb=" N VALA5 80 " --> pdb=" O ALAA5 76 " (cutoff:3.500A) Processing helix chain 'A5' and resid 97 through 101 removed outlier: 4.083A pdb=" N PHEA5 100 " --> pdb=" O PROA5 97 " (cutoff:3.500A) Processing helix chain 'A5' and resid 104 through 111 Processing helix chain 'A6' and resid 33 through 37 Processing helix chain 'A6' and resid 73 through 80 removed outlier: 3.696A pdb=" N PHEA6 78 " --> pdb=" O ALAA6 75 " (cutoff:3.500A) Processing helix chain 'A6' and resid 97 through 101 removed outlier: 3.890A pdb=" N PHEA6 100 " --> pdb=" O PROA6 97 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N LYSA6 101 " --> pdb=" O GLUA6 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'A6' and resid 97 through 101' Processing helix chain 'A6' and resid 104 through 111 Processing helix chain 'A7' and resid 33 through 37 Processing helix chain 'A7' and resid 73 through 81 removed outlier: 3.695A pdb=" N PHEA7 78 " --> pdb=" O ALAA7 75 " (cutoff:3.500A) Processing helix chain 'A7' and resid 97 through 101 removed outlier: 4.117A pdb=" N PHEA7 100 " --> pdb=" O PROA7 97 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N LYSA7 101 " --> pdb=" O GLUA7 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'A7' and resid 97 through 101' Processing helix chain 'A7' and resid 104 through 111 Processing helix chain 'A8' and resid 73 through 81 removed outlier: 4.033A pdb=" N PHEA8 78 " --> pdb=" O ALAA8 75 " (cutoff:3.500A) Processing helix chain 'A8' and resid 104 through 111 Processing helix chain 'A9' and resid 33 through 37 Processing helix chain 'A9' and resid 73 through 81 removed outlier: 3.734A pdb=" N PHEA9 78 " --> pdb=" O ALAA9 75 " (cutoff:3.500A) Processing helix chain 'A9' and resid 106 through 111 Processing helix chain 'BA' and resid 33 through 37 Processing helix chain 'BA' and resid 73 through 80 removed outlier: 3.561A pdb=" N PHEBA 78 " --> pdb=" O ALABA 75 " (cutoff:3.500A) Processing helix chain 'BA' and resid 97 through 101 removed outlier: 4.001A pdb=" N PHEBA 100 " --> pdb=" O PROBA 97 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N LYSBA 101 " --> pdb=" O GLUBA 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'BA' and resid 97 through 101' Processing helix chain 'BA' and resid 104 through 111 Processing helix chain 'BB' and resid 73 through 75 No H-bonds generated for 'chain 'BB' and resid 73 through 75' Processing helix chain 'BB' and resid 76 through 81 removed outlier: 4.023A pdb=" N VALBB 80 " --> pdb=" O ALABB 76 " (cutoff:3.500A) Processing helix chain 'BB' and resid 97 through 101 removed outlier: 4.083A pdb=" N PHEBB 100 " --> pdb=" O PROBB 97 " (cutoff:3.500A) Processing helix chain 'BB' and resid 104 through 111 Processing helix chain 'BC' and resid 33 through 37 Processing helix chain 'BC' and resid 73 through 80 removed outlier: 3.697A pdb=" N PHEBC 78 " --> pdb=" O ALABC 75 " (cutoff:3.500A) Processing helix chain 'BC' and resid 97 through 101 removed outlier: 3.889A pdb=" N PHEBC 100 " --> pdb=" O PROBC 97 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N LYSBC 101 " --> pdb=" O GLUBC 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'BC' and resid 97 through 101' Processing helix chain 'BC' and resid 104 through 111 Processing helix chain 'BD' and resid 33 through 37 Processing helix chain 'BD' and resid 73 through 81 removed outlier: 3.696A pdb=" N PHEBD 78 " --> pdb=" O ALABD 75 " (cutoff:3.500A) Processing helix chain 'BD' and resid 97 through 101 removed outlier: 4.116A pdb=" N PHEBD 100 " --> pdb=" O PROBD 97 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N LYSBD 101 " --> pdb=" O GLUBD 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'BD' and resid 97 through 101' Processing helix chain 'BD' and resid 104 through 111 Processing helix chain 'BE' and resid 73 through 81 removed outlier: 4.033A pdb=" N PHEBE 78 " --> pdb=" O ALABE 75 " (cutoff:3.500A) Processing helix chain 'BE' and resid 104 through 111 Processing helix chain 'BF' and resid 33 through 37 Processing helix chain 'BF' and resid 73 through 81 removed outlier: 3.733A pdb=" N PHEBF 78 " --> pdb=" O ALABF 75 " (cutoff:3.500A) Processing helix chain 'BF' and resid 106 through 111 Processing helix chain 'BG' and resid 33 through 37 Processing helix chain 'BG' and resid 73 through 80 removed outlier: 3.562A pdb=" N PHEBG 78 " --> pdb=" O ALABG 75 " (cutoff:3.500A) Processing helix chain 'BG' and resid 97 through 101 removed outlier: 4.001A pdb=" N PHEBG 100 " --> pdb=" O PROBG 97 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N LYSBG 101 " --> pdb=" O GLUBG 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'BG' and resid 97 through 101' Processing helix chain 'BG' and resid 104 through 111 Processing helix chain 'BH' and resid 73 through 75 No H-bonds generated for 'chain 'BH' and resid 73 through 75' Processing helix chain 'BH' and resid 76 through 81 removed outlier: 4.024A pdb=" N VALBH 80 " --> pdb=" O ALABH 76 " (cutoff:3.500A) Processing helix chain 'BH' and resid 97 through 101 removed outlier: 4.083A pdb=" N PHEBH 100 " --> pdb=" O PROBH 97 " (cutoff:3.500A) Processing helix chain 'BH' and resid 104 through 111 Processing helix chain 'BI' and resid 33 through 37 Processing helix chain 'BI' and resid 73 through 80 removed outlier: 3.697A pdb=" N PHEBI 78 " --> pdb=" O ALABI 75 " (cutoff:3.500A) Processing helix chain 'BI' and resid 97 through 101 removed outlier: 3.889A pdb=" N PHEBI 100 " --> pdb=" O PROBI 97 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N LYSBI 101 " --> pdb=" O GLUBI 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'BI' and resid 97 through 101' Processing helix chain 'BI' and resid 104 through 111 Processing helix chain 'BJ' and resid 33 through 37 Processing helix chain 'BJ' and resid 73 through 81 removed outlier: 3.695A pdb=" N PHEBJ 78 " --> pdb=" O ALABJ 75 " (cutoff:3.500A) Processing helix chain 'BJ' and resid 97 through 101 removed outlier: 4.117A pdb=" N PHEBJ 100 " --> pdb=" O PROBJ 97 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N LYSBJ 101 " --> pdb=" O GLUBJ 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'BJ' and resid 97 through 101' Processing helix chain 'BJ' and resid 104 through 111 Processing helix chain 'BK' and resid 73 through 81 removed outlier: 4.033A pdb=" N PHEBK 78 " --> pdb=" O ALABK 75 " (cutoff:3.500A) Processing helix chain 'BK' and resid 104 through 111 Processing helix chain 'BL' and resid 33 through 37 Processing helix chain 'BL' and resid 73 through 81 removed outlier: 3.734A pdb=" N PHEBL 78 " --> pdb=" O ALABL 75 " (cutoff:3.500A) Processing helix chain 'BL' and resid 106 through 111 Processing helix chain 'BM' and resid 33 through 37 Processing helix chain 'BM' and resid 73 through 80 removed outlier: 3.561A pdb=" N PHEBM 78 " --> pdb=" O ALABM 75 " (cutoff:3.500A) Processing helix chain 'BM' and resid 97 through 101 removed outlier: 4.002A pdb=" N PHEBM 100 " --> pdb=" O PROBM 97 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N LYSBM 101 " --> pdb=" O GLUBM 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'BM' and resid 97 through 101' Processing helix chain 'BM' and resid 104 through 111 Processing helix chain 'BN' and resid 73 through 75 No H-bonds generated for 'chain 'BN' and resid 73 through 75' Processing helix chain 'BN' and resid 76 through 81 removed outlier: 4.024A pdb=" N VALBN 80 " --> pdb=" O ALABN 76 " (cutoff:3.500A) Processing helix chain 'BN' and resid 97 through 101 removed outlier: 4.083A pdb=" N PHEBN 100 " --> pdb=" O PROBN 97 " (cutoff:3.500A) Processing helix chain 'BN' and resid 104 through 111 Processing helix chain 'BO' and resid 33 through 37 Processing helix chain 'BO' and resid 73 through 80 removed outlier: 3.697A pdb=" N PHEBO 78 " --> pdb=" O ALABO 75 " (cutoff:3.500A) Processing helix chain 'BO' and resid 97 through 101 removed outlier: 3.889A pdb=" N PHEBO 100 " --> pdb=" O PROBO 97 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N LYSBO 101 " --> pdb=" O GLUBO 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'BO' and resid 97 through 101' Processing helix chain 'BO' and resid 104 through 111 Processing helix chain 'BP' and resid 33 through 37 Processing helix chain 'BP' and resid 73 through 81 removed outlier: 3.695A pdb=" N PHEBP 78 " --> pdb=" O ALABP 75 " (cutoff:3.500A) Processing helix chain 'BP' and resid 97 through 101 removed outlier: 4.117A pdb=" N PHEBP 100 " --> pdb=" O PROBP 97 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N LYSBP 101 " --> pdb=" O GLUBP 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'BP' and resid 97 through 101' Processing helix chain 'BP' and resid 104 through 111 Processing helix chain 'BQ' and resid 73 through 81 removed outlier: 4.033A pdb=" N PHEBQ 78 " --> pdb=" O ALABQ 75 " (cutoff:3.500A) Processing helix chain 'BQ' and resid 104 through 111 Processing helix chain 'BR' and resid 33 through 37 Processing helix chain 'BR' and resid 73 through 81 removed outlier: 3.734A pdb=" N PHEBR 78 " --> pdb=" O ALABR 75 " (cutoff:3.500A) Processing helix chain 'BR' and resid 106 through 111 Processing helix chain 'BS' and resid 33 through 37 Processing helix chain 'BS' and resid 73 through 80 removed outlier: 3.560A pdb=" N PHEBS 78 " --> pdb=" O ALABS 75 " (cutoff:3.500A) Processing helix chain 'BS' and resid 97 through 101 removed outlier: 4.001A pdb=" N PHEBS 100 " --> pdb=" O PROBS 97 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N LYSBS 101 " --> pdb=" O GLUBS 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'BS' and resid 97 through 101' Processing helix chain 'BS' and resid 104 through 111 Processing helix chain 'BT' and resid 73 through 75 No H-bonds generated for 'chain 'BT' and resid 73 through 75' Processing helix chain 'BT' and resid 76 through 81 removed outlier: 4.024A pdb=" N VALBT 80 " --> pdb=" O ALABT 76 " (cutoff:3.500A) Processing helix chain 'BT' and resid 97 through 101 removed outlier: 4.084A pdb=" N PHEBT 100 " --> pdb=" O PROBT 97 " (cutoff:3.500A) Processing helix chain 'BT' and resid 104 through 111 Processing helix chain 'BU' and resid 33 through 37 Processing helix chain 'BU' and resid 73 through 80 removed outlier: 3.696A pdb=" N PHEBU 78 " --> pdb=" O ALABU 75 " (cutoff:3.500A) Processing helix chain 'BU' and resid 97 through 101 removed outlier: 3.890A pdb=" N PHEBU 100 " --> pdb=" O PROBU 97 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N LYSBU 101 " --> pdb=" O GLUBU 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'BU' and resid 97 through 101' Processing helix chain 'BU' and resid 104 through 111 Processing helix chain 'BV' and resid 33 through 37 Processing helix chain 'BV' and resid 73 through 81 removed outlier: 3.695A pdb=" N PHEBV 78 " --> pdb=" O ALABV 75 " (cutoff:3.500A) Processing helix chain 'BV' and resid 97 through 101 removed outlier: 4.117A pdb=" N PHEBV 100 " --> pdb=" O PROBV 97 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N LYSBV 101 " --> pdb=" O GLUBV 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'BV' and resid 97 through 101' Processing helix chain 'BV' and resid 104 through 111 Processing helix chain 'BW' and resid 73 through 81 removed outlier: 4.033A pdb=" N PHEBW 78 " --> pdb=" O ALABW 75 " (cutoff:3.500A) Processing helix chain 'BW' and resid 104 through 111 Processing helix chain 'BX' and resid 33 through 37 Processing helix chain 'BX' and resid 73 through 81 removed outlier: 3.734A pdb=" N PHEBX 78 " --> pdb=" O ALABX 75 " (cutoff:3.500A) Processing helix chain 'BX' and resid 106 through 111 Processing helix chain 'BY' and resid 33 through 37 Processing helix chain 'BY' and resid 73 through 80 removed outlier: 3.561A pdb=" N PHEBY 78 " --> pdb=" O ALABY 75 " (cutoff:3.500A) Processing helix chain 'BY' and resid 97 through 101 removed outlier: 4.001A pdb=" N PHEBY 100 " --> pdb=" O PROBY 97 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N LYSBY 101 " --> pdb=" O GLUBY 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'BY' and resid 97 through 101' Processing helix chain 'BY' and resid 104 through 111 Processing helix chain 'BZ' and resid 73 through 75 No H-bonds generated for 'chain 'BZ' and resid 73 through 75' Processing helix chain 'BZ' and resid 76 through 81 removed outlier: 4.023A pdb=" N VALBZ 80 " --> pdb=" O ALABZ 76 " (cutoff:3.500A) Processing helix chain 'BZ' and resid 97 through 101 removed outlier: 4.083A pdb=" N PHEBZ 100 " --> pdb=" O PROBZ 97 " (cutoff:3.500A) Processing helix chain 'BZ' and resid 104 through 111 Processing helix chain 'B0' and resid 33 through 37 Processing helix chain 'B0' and resid 73 through 80 removed outlier: 3.696A pdb=" N PHEB0 78 " --> pdb=" O ALAB0 75 " (cutoff:3.500A) Processing helix chain 'B0' and resid 97 through 101 removed outlier: 3.889A pdb=" N PHEB0 100 " --> pdb=" O PROB0 97 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N LYSB0 101 " --> pdb=" O GLUB0 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'B0' and resid 97 through 101' Processing helix chain 'B0' and resid 104 through 111 Processing helix chain 'B1' and resid 33 through 37 Processing helix chain 'B1' and resid 73 through 81 removed outlier: 3.695A pdb=" N PHEB1 78 " --> pdb=" O ALAB1 75 " (cutoff:3.500A) Processing helix chain 'B1' and resid 97 through 101 removed outlier: 4.116A pdb=" N PHEB1 100 " --> pdb=" O PROB1 97 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N LYSB1 101 " --> pdb=" O GLUB1 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'B1' and resid 97 through 101' Processing helix chain 'B1' and resid 104 through 111 Processing helix chain 'B2' and resid 73 through 81 removed outlier: 4.033A pdb=" N PHEB2 78 " --> pdb=" O ALAB2 75 " (cutoff:3.500A) Processing helix chain 'B2' and resid 104 through 111 Processing helix chain 'B3' and resid 33 through 37 Processing helix chain 'B3' and resid 73 through 81 removed outlier: 3.733A pdb=" N PHEB3 78 " --> pdb=" O ALAB3 75 " (cutoff:3.500A) Processing helix chain 'B3' and resid 106 through 111 Processing helix chain 'B4' and resid 33 through 37 Processing helix chain 'B4' and resid 73 through 80 removed outlier: 3.561A pdb=" N PHEB4 78 " --> pdb=" O ALAB4 75 " (cutoff:3.500A) Processing helix chain 'B4' and resid 97 through 101 removed outlier: 4.002A pdb=" N PHEB4 100 " --> pdb=" O PROB4 97 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N LYSB4 101 " --> pdb=" O GLUB4 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'B4' and resid 97 through 101' Processing helix chain 'B4' and resid 104 through 111 Processing helix chain 'B5' and resid 73 through 75 No H-bonds generated for 'chain 'B5' and resid 73 through 75' Processing helix chain 'B5' and resid 76 through 81 removed outlier: 4.023A pdb=" N VALB5 80 " --> pdb=" O ALAB5 76 " (cutoff:3.500A) Processing helix chain 'B5' and resid 97 through 101 removed outlier: 4.083A pdb=" N PHEB5 100 " --> pdb=" O PROB5 97 " (cutoff:3.500A) Processing helix chain 'B5' and resid 104 through 111 Processing helix chain 'B6' and resid 33 through 37 Processing helix chain 'B6' and resid 73 through 80 removed outlier: 3.697A pdb=" N PHEB6 78 " --> pdb=" O ALAB6 75 " (cutoff:3.500A) Processing helix chain 'B6' and resid 97 through 101 removed outlier: 3.889A pdb=" N PHEB6 100 " --> pdb=" O PROB6 97 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N LYSB6 101 " --> pdb=" O GLUB6 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'B6' and resid 97 through 101' Processing helix chain 'B6' and resid 104 through 111 Processing helix chain 'B7' and resid 33 through 37 Processing helix chain 'B7' and resid 73 through 81 removed outlier: 3.695A pdb=" N PHEB7 78 " --> pdb=" O ALAB7 75 " (cutoff:3.500A) Processing helix chain 'B7' and resid 97 through 101 removed outlier: 4.117A pdb=" N PHEB7 100 " --> pdb=" O PROB7 97 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N LYSB7 101 " --> pdb=" O GLUB7 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'B7' and resid 97 through 101' Processing helix chain 'B7' and resid 104 through 111 Processing sheet with id= 1, first strand: chain 'A' and resid 8 through 16 removed outlier: 7.262A pdb=" N ILE A 128 " --> pdb=" O LEU A 53 " (cutoff:3.500A) removed outlier: 5.072A pdb=" N LEU A 53 " --> pdb=" O ILE A 128 " (cutoff:3.500A) removed outlier: 7.325A pdb=" N HIS A 130 " --> pdb=" O LEU A 51 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N LEU A 51 " --> pdb=" O HIS A 130 " (cutoff:3.500A) removed outlier: 7.001A pdb=" N GLU A 132 " --> pdb=" O VAL A 49 " (cutoff:3.500A) removed outlier: 4.743A pdb=" N VAL A 49 " --> pdb=" O GLU A 132 " (cutoff:3.500A) removed outlier: 6.732A pdb=" N GLU A 134 " --> pdb=" O GLY A 47 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N VAL A 49 " --> pdb=" O TYR A 96 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'A' and resid 25 through 28 Processing sheet with id= 3, first strand: chain 'B' and resid 8 through 13 removed outlier: 4.000A pdb=" N LEU B 131 " --> pdb=" O TRP B 13 " (cutoff:3.500A) removed outlier: 7.025A pdb=" N GLU B 132 " --> pdb=" O VAL B 49 " (cutoff:3.500A) removed outlier: 5.005A pdb=" N VAL B 49 " --> pdb=" O GLU B 132 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N GLU B 134 " --> pdb=" O GLY B 47 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N LEU B 51 " --> pdb=" O ALA B 94 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ALA B 94 " --> pdb=" O LEU B 51 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'B' and resid 26 through 28 Processing sheet with id= 5, first strand: chain 'B' and resid 54 through 55 Processing sheet with id= 6, first strand: chain 'C' and resid 8 through 16 removed outlier: 3.693A pdb=" N LEU C 131 " --> pdb=" O TRP C 13 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N GLY C 54 " --> pdb=" O ILE C 128 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'C' and resid 8 through 16 removed outlier: 3.693A pdb=" N LEU C 131 " --> pdb=" O TRP C 13 " (cutoff:3.500A) removed outlier: 8.012A pdb=" N HIS C 130 " --> pdb=" O LEU C 51 " (cutoff:3.500A) removed outlier: 6.081A pdb=" N LEU C 51 " --> pdb=" O HIS C 130 " (cutoff:3.500A) removed outlier: 7.130A pdb=" N GLU C 132 " --> pdb=" O VAL C 49 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N VAL C 49 " --> pdb=" O GLU C 132 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N GLU C 134 " --> pdb=" O GLY C 47 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N LEU C 51 " --> pdb=" O ALA C 94 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'C' and resid 25 through 28 Processing sheet with id= 9, first strand: chain 'D' and resid 8 through 16 removed outlier: 7.344A pdb=" N ILE D 128 " --> pdb=" O LEU D 53 " (cutoff:3.500A) removed outlier: 5.117A pdb=" N LEU D 53 " --> pdb=" O ILE D 128 " (cutoff:3.500A) removed outlier: 7.342A pdb=" N HIS D 130 " --> pdb=" O LEU D 51 " (cutoff:3.500A) removed outlier: 5.607A pdb=" N LEU D 51 " --> pdb=" O HIS D 130 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N GLU D 132 " --> pdb=" O VAL D 49 " (cutoff:3.500A) removed outlier: 4.833A pdb=" N VAL D 49 " --> pdb=" O GLU D 132 " (cutoff:3.500A) removed outlier: 6.660A pdb=" N GLU D 134 " --> pdb=" O GLY D 47 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LEU D 51 " --> pdb=" O ALA D 94 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'D' and resid 26 through 28 Processing sheet with id= 11, first strand: chain 'E' and resid 8 through 15 removed outlier: 7.552A pdb=" N ILE E 128 " --> pdb=" O LEU E 53 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N LEU E 53 " --> pdb=" O ILE E 128 " (cutoff:3.500A) removed outlier: 7.741A pdb=" N HIS E 130 " --> pdb=" O LEU E 51 " (cutoff:3.500A) removed outlier: 5.973A pdb=" N LEU E 51 " --> pdb=" O HIS E 130 " (cutoff:3.500A) removed outlier: 7.059A pdb=" N GLU E 132 " --> pdb=" O VAL E 49 " (cutoff:3.500A) removed outlier: 4.830A pdb=" N VAL E 49 " --> pdb=" O GLU E 132 " (cutoff:3.500A) removed outlier: 6.795A pdb=" N GLU E 134 " --> pdb=" O GLY E 47 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'E' and resid 25 through 28 Processing sheet with id= 13, first strand: chain 'F' and resid 8 through 13 removed outlier: 3.547A pdb=" N LEU F 131 " --> pdb=" O TRP F 13 " (cutoff:3.500A) removed outlier: 7.058A pdb=" N GLU F 132 " --> pdb=" O VAL F 49 " (cutoff:3.500A) removed outlier: 4.907A pdb=" N VAL F 49 " --> pdb=" O GLU F 132 " (cutoff:3.500A) removed outlier: 6.765A pdb=" N GLU F 134 " --> pdb=" O GLY F 47 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'F' and resid 25 through 28 Processing sheet with id= 15, first strand: chain 'F' and resid 54 through 55 removed outlier: 3.534A pdb=" N GLY F 54 " --> pdb=" O ILE F 128 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'G' and resid 8 through 16 removed outlier: 7.262A pdb=" N ILE G 128 " --> pdb=" O LEU G 53 " (cutoff:3.500A) removed outlier: 5.072A pdb=" N LEU G 53 " --> pdb=" O ILE G 128 " (cutoff:3.500A) removed outlier: 7.325A pdb=" N HIS G 130 " --> pdb=" O LEU G 51 " (cutoff:3.500A) removed outlier: 5.632A pdb=" N LEU G 51 " --> pdb=" O HIS G 130 " (cutoff:3.500A) removed outlier: 7.000A pdb=" N GLU G 132 " --> pdb=" O VAL G 49 " (cutoff:3.500A) removed outlier: 4.742A pdb=" N VAL G 49 " --> pdb=" O GLU G 132 " (cutoff:3.500A) removed outlier: 6.732A pdb=" N GLU G 134 " --> pdb=" O GLY G 47 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N VAL G 49 " --> pdb=" O TYR G 96 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'G' and resid 25 through 28 Processing sheet with id= 18, first strand: chain 'H' and resid 8 through 13 removed outlier: 4.001A pdb=" N LEU H 131 " --> pdb=" O TRP H 13 " (cutoff:3.500A) removed outlier: 7.025A pdb=" N GLU H 132 " --> pdb=" O VAL H 49 " (cutoff:3.500A) removed outlier: 5.005A pdb=" N VAL H 49 " --> pdb=" O GLU H 132 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N GLU H 134 " --> pdb=" O GLY H 47 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N LEU H 51 " --> pdb=" O ALA H 94 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ALA H 94 " --> pdb=" O LEU H 51 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'H' and resid 26 through 28 Processing sheet with id= 20, first strand: chain 'H' and resid 54 through 55 Processing sheet with id= 21, first strand: chain 'I' and resid 8 through 16 removed outlier: 3.693A pdb=" N LEU I 131 " --> pdb=" O TRP I 13 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N GLY I 54 " --> pdb=" O ILE I 128 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'I' and resid 8 through 16 removed outlier: 3.693A pdb=" N LEU I 131 " --> pdb=" O TRP I 13 " (cutoff:3.500A) removed outlier: 8.012A pdb=" N HIS I 130 " --> pdb=" O LEU I 51 " (cutoff:3.500A) removed outlier: 6.082A pdb=" N LEU I 51 " --> pdb=" O HIS I 130 " (cutoff:3.500A) removed outlier: 7.130A pdb=" N GLU I 132 " --> pdb=" O VAL I 49 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N VAL I 49 " --> pdb=" O GLU I 132 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N GLU I 134 " --> pdb=" O GLY I 47 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N LEU I 51 " --> pdb=" O ALA I 94 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'I' and resid 25 through 28 Processing sheet with id= 24, first strand: chain 'J' and resid 8 through 16 removed outlier: 7.344A pdb=" N ILE J 128 " --> pdb=" O LEU J 53 " (cutoff:3.500A) removed outlier: 5.117A pdb=" N LEU J 53 " --> pdb=" O ILE J 128 " (cutoff:3.500A) removed outlier: 7.343A pdb=" N HIS J 130 " --> pdb=" O LEU J 51 " (cutoff:3.500A) removed outlier: 5.607A pdb=" N LEU J 51 " --> pdb=" O HIS J 130 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N GLU J 132 " --> pdb=" O VAL J 49 " (cutoff:3.500A) removed outlier: 4.833A pdb=" N VAL J 49 " --> pdb=" O GLU J 132 " (cutoff:3.500A) removed outlier: 6.660A pdb=" N GLU J 134 " --> pdb=" O GLY J 47 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LEU J 51 " --> pdb=" O ALA J 94 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'J' and resid 26 through 28 Processing sheet with id= 26, first strand: chain 'K' and resid 8 through 15 removed outlier: 7.552A pdb=" N ILE K 128 " --> pdb=" O LEU K 53 " (cutoff:3.500A) removed outlier: 5.433A pdb=" N LEU K 53 " --> pdb=" O ILE K 128 " (cutoff:3.500A) removed outlier: 7.741A pdb=" N HIS K 130 " --> pdb=" O LEU K 51 " (cutoff:3.500A) removed outlier: 5.973A pdb=" N LEU K 51 " --> pdb=" O HIS K 130 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N GLU K 132 " --> pdb=" O VAL K 49 " (cutoff:3.500A) removed outlier: 4.829A pdb=" N VAL K 49 " --> pdb=" O GLU K 132 " (cutoff:3.500A) removed outlier: 6.795A pdb=" N GLU K 134 " --> pdb=" O GLY K 47 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'K' and resid 25 through 28 Processing sheet with id= 28, first strand: chain 'L' and resid 8 through 13 removed outlier: 3.548A pdb=" N LEU L 131 " --> pdb=" O TRP L 13 " (cutoff:3.500A) removed outlier: 7.059A pdb=" N GLU L 132 " --> pdb=" O VAL L 49 " (cutoff:3.500A) removed outlier: 4.907A pdb=" N VAL L 49 " --> pdb=" O GLU L 132 " (cutoff:3.500A) removed outlier: 6.765A pdb=" N GLU L 134 " --> pdb=" O GLY L 47 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'L' and resid 25 through 28 Processing sheet with id= 30, first strand: chain 'L' and resid 54 through 55 removed outlier: 3.534A pdb=" N GLY L 54 " --> pdb=" O ILE L 128 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'M' and resid 8 through 16 removed outlier: 7.262A pdb=" N ILE M 128 " --> pdb=" O LEU M 53 " (cutoff:3.500A) removed outlier: 5.072A pdb=" N LEU M 53 " --> pdb=" O ILE M 128 " (cutoff:3.500A) removed outlier: 7.325A pdb=" N HIS M 130 " --> pdb=" O LEU M 51 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N LEU M 51 " --> pdb=" O HIS M 130 " (cutoff:3.500A) removed outlier: 7.001A pdb=" N GLU M 132 " --> pdb=" O VAL M 49 " (cutoff:3.500A) removed outlier: 4.742A pdb=" N VAL M 49 " --> pdb=" O GLU M 132 " (cutoff:3.500A) removed outlier: 6.732A pdb=" N GLU M 134 " --> pdb=" O GLY M 47 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N VAL M 49 " --> pdb=" O TYR M 96 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'M' and resid 25 through 28 Processing sheet with id= 33, first strand: chain 'N' and resid 8 through 13 removed outlier: 4.000A pdb=" N LEU N 131 " --> pdb=" O TRP N 13 " (cutoff:3.500A) removed outlier: 7.024A pdb=" N GLU N 132 " --> pdb=" O VAL N 49 " (cutoff:3.500A) removed outlier: 5.005A pdb=" N VAL N 49 " --> pdb=" O GLU N 132 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N GLU N 134 " --> pdb=" O GLY N 47 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N LEU N 51 " --> pdb=" O ALA N 94 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ALA N 94 " --> pdb=" O LEU N 51 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'N' and resid 26 through 28 Processing sheet with id= 35, first strand: chain 'N' and resid 54 through 55 Processing sheet with id= 36, first strand: chain 'O' and resid 8 through 16 removed outlier: 3.693A pdb=" N LEU O 131 " --> pdb=" O TRP O 13 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N GLY O 54 " --> pdb=" O ILE O 128 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'O' and resid 8 through 16 removed outlier: 3.693A pdb=" N LEU O 131 " --> pdb=" O TRP O 13 " (cutoff:3.500A) removed outlier: 8.012A pdb=" N HIS O 130 " --> pdb=" O LEU O 51 " (cutoff:3.500A) removed outlier: 6.081A pdb=" N LEU O 51 " --> pdb=" O HIS O 130 " (cutoff:3.500A) removed outlier: 7.131A pdb=" N GLU O 132 " --> pdb=" O VAL O 49 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N VAL O 49 " --> pdb=" O GLU O 132 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N GLU O 134 " --> pdb=" O GLY O 47 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N LEU O 51 " --> pdb=" O ALA O 94 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'O' and resid 25 through 28 Processing sheet with id= 39, first strand: chain 'P' and resid 8 through 16 removed outlier: 7.343A pdb=" N ILE P 128 " --> pdb=" O LEU P 53 " (cutoff:3.500A) removed outlier: 5.117A pdb=" N LEU P 53 " --> pdb=" O ILE P 128 " (cutoff:3.500A) removed outlier: 7.342A pdb=" N HIS P 130 " --> pdb=" O LEU P 51 " (cutoff:3.500A) removed outlier: 5.606A pdb=" N LEU P 51 " --> pdb=" O HIS P 130 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N GLU P 132 " --> pdb=" O VAL P 49 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N VAL P 49 " --> pdb=" O GLU P 132 " (cutoff:3.500A) removed outlier: 6.660A pdb=" N GLU P 134 " --> pdb=" O GLY P 47 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LEU P 51 " --> pdb=" O ALA P 94 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'P' and resid 26 through 28 Processing sheet with id= 41, first strand: chain 'Q' and resid 8 through 15 removed outlier: 7.552A pdb=" N ILE Q 128 " --> pdb=" O LEU Q 53 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N LEU Q 53 " --> pdb=" O ILE Q 128 " (cutoff:3.500A) removed outlier: 7.741A pdb=" N HIS Q 130 " --> pdb=" O LEU Q 51 " (cutoff:3.500A) removed outlier: 5.973A pdb=" N LEU Q 51 " --> pdb=" O HIS Q 130 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N GLU Q 132 " --> pdb=" O VAL Q 49 " (cutoff:3.500A) removed outlier: 4.830A pdb=" N VAL Q 49 " --> pdb=" O GLU Q 132 " (cutoff:3.500A) removed outlier: 6.795A pdb=" N GLU Q 134 " --> pdb=" O GLY Q 47 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'Q' and resid 25 through 28 Processing sheet with id= 43, first strand: chain 'R' and resid 8 through 13 removed outlier: 3.547A pdb=" N LEU R 131 " --> pdb=" O TRP R 13 " (cutoff:3.500A) removed outlier: 7.059A pdb=" N GLU R 132 " --> pdb=" O VAL R 49 " (cutoff:3.500A) removed outlier: 4.907A pdb=" N VAL R 49 " --> pdb=" O GLU R 132 " (cutoff:3.500A) removed outlier: 6.765A pdb=" N GLU R 134 " --> pdb=" O GLY R 47 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'R' and resid 25 through 28 Processing sheet with id= 45, first strand: chain 'R' and resid 54 through 55 removed outlier: 3.533A pdb=" N GLY R 54 " --> pdb=" O ILE R 128 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'S' and resid 8 through 16 removed outlier: 7.262A pdb=" N ILE S 128 " --> pdb=" O LEU S 53 " (cutoff:3.500A) removed outlier: 5.072A pdb=" N LEU S 53 " --> pdb=" O ILE S 128 " (cutoff:3.500A) removed outlier: 7.325A pdb=" N HIS S 130 " --> pdb=" O LEU S 51 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N LEU S 51 " --> pdb=" O HIS S 130 " (cutoff:3.500A) removed outlier: 7.001A pdb=" N GLU S 132 " --> pdb=" O VAL S 49 " (cutoff:3.500A) removed outlier: 4.743A pdb=" N VAL S 49 " --> pdb=" O GLU S 132 " (cutoff:3.500A) removed outlier: 6.731A pdb=" N GLU S 134 " --> pdb=" O GLY S 47 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N VAL S 49 " --> pdb=" O TYR S 96 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'S' and resid 25 through 28 Processing sheet with id= 48, first strand: chain 'T' and resid 8 through 13 removed outlier: 4.001A pdb=" N LEU T 131 " --> pdb=" O TRP T 13 " (cutoff:3.500A) removed outlier: 7.025A pdb=" N GLU T 132 " --> pdb=" O VAL T 49 " (cutoff:3.500A) removed outlier: 5.005A pdb=" N VAL T 49 " --> pdb=" O GLU T 132 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N GLU T 134 " --> pdb=" O GLY T 47 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N LEU T 51 " --> pdb=" O ALA T 94 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ALA T 94 " --> pdb=" O LEU T 51 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'T' and resid 26 through 28 Processing sheet with id= 50, first strand: chain 'T' and resid 54 through 55 Processing sheet with id= 51, first strand: chain 'U' and resid 8 through 16 removed outlier: 3.694A pdb=" N LEU U 131 " --> pdb=" O TRP U 13 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N GLY U 54 " --> pdb=" O ILE U 128 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'U' and resid 8 through 16 removed outlier: 3.694A pdb=" N LEU U 131 " --> pdb=" O TRP U 13 " (cutoff:3.500A) removed outlier: 8.011A pdb=" N HIS U 130 " --> pdb=" O LEU U 51 " (cutoff:3.500A) removed outlier: 6.081A pdb=" N LEU U 51 " --> pdb=" O HIS U 130 " (cutoff:3.500A) removed outlier: 7.131A pdb=" N GLU U 132 " --> pdb=" O VAL U 49 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N VAL U 49 " --> pdb=" O GLU U 132 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N GLU U 134 " --> pdb=" O GLY U 47 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N LEU U 51 " --> pdb=" O ALA U 94 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'U' and resid 25 through 28 Processing sheet with id= 54, first strand: chain 'V' and resid 8 through 16 removed outlier: 7.344A pdb=" N ILE V 128 " --> pdb=" O LEU V 53 " (cutoff:3.500A) removed outlier: 5.117A pdb=" N LEU V 53 " --> pdb=" O ILE V 128 " (cutoff:3.500A) removed outlier: 7.342A pdb=" N HIS V 130 " --> pdb=" O LEU V 51 " (cutoff:3.500A) removed outlier: 5.607A pdb=" N LEU V 51 " --> pdb=" O HIS V 130 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N GLU V 132 " --> pdb=" O VAL V 49 " (cutoff:3.500A) removed outlier: 4.833A pdb=" N VAL V 49 " --> pdb=" O GLU V 132 " (cutoff:3.500A) removed outlier: 6.661A pdb=" N GLU V 134 " --> pdb=" O GLY V 47 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LEU V 51 " --> pdb=" O ALA V 94 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'V' and resid 26 through 28 Processing sheet with id= 56, first strand: chain 'W' and resid 8 through 15 removed outlier: 7.552A pdb=" N ILE W 128 " --> pdb=" O LEU W 53 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N LEU W 53 " --> pdb=" O ILE W 128 " (cutoff:3.500A) removed outlier: 7.741A pdb=" N HIS W 130 " --> pdb=" O LEU W 51 " (cutoff:3.500A) removed outlier: 5.974A pdb=" N LEU W 51 " --> pdb=" O HIS W 130 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N GLU W 132 " --> pdb=" O VAL W 49 " (cutoff:3.500A) removed outlier: 4.829A pdb=" N VAL W 49 " --> pdb=" O GLU W 132 " (cutoff:3.500A) removed outlier: 6.795A pdb=" N GLU W 134 " --> pdb=" O GLY W 47 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'W' and resid 25 through 28 Processing sheet with id= 58, first strand: chain 'X' and resid 8 through 13 removed outlier: 3.548A pdb=" N LEU X 131 " --> pdb=" O TRP X 13 " (cutoff:3.500A) removed outlier: 7.059A pdb=" N GLU X 132 " --> pdb=" O VAL X 49 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N VAL X 49 " --> pdb=" O GLU X 132 " (cutoff:3.500A) removed outlier: 6.765A pdb=" N GLU X 134 " --> pdb=" O GLY X 47 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'X' and resid 25 through 28 Processing sheet with id= 60, first strand: chain 'X' and resid 54 through 55 removed outlier: 3.533A pdb=" N GLY X 54 " --> pdb=" O ILE X 128 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'Y' and resid 8 through 16 removed outlier: 7.262A pdb=" N ILE Y 128 " --> pdb=" O LEU Y 53 " (cutoff:3.500A) removed outlier: 5.072A pdb=" N LEU Y 53 " --> pdb=" O ILE Y 128 " (cutoff:3.500A) removed outlier: 7.325A pdb=" N HIS Y 130 " --> pdb=" O LEU Y 51 " (cutoff:3.500A) removed outlier: 5.632A pdb=" N LEU Y 51 " --> pdb=" O HIS Y 130 " (cutoff:3.500A) removed outlier: 7.000A pdb=" N GLU Y 132 " --> pdb=" O VAL Y 49 " (cutoff:3.500A) removed outlier: 4.742A pdb=" N VAL Y 49 " --> pdb=" O GLU Y 132 " (cutoff:3.500A) removed outlier: 6.732A pdb=" N GLU Y 134 " --> pdb=" O GLY Y 47 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N VAL Y 49 " --> pdb=" O TYR Y 96 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'Y' and resid 25 through 28 Processing sheet with id= 63, first strand: chain 'Z' and resid 8 through 13 removed outlier: 4.001A pdb=" N LEU Z 131 " --> pdb=" O TRP Z 13 " (cutoff:3.500A) removed outlier: 7.025A pdb=" N GLU Z 132 " --> pdb=" O VAL Z 49 " (cutoff:3.500A) removed outlier: 5.005A pdb=" N VAL Z 49 " --> pdb=" O GLU Z 132 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N GLU Z 134 " --> pdb=" O GLY Z 47 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N LEU Z 51 " --> pdb=" O ALA Z 94 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ALA Z 94 " --> pdb=" O LEU Z 51 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'Z' and resid 26 through 28 Processing sheet with id= 65, first strand: chain 'Z' and resid 54 through 55 Processing sheet with id= 66, first strand: chain '0' and resid 8 through 16 removed outlier: 3.693A pdb=" N LEU 0 131 " --> pdb=" O TRP 0 13 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N GLY 0 54 " --> pdb=" O ILE 0 128 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain '0' and resid 8 through 16 removed outlier: 3.693A pdb=" N LEU 0 131 " --> pdb=" O TRP 0 13 " (cutoff:3.500A) removed outlier: 8.011A pdb=" N HIS 0 130 " --> pdb=" O LEU 0 51 " (cutoff:3.500A) removed outlier: 6.081A pdb=" N LEU 0 51 " --> pdb=" O HIS 0 130 " (cutoff:3.500A) removed outlier: 7.131A pdb=" N GLU 0 132 " --> pdb=" O VAL 0 49 " (cutoff:3.500A) removed outlier: 4.964A pdb=" N VAL 0 49 " --> pdb=" O GLU 0 132 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N GLU 0 134 " --> pdb=" O GLY 0 47 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N LEU 0 51 " --> pdb=" O ALA 0 94 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain '0' and resid 25 through 28 Processing sheet with id= 69, first strand: chain '1' and resid 8 through 16 removed outlier: 7.344A pdb=" N ILE 1 128 " --> pdb=" O LEU 1 53 " (cutoff:3.500A) removed outlier: 5.116A pdb=" N LEU 1 53 " --> pdb=" O ILE 1 128 " (cutoff:3.500A) removed outlier: 7.342A pdb=" N HIS 1 130 " --> pdb=" O LEU 1 51 " (cutoff:3.500A) removed outlier: 5.607A pdb=" N LEU 1 51 " --> pdb=" O HIS 1 130 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N GLU 1 132 " --> pdb=" O VAL 1 49 " (cutoff:3.500A) removed outlier: 4.833A pdb=" N VAL 1 49 " --> pdb=" O GLU 1 132 " (cutoff:3.500A) removed outlier: 6.660A pdb=" N GLU 1 134 " --> pdb=" O GLY 1 47 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LEU 1 51 " --> pdb=" O ALA 1 94 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain '1' and resid 26 through 28 Processing sheet with id= 71, first strand: chain '2' and resid 8 through 15 removed outlier: 7.552A pdb=" N ILE 2 128 " --> pdb=" O LEU 2 53 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N LEU 2 53 " --> pdb=" O ILE 2 128 " (cutoff:3.500A) removed outlier: 7.741A pdb=" N HIS 2 130 " --> pdb=" O LEU 2 51 " (cutoff:3.500A) removed outlier: 5.973A pdb=" N LEU 2 51 " --> pdb=" O HIS 2 130 " (cutoff:3.500A) removed outlier: 7.059A pdb=" N GLU 2 132 " --> pdb=" O VAL 2 49 " (cutoff:3.500A) removed outlier: 4.830A pdb=" N VAL 2 49 " --> pdb=" O GLU 2 132 " (cutoff:3.500A) removed outlier: 6.795A pdb=" N GLU 2 134 " --> pdb=" O GLY 2 47 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain '2' and resid 25 through 28 Processing sheet with id= 73, first strand: chain '3' and resid 8 through 13 removed outlier: 3.548A pdb=" N LEU 3 131 " --> pdb=" O TRP 3 13 " (cutoff:3.500A) removed outlier: 7.058A pdb=" N GLU 3 132 " --> pdb=" O VAL 3 49 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N VAL 3 49 " --> pdb=" O GLU 3 132 " (cutoff:3.500A) removed outlier: 6.765A pdb=" N GLU 3 134 " --> pdb=" O GLY 3 47 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain '3' and resid 25 through 28 Processing sheet with id= 75, first strand: chain '3' and resid 54 through 55 removed outlier: 3.533A pdb=" N GLY 3 54 " --> pdb=" O ILE 3 128 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain '4' and resid 8 through 16 removed outlier: 7.262A pdb=" N ILE 4 128 " --> pdb=" O LEU 4 53 " (cutoff:3.500A) removed outlier: 5.072A pdb=" N LEU 4 53 " --> pdb=" O ILE 4 128 " (cutoff:3.500A) removed outlier: 7.325A pdb=" N HIS 4 130 " --> pdb=" O LEU 4 51 " (cutoff:3.500A) removed outlier: 5.632A pdb=" N LEU 4 51 " --> pdb=" O HIS 4 130 " (cutoff:3.500A) removed outlier: 7.000A pdb=" N GLU 4 132 " --> pdb=" O VAL 4 49 " (cutoff:3.500A) removed outlier: 4.743A pdb=" N VAL 4 49 " --> pdb=" O GLU 4 132 " (cutoff:3.500A) removed outlier: 6.732A pdb=" N GLU 4 134 " --> pdb=" O GLY 4 47 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N VAL 4 49 " --> pdb=" O TYR 4 96 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain '4' and resid 25 through 28 Processing sheet with id= 78, first strand: chain '5' and resid 8 through 13 removed outlier: 4.000A pdb=" N LEU 5 131 " --> pdb=" O TRP 5 13 " (cutoff:3.500A) removed outlier: 7.024A pdb=" N GLU 5 132 " --> pdb=" O VAL 5 49 " (cutoff:3.500A) removed outlier: 5.005A pdb=" N VAL 5 49 " --> pdb=" O GLU 5 132 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N GLU 5 134 " --> pdb=" O GLY 5 47 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N LEU 5 51 " --> pdb=" O ALA 5 94 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ALA 5 94 " --> pdb=" O LEU 5 51 " (cutoff:3.500A) Processing sheet with id= 79, first strand: chain '5' and resid 26 through 28 Processing sheet with id= 80, first strand: chain '5' and resid 54 through 55 Processing sheet with id= 81, first strand: chain '6' and resid 8 through 16 removed outlier: 3.693A pdb=" N LEU 6 131 " --> pdb=" O TRP 6 13 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N GLY 6 54 " --> pdb=" O ILE 6 128 " (cutoff:3.500A) Processing sheet with id= 82, first strand: chain '6' and resid 8 through 16 removed outlier: 3.693A pdb=" N LEU 6 131 " --> pdb=" O TRP 6 13 " (cutoff:3.500A) removed outlier: 8.012A pdb=" N HIS 6 130 " --> pdb=" O LEU 6 51 " (cutoff:3.500A) removed outlier: 6.081A pdb=" N LEU 6 51 " --> pdb=" O HIS 6 130 " (cutoff:3.500A) removed outlier: 7.131A pdb=" N GLU 6 132 " --> pdb=" O VAL 6 49 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N VAL 6 49 " --> pdb=" O GLU 6 132 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N GLU 6 134 " --> pdb=" O GLY 6 47 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N LEU 6 51 " --> pdb=" O ALA 6 94 " (cutoff:3.500A) Processing sheet with id= 83, first strand: chain '6' and resid 25 through 28 Processing sheet with id= 84, first strand: chain '7' and resid 8 through 16 removed outlier: 7.344A pdb=" N ILE 7 128 " --> pdb=" O LEU 7 53 " (cutoff:3.500A) removed outlier: 5.117A pdb=" N LEU 7 53 " --> pdb=" O ILE 7 128 " (cutoff:3.500A) removed outlier: 7.343A pdb=" N HIS 7 130 " --> pdb=" O LEU 7 51 " (cutoff:3.500A) removed outlier: 5.607A pdb=" N LEU 7 51 " --> pdb=" O HIS 7 130 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N GLU 7 132 " --> pdb=" O VAL 7 49 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N VAL 7 49 " --> pdb=" O GLU 7 132 " (cutoff:3.500A) removed outlier: 6.660A pdb=" N GLU 7 134 " --> pdb=" O GLY 7 47 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LEU 7 51 " --> pdb=" O ALA 7 94 " (cutoff:3.500A) Processing sheet with id= 85, first strand: chain '7' and resid 26 through 28 Processing sheet with id= 86, first strand: chain '8' and resid 8 through 15 removed outlier: 7.553A pdb=" N ILE 8 128 " --> pdb=" O LEU 8 53 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N LEU 8 53 " --> pdb=" O ILE 8 128 " (cutoff:3.500A) removed outlier: 7.741A pdb=" N HIS 8 130 " --> pdb=" O LEU 8 51 " (cutoff:3.500A) removed outlier: 5.973A pdb=" N LEU 8 51 " --> pdb=" O HIS 8 130 " (cutoff:3.500A) removed outlier: 7.059A pdb=" N GLU 8 132 " --> pdb=" O VAL 8 49 " (cutoff:3.500A) removed outlier: 4.830A pdb=" N VAL 8 49 " --> pdb=" O GLU 8 132 " (cutoff:3.500A) removed outlier: 6.795A pdb=" N GLU 8 134 " --> pdb=" O GLY 8 47 " (cutoff:3.500A) Processing sheet with id= 87, first strand: chain '8' and resid 25 through 28 Processing sheet with id= 88, first strand: chain '9' and resid 8 through 13 removed outlier: 3.547A pdb=" N LEU 9 131 " --> pdb=" O TRP 9 13 " (cutoff:3.500A) removed outlier: 7.059A pdb=" N GLU 9 132 " --> pdb=" O VAL 9 49 " (cutoff:3.500A) removed outlier: 4.907A pdb=" N VAL 9 49 " --> pdb=" O GLU 9 132 " (cutoff:3.500A) removed outlier: 6.765A pdb=" N GLU 9 134 " --> pdb=" O GLY 9 47 " (cutoff:3.500A) Processing sheet with id= 89, first strand: chain '9' and resid 25 through 28 Processing sheet with id= 90, first strand: chain '9' and resid 54 through 55 removed outlier: 3.534A pdb=" N GLY 9 54 " --> pdb=" O ILE 9 128 " (cutoff:3.500A) Processing sheet with id= 91, first strand: chain 'a' and resid 8 through 16 removed outlier: 7.262A pdb=" N ILE a 128 " --> pdb=" O LEU a 53 " (cutoff:3.500A) removed outlier: 5.072A pdb=" N LEU a 53 " --> pdb=" O ILE a 128 " (cutoff:3.500A) removed outlier: 7.324A pdb=" N HIS a 130 " --> pdb=" O LEU a 51 " (cutoff:3.500A) removed outlier: 5.632A pdb=" N LEU a 51 " --> pdb=" O HIS a 130 " (cutoff:3.500A) removed outlier: 7.001A pdb=" N GLU a 132 " --> pdb=" O VAL a 49 " (cutoff:3.500A) removed outlier: 4.743A pdb=" N VAL a 49 " --> pdb=" O GLU a 132 " (cutoff:3.500A) removed outlier: 6.732A pdb=" N GLU a 134 " --> pdb=" O GLY a 47 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N VAL a 49 " --> pdb=" O TYR a 96 " (cutoff:3.500A) Processing sheet with id= 92, first strand: chain 'a' and resid 25 through 28 Processing sheet with id= 93, first strand: chain 'b' and resid 8 through 13 removed outlier: 4.000A pdb=" N LEU b 131 " --> pdb=" O TRP b 13 " (cutoff:3.500A) removed outlier: 7.025A pdb=" N GLU b 132 " --> pdb=" O VAL b 49 " (cutoff:3.500A) removed outlier: 5.004A pdb=" N VAL b 49 " --> pdb=" O GLU b 132 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N GLU b 134 " --> pdb=" O GLY b 47 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N LEU b 51 " --> pdb=" O ALA b 94 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ALA b 94 " --> pdb=" O LEU b 51 " (cutoff:3.500A) Processing sheet with id= 94, first strand: chain 'b' and resid 26 through 28 Processing sheet with id= 95, first strand: chain 'b' and resid 54 through 55 Processing sheet with id= 96, first strand: chain 'c' and resid 8 through 16 removed outlier: 3.694A pdb=" N LEU c 131 " --> pdb=" O TRP c 13 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N GLY c 54 " --> pdb=" O ILE c 128 " (cutoff:3.500A) Processing sheet with id= 97, first strand: chain 'c' and resid 8 through 16 removed outlier: 3.694A pdb=" N LEU c 131 " --> pdb=" O TRP c 13 " (cutoff:3.500A) removed outlier: 8.012A pdb=" N HIS c 130 " --> pdb=" O LEU c 51 " (cutoff:3.500A) removed outlier: 6.081A pdb=" N LEU c 51 " --> pdb=" O HIS c 130 " (cutoff:3.500A) removed outlier: 7.131A pdb=" N GLU c 132 " --> pdb=" O VAL c 49 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N VAL c 49 " --> pdb=" O GLU c 132 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N GLU c 134 " --> pdb=" O GLY c 47 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N LEU c 51 " --> pdb=" O ALA c 94 " (cutoff:3.500A) Processing sheet with id= 98, first strand: chain 'c' and resid 25 through 28 Processing sheet with id= 99, first strand: chain 'd' and resid 8 through 16 removed outlier: 7.343A pdb=" N ILE d 128 " --> pdb=" O LEU d 53 " (cutoff:3.500A) removed outlier: 5.116A pdb=" N LEU d 53 " --> pdb=" O ILE d 128 " (cutoff:3.500A) removed outlier: 7.342A pdb=" N HIS d 130 " --> pdb=" O LEU d 51 " (cutoff:3.500A) removed outlier: 5.607A pdb=" N LEU d 51 " --> pdb=" O HIS d 130 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N GLU d 132 " --> pdb=" O VAL d 49 " (cutoff:3.500A) removed outlier: 4.833A pdb=" N VAL d 49 " --> pdb=" O GLU d 132 " (cutoff:3.500A) removed outlier: 6.661A pdb=" N GLU d 134 " --> pdb=" O GLY d 47 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LEU d 51 " --> pdb=" O ALA d 94 " (cutoff:3.500A) Processing sheet with id=100, first strand: chain 'd' and resid 26 through 28 Processing sheet with id=101, first strand: chain 'e' and resid 8 through 15 removed outlier: 7.552A pdb=" N ILE e 128 " --> pdb=" O LEU e 53 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N LEU e 53 " --> pdb=" O ILE e 128 " (cutoff:3.500A) removed outlier: 7.741A pdb=" N HIS e 130 " --> pdb=" O LEU e 51 " (cutoff:3.500A) removed outlier: 5.973A pdb=" N LEU e 51 " --> pdb=" O HIS e 130 " (cutoff:3.500A) removed outlier: 7.059A pdb=" N GLU e 132 " --> pdb=" O VAL e 49 " (cutoff:3.500A) removed outlier: 4.829A pdb=" N VAL e 49 " --> pdb=" O GLU e 132 " (cutoff:3.500A) removed outlier: 6.795A pdb=" N GLU e 134 " --> pdb=" O GLY e 47 " (cutoff:3.500A) Processing sheet with id=102, first strand: chain 'e' and resid 25 through 28 Processing sheet with id=103, first strand: chain 'f' and resid 8 through 13 removed outlier: 3.548A pdb=" N LEU f 131 " --> pdb=" O TRP f 13 " (cutoff:3.500A) removed outlier: 7.058A pdb=" N GLU f 132 " --> pdb=" O VAL f 49 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N VAL f 49 " --> pdb=" O GLU f 132 " (cutoff:3.500A) removed outlier: 6.765A pdb=" N GLU f 134 " --> pdb=" O GLY f 47 " (cutoff:3.500A) Processing sheet with id=104, first strand: chain 'f' and resid 25 through 28 Processing sheet with id=105, first strand: chain 'f' and resid 54 through 55 removed outlier: 3.534A pdb=" N GLY f 54 " --> pdb=" O ILE f 128 " (cutoff:3.500A) Processing sheet with id=106, first strand: chain 'g' and resid 8 through 16 removed outlier: 7.262A pdb=" N ILE g 128 " --> pdb=" O LEU g 53 " (cutoff:3.500A) removed outlier: 5.073A pdb=" N LEU g 53 " --> pdb=" O ILE g 128 " (cutoff:3.500A) removed outlier: 7.325A pdb=" N HIS g 130 " --> pdb=" O LEU g 51 " (cutoff:3.500A) removed outlier: 5.632A pdb=" N LEU g 51 " --> pdb=" O HIS g 130 " (cutoff:3.500A) removed outlier: 7.001A pdb=" N GLU g 132 " --> pdb=" O VAL g 49 " (cutoff:3.500A) removed outlier: 4.743A pdb=" N VAL g 49 " --> pdb=" O GLU g 132 " (cutoff:3.500A) removed outlier: 6.731A pdb=" N GLU g 134 " --> pdb=" O GLY g 47 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N VAL g 49 " --> pdb=" O TYR g 96 " (cutoff:3.500A) Processing sheet with id=107, first strand: chain 'g' and resid 25 through 28 Processing sheet with id=108, first strand: chain 'h' and resid 8 through 13 removed outlier: 4.000A pdb=" N LEU h 131 " --> pdb=" O TRP h 13 " (cutoff:3.500A) removed outlier: 7.024A pdb=" N GLU h 132 " --> pdb=" O VAL h 49 " (cutoff:3.500A) removed outlier: 5.005A pdb=" N VAL h 49 " --> pdb=" O GLU h 132 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N GLU h 134 " --> pdb=" O GLY h 47 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N LEU h 51 " --> pdb=" O ALA h 94 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ALA h 94 " --> pdb=" O LEU h 51 " (cutoff:3.500A) Processing sheet with id=109, first strand: chain 'h' and resid 26 through 28 Processing sheet with id=110, first strand: chain 'h' and resid 54 through 55 Processing sheet with id=111, first strand: chain 'i' and resid 8 through 16 removed outlier: 3.694A pdb=" N LEU i 131 " --> pdb=" O TRP i 13 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N GLY i 54 " --> pdb=" O ILE i 128 " (cutoff:3.500A) Processing sheet with id=112, first strand: chain 'i' and resid 8 through 16 removed outlier: 3.694A pdb=" N LEU i 131 " --> pdb=" O TRP i 13 " (cutoff:3.500A) removed outlier: 8.012A pdb=" N HIS i 130 " --> pdb=" O LEU i 51 " (cutoff:3.500A) removed outlier: 6.082A pdb=" N LEU i 51 " --> pdb=" O HIS i 130 " (cutoff:3.500A) removed outlier: 7.131A pdb=" N GLU i 132 " --> pdb=" O VAL i 49 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N VAL i 49 " --> pdb=" O GLU i 132 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N GLU i 134 " --> pdb=" O GLY i 47 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N LEU i 51 " --> pdb=" O ALA i 94 " (cutoff:3.500A) Processing sheet with id=113, first strand: chain 'i' and resid 25 through 28 Processing sheet with id=114, first strand: chain 'j' and resid 8 through 16 removed outlier: 7.344A pdb=" N ILE j 128 " --> pdb=" O LEU j 53 " (cutoff:3.500A) removed outlier: 5.117A pdb=" N LEU j 53 " --> pdb=" O ILE j 128 " (cutoff:3.500A) removed outlier: 7.342A pdb=" N HIS j 130 " --> pdb=" O LEU j 51 " (cutoff:3.500A) removed outlier: 5.606A pdb=" N LEU j 51 " --> pdb=" O HIS j 130 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N GLU j 132 " --> pdb=" O VAL j 49 " (cutoff:3.500A) removed outlier: 4.832A pdb=" N VAL j 49 " --> pdb=" O GLU j 132 " (cutoff:3.500A) removed outlier: 6.660A pdb=" N GLU j 134 " --> pdb=" O GLY j 47 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LEU j 51 " --> pdb=" O ALA j 94 " (cutoff:3.500A) Processing sheet with id=115, first strand: chain 'j' and resid 26 through 28 Processing sheet with id=116, first strand: chain 'k' and resid 8 through 15 removed outlier: 7.553A pdb=" N ILE k 128 " --> pdb=" O LEU k 53 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N LEU k 53 " --> pdb=" O ILE k 128 " (cutoff:3.500A) removed outlier: 7.741A pdb=" N HIS k 130 " --> pdb=" O LEU k 51 " (cutoff:3.500A) removed outlier: 5.973A pdb=" N LEU k 51 " --> pdb=" O HIS k 130 " (cutoff:3.500A) removed outlier: 7.059A pdb=" N GLU k 132 " --> pdb=" O VAL k 49 " (cutoff:3.500A) removed outlier: 4.830A pdb=" N VAL k 49 " --> pdb=" O GLU k 132 " (cutoff:3.500A) removed outlier: 6.794A pdb=" N GLU k 134 " --> pdb=" O GLY k 47 " (cutoff:3.500A) Processing sheet with id=117, first strand: chain 'k' and resid 25 through 28 Processing sheet with id=118, first strand: chain 'l' and resid 8 through 13 removed outlier: 3.548A pdb=" N LEU l 131 " --> pdb=" O TRP l 13 " (cutoff:3.500A) removed outlier: 7.058A pdb=" N GLU l 132 " --> pdb=" O VAL l 49 " (cutoff:3.500A) removed outlier: 4.907A pdb=" N VAL l 49 " --> pdb=" O GLU l 132 " (cutoff:3.500A) removed outlier: 6.765A pdb=" N GLU l 134 " --> pdb=" O GLY l 47 " (cutoff:3.500A) Processing sheet with id=119, first strand: chain 'l' and resid 25 through 28 Processing sheet with id=120, first strand: chain 'l' and resid 54 through 55 removed outlier: 3.534A pdb=" N GLY l 54 " --> pdb=" O ILE l 128 " (cutoff:3.500A) Processing sheet with id=121, first strand: chain 'm' and resid 8 through 16 removed outlier: 7.262A pdb=" N ILE m 128 " --> pdb=" O LEU m 53 " (cutoff:3.500A) removed outlier: 5.071A pdb=" N LEU m 53 " --> pdb=" O ILE m 128 " (cutoff:3.500A) removed outlier: 7.325A pdb=" N HIS m 130 " --> pdb=" O LEU m 51 " (cutoff:3.500A) removed outlier: 5.632A pdb=" N LEU m 51 " --> pdb=" O HIS m 130 " (cutoff:3.500A) removed outlier: 7.001A pdb=" N GLU m 132 " --> pdb=" O VAL m 49 " (cutoff:3.500A) removed outlier: 4.743A pdb=" N VAL m 49 " --> pdb=" O GLU m 132 " (cutoff:3.500A) removed outlier: 6.732A pdb=" N GLU m 134 " --> pdb=" O GLY m 47 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N VAL m 49 " --> pdb=" O TYR m 96 " (cutoff:3.500A) Processing sheet with id=122, first strand: chain 'm' and resid 25 through 28 Processing sheet with id=123, first strand: chain 'n' and resid 8 through 13 removed outlier: 4.000A pdb=" N LEU n 131 " --> pdb=" O TRP n 13 " (cutoff:3.500A) removed outlier: 7.025A pdb=" N GLU n 132 " --> pdb=" O VAL n 49 " (cutoff:3.500A) removed outlier: 5.005A pdb=" N VAL n 49 " --> pdb=" O GLU n 132 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N GLU n 134 " --> pdb=" O GLY n 47 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N LEU n 51 " --> pdb=" O ALA n 94 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ALA n 94 " --> pdb=" O LEU n 51 " (cutoff:3.500A) Processing sheet with id=124, first strand: chain 'n' and resid 26 through 28 Processing sheet with id=125, first strand: chain 'n' and resid 54 through 55 Processing sheet with id=126, first strand: chain 'o' and resid 8 through 16 removed outlier: 3.693A pdb=" N LEU o 131 " --> pdb=" O TRP o 13 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N GLY o 54 " --> pdb=" O ILE o 128 " (cutoff:3.500A) Processing sheet with id=127, first strand: chain 'o' and resid 8 through 16 removed outlier: 3.693A pdb=" N LEU o 131 " --> pdb=" O TRP o 13 " (cutoff:3.500A) removed outlier: 8.012A pdb=" N HIS o 130 " --> pdb=" O LEU o 51 " (cutoff:3.500A) removed outlier: 6.081A pdb=" N LEU o 51 " --> pdb=" O HIS o 130 " (cutoff:3.500A) removed outlier: 7.131A pdb=" N GLU o 132 " --> pdb=" O VAL o 49 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N VAL o 49 " --> pdb=" O GLU o 132 " (cutoff:3.500A) removed outlier: 6.797A pdb=" N GLU o 134 " --> pdb=" O GLY o 47 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N LEU o 51 " --> pdb=" O ALA o 94 " (cutoff:3.500A) Processing sheet with id=128, first strand: chain 'o' and resid 25 through 28 Processing sheet with id=129, first strand: chain 'p' and resid 8 through 16 removed outlier: 7.343A pdb=" N ILE p 128 " --> pdb=" O LEU p 53 " (cutoff:3.500A) removed outlier: 5.117A pdb=" N LEU p 53 " --> pdb=" O ILE p 128 " (cutoff:3.500A) removed outlier: 7.342A pdb=" N HIS p 130 " --> pdb=" O LEU p 51 " (cutoff:3.500A) removed outlier: 5.606A pdb=" N LEU p 51 " --> pdb=" O HIS p 130 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N GLU p 132 " --> pdb=" O VAL p 49 " (cutoff:3.500A) removed outlier: 4.833A pdb=" N VAL p 49 " --> pdb=" O GLU p 132 " (cutoff:3.500A) removed outlier: 6.660A pdb=" N GLU p 134 " --> pdb=" O GLY p 47 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LEU p 51 " --> pdb=" O ALA p 94 " (cutoff:3.500A) Processing sheet with id=130, first strand: chain 'p' and resid 26 through 28 Processing sheet with id=131, first strand: chain 'q' and resid 8 through 15 removed outlier: 7.553A pdb=" N ILE q 128 " --> pdb=" O LEU q 53 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N LEU q 53 " --> pdb=" O ILE q 128 " (cutoff:3.500A) removed outlier: 7.741A pdb=" N HIS q 130 " --> pdb=" O LEU q 51 " (cutoff:3.500A) removed outlier: 5.974A pdb=" N LEU q 51 " --> pdb=" O HIS q 130 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N GLU q 132 " --> pdb=" O VAL q 49 " (cutoff:3.500A) removed outlier: 4.830A pdb=" N VAL q 49 " --> pdb=" O GLU q 132 " (cutoff:3.500A) removed outlier: 6.794A pdb=" N GLU q 134 " --> pdb=" O GLY q 47 " (cutoff:3.500A) Processing sheet with id=132, first strand: chain 'q' and resid 25 through 28 Processing sheet with id=133, first strand: chain 'r' and resid 8 through 13 removed outlier: 3.547A pdb=" N LEU r 131 " --> pdb=" O TRP r 13 " (cutoff:3.500A) removed outlier: 7.058A pdb=" N GLU r 132 " --> pdb=" O VAL r 49 " (cutoff:3.500A) removed outlier: 4.907A pdb=" N VAL r 49 " --> pdb=" O GLU r 132 " (cutoff:3.500A) removed outlier: 6.765A pdb=" N GLU r 134 " --> pdb=" O GLY r 47 " (cutoff:3.500A) Processing sheet with id=134, first strand: chain 'r' and resid 25 through 28 Processing sheet with id=135, first strand: chain 'r' and resid 54 through 55 removed outlier: 3.534A pdb=" N GLY r 54 " --> pdb=" O ILE r 128 " (cutoff:3.500A) Processing sheet with id=136, first strand: chain 's' and resid 8 through 16 removed outlier: 7.262A pdb=" N ILE s 128 " --> pdb=" O LEU s 53 " (cutoff:3.500A) removed outlier: 5.072A pdb=" N LEU s 53 " --> pdb=" O ILE s 128 " (cutoff:3.500A) removed outlier: 7.325A pdb=" N HIS s 130 " --> pdb=" O LEU s 51 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N LEU s 51 " --> pdb=" O HIS s 130 " (cutoff:3.500A) removed outlier: 7.001A pdb=" N GLU s 132 " --> pdb=" O VAL s 49 " (cutoff:3.500A) removed outlier: 4.743A pdb=" N VAL s 49 " --> pdb=" O GLU s 132 " (cutoff:3.500A) removed outlier: 6.733A pdb=" N GLU s 134 " --> pdb=" O GLY s 47 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N VAL s 49 " --> pdb=" O TYR s 96 " (cutoff:3.500A) Processing sheet with id=137, first strand: chain 's' and resid 25 through 28 Processing sheet with id=138, first strand: chain 't' and resid 8 through 13 removed outlier: 4.001A pdb=" N LEU t 131 " --> pdb=" O TRP t 13 " (cutoff:3.500A) removed outlier: 7.024A pdb=" N GLU t 132 " --> pdb=" O VAL t 49 " (cutoff:3.500A) removed outlier: 5.005A pdb=" N VAL t 49 " --> pdb=" O GLU t 132 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N GLU t 134 " --> pdb=" O GLY t 47 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N LEU t 51 " --> pdb=" O ALA t 94 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ALA t 94 " --> pdb=" O LEU t 51 " (cutoff:3.500A) Processing sheet with id=139, first strand: chain 't' and resid 26 through 28 Processing sheet with id=140, first strand: chain 't' and resid 54 through 55 Processing sheet with id=141, first strand: chain 'u' and resid 8 through 16 removed outlier: 3.694A pdb=" N LEU u 131 " --> pdb=" O TRP u 13 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N GLY u 54 " --> pdb=" O ILE u 128 " (cutoff:3.500A) Processing sheet with id=142, first strand: chain 'u' and resid 8 through 16 removed outlier: 3.694A pdb=" N LEU u 131 " --> pdb=" O TRP u 13 " (cutoff:3.500A) removed outlier: 8.012A pdb=" N HIS u 130 " --> pdb=" O LEU u 51 " (cutoff:3.500A) removed outlier: 6.081A pdb=" N LEU u 51 " --> pdb=" O HIS u 130 " (cutoff:3.500A) removed outlier: 7.130A pdb=" N GLU u 132 " --> pdb=" O VAL u 49 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N VAL u 49 " --> pdb=" O GLU u 132 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N GLU u 134 " --> pdb=" O GLY u 47 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N LEU u 51 " --> pdb=" O ALA u 94 " (cutoff:3.500A) Processing sheet with id=143, first strand: chain 'u' and resid 25 through 28 Processing sheet with id=144, first strand: chain 'v' and resid 8 through 16 removed outlier: 7.344A pdb=" N ILE v 128 " --> pdb=" O LEU v 53 " (cutoff:3.500A) removed outlier: 5.117A pdb=" N LEU v 53 " --> pdb=" O ILE v 128 " (cutoff:3.500A) removed outlier: 7.342A pdb=" N HIS v 130 " --> pdb=" O LEU v 51 " (cutoff:3.500A) removed outlier: 5.607A pdb=" N LEU v 51 " --> pdb=" O HIS v 130 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N GLU v 132 " --> pdb=" O VAL v 49 " (cutoff:3.500A) removed outlier: 4.833A pdb=" N VAL v 49 " --> pdb=" O GLU v 132 " (cutoff:3.500A) removed outlier: 6.660A pdb=" N GLU v 134 " --> pdb=" O GLY v 47 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LEU v 51 " --> pdb=" O ALA v 94 " (cutoff:3.500A) Processing sheet with id=145, first strand: chain 'v' and resid 26 through 28 Processing sheet with id=146, first strand: chain 'w' and resid 8 through 15 removed outlier: 7.552A pdb=" N ILE w 128 " --> pdb=" O LEU w 53 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N LEU w 53 " --> pdb=" O ILE w 128 " (cutoff:3.500A) removed outlier: 7.741A pdb=" N HIS w 130 " --> pdb=" O LEU w 51 " (cutoff:3.500A) removed outlier: 5.973A pdb=" N LEU w 51 " --> pdb=" O HIS w 130 " (cutoff:3.500A) removed outlier: 7.059A pdb=" N GLU w 132 " --> pdb=" O VAL w 49 " (cutoff:3.500A) removed outlier: 4.830A pdb=" N VAL w 49 " --> pdb=" O GLU w 132 " (cutoff:3.500A) removed outlier: 6.795A pdb=" N GLU w 134 " --> pdb=" O GLY w 47 " (cutoff:3.500A) Processing sheet with id=147, first strand: chain 'w' and resid 25 through 28 Processing sheet with id=148, first strand: chain 'x' and resid 8 through 13 removed outlier: 3.547A pdb=" N LEU x 131 " --> pdb=" O TRP x 13 " (cutoff:3.500A) removed outlier: 7.058A pdb=" N GLU x 132 " --> pdb=" O VAL x 49 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N VAL x 49 " --> pdb=" O GLU x 132 " (cutoff:3.500A) removed outlier: 6.765A pdb=" N GLU x 134 " --> pdb=" O GLY x 47 " (cutoff:3.500A) Processing sheet with id=149, first strand: chain 'x' and resid 25 through 28 Processing sheet with id=150, first strand: chain 'x' and resid 54 through 55 removed outlier: 3.534A pdb=" N GLY x 54 " --> pdb=" O ILE x 128 " (cutoff:3.500A) Processing sheet with id=151, first strand: chain 'y' and resid 8 through 16 removed outlier: 7.262A pdb=" N ILE y 128 " --> pdb=" O LEU y 53 " (cutoff:3.500A) removed outlier: 5.072A pdb=" N LEU y 53 " --> pdb=" O ILE y 128 " (cutoff:3.500A) removed outlier: 7.324A pdb=" N HIS y 130 " --> pdb=" O LEU y 51 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N LEU y 51 " --> pdb=" O HIS y 130 " (cutoff:3.500A) removed outlier: 7.001A pdb=" N GLU y 132 " --> pdb=" O VAL y 49 " (cutoff:3.500A) removed outlier: 4.742A pdb=" N VAL y 49 " --> pdb=" O GLU y 132 " (cutoff:3.500A) removed outlier: 6.732A pdb=" N GLU y 134 " --> pdb=" O GLY y 47 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N VAL y 49 " --> pdb=" O TYR y 96 " (cutoff:3.500A) Processing sheet with id=152, first strand: chain 'y' and resid 25 through 28 Processing sheet with id=153, first strand: chain 'z' and resid 8 through 13 removed outlier: 4.000A pdb=" N LEU z 131 " --> pdb=" O TRP z 13 " (cutoff:3.500A) removed outlier: 7.025A pdb=" N GLU z 132 " --> pdb=" O VAL z 49 " (cutoff:3.500A) removed outlier: 5.005A pdb=" N VAL z 49 " --> pdb=" O GLU z 132 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N GLU z 134 " --> pdb=" O GLY z 47 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N LEU z 51 " --> pdb=" O ALA z 94 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ALA z 94 " --> pdb=" O LEU z 51 " (cutoff:3.500A) Processing sheet with id=154, first strand: chain 'z' and resid 26 through 28 Processing sheet with id=155, first strand: chain 'z' and resid 54 through 55 Processing sheet with id=156, first strand: chain 'AA' and resid 8 through 16 removed outlier: 3.693A pdb=" N LEUAA 131 " --> pdb=" O TRPAA 13 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N GLYAA 54 " --> pdb=" O ILEAA 128 " (cutoff:3.500A) Processing sheet with id=157, first strand: chain 'AA' and resid 8 through 16 removed outlier: 3.693A pdb=" N LEUAA 131 " --> pdb=" O TRPAA 13 " (cutoff:3.500A) removed outlier: 8.012A pdb=" N HISAA 130 " --> pdb=" O LEUAA 51 " (cutoff:3.500A) removed outlier: 6.081A pdb=" N LEUAA 51 " --> pdb=" O HISAA 130 " (cutoff:3.500A) removed outlier: 7.130A pdb=" N GLUAA 132 " --> pdb=" O VALAA 49 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N VALAA 49 " --> pdb=" O GLUAA 132 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N GLUAA 134 " --> pdb=" O GLYAA 47 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N LEUAA 51 " --> pdb=" O ALAAA 94 " (cutoff:3.500A) Processing sheet with id=158, first strand: chain 'AA' and resid 25 through 28 Processing sheet with id=159, first strand: chain 'AB' and resid 8 through 16 removed outlier: 7.344A pdb=" N ILEAB 128 " --> pdb=" O LEUAB 53 " (cutoff:3.500A) removed outlier: 5.117A pdb=" N LEUAB 53 " --> pdb=" O ILEAB 128 " (cutoff:3.500A) removed outlier: 7.342A pdb=" N HISAB 130 " --> pdb=" O LEUAB 51 " (cutoff:3.500A) removed outlier: 5.607A pdb=" N LEUAB 51 " --> pdb=" O HISAB 130 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N GLUAB 132 " --> pdb=" O VALAB 49 " (cutoff:3.500A) removed outlier: 4.833A pdb=" N VALAB 49 " --> pdb=" O GLUAB 132 " (cutoff:3.500A) removed outlier: 6.660A pdb=" N GLUAB 134 " --> pdb=" O GLYAB 47 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LEUAB 51 " --> pdb=" O ALAAB 94 " (cutoff:3.500A) Processing sheet with id=160, first strand: chain 'AB' and resid 26 through 28 Processing sheet with id=161, first strand: chain 'AC' and resid 8 through 15 removed outlier: 7.551A pdb=" N ILEAC 128 " --> pdb=" O LEUAC 53 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N LEUAC 53 " --> pdb=" O ILEAC 128 " (cutoff:3.500A) removed outlier: 7.742A pdb=" N HISAC 130 " --> pdb=" O LEUAC 51 " (cutoff:3.500A) removed outlier: 5.973A pdb=" N LEUAC 51 " --> pdb=" O HISAC 130 " (cutoff:3.500A) removed outlier: 7.059A pdb=" N GLUAC 132 " --> pdb=" O VALAC 49 " (cutoff:3.500A) removed outlier: 4.830A pdb=" N VALAC 49 " --> pdb=" O GLUAC 132 " (cutoff:3.500A) removed outlier: 6.795A pdb=" N GLUAC 134 " --> pdb=" O GLYAC 47 " (cutoff:3.500A) Processing sheet with id=162, first strand: chain 'AC' and resid 25 through 28 Processing sheet with id=163, first strand: chain 'AD' and resid 8 through 13 removed outlier: 3.547A pdb=" N LEUAD 131 " --> pdb=" O TRPAD 13 " (cutoff:3.500A) removed outlier: 7.059A pdb=" N GLUAD 132 " --> pdb=" O VALAD 49 " (cutoff:3.500A) removed outlier: 4.907A pdb=" N VALAD 49 " --> pdb=" O GLUAD 132 " (cutoff:3.500A) removed outlier: 6.766A pdb=" N GLUAD 134 " --> pdb=" O GLYAD 47 " (cutoff:3.500A) Processing sheet with id=164, first strand: chain 'AD' and resid 25 through 28 Processing sheet with id=165, first strand: chain 'AD' and resid 54 through 55 removed outlier: 3.534A pdb=" N GLYAD 54 " --> pdb=" O ILEAD 128 " (cutoff:3.500A) Processing sheet with id=166, first strand: chain 'AE' and resid 8 through 16 removed outlier: 7.261A pdb=" N ILEAE 128 " --> pdb=" O LEUAE 53 " (cutoff:3.500A) removed outlier: 5.073A pdb=" N LEUAE 53 " --> pdb=" O ILEAE 128 " (cutoff:3.500A) removed outlier: 7.325A pdb=" N HISAE 130 " --> pdb=" O LEUAE 51 " (cutoff:3.500A) removed outlier: 5.632A pdb=" N LEUAE 51 " --> pdb=" O HISAE 130 " (cutoff:3.500A) removed outlier: 7.001A pdb=" N GLUAE 132 " --> pdb=" O VALAE 49 " (cutoff:3.500A) removed outlier: 4.742A pdb=" N VALAE 49 " --> pdb=" O GLUAE 132 " (cutoff:3.500A) removed outlier: 6.732A pdb=" N GLUAE 134 " --> pdb=" O GLYAE 47 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N VALAE 49 " --> pdb=" O TYRAE 96 " (cutoff:3.500A) Processing sheet with id=167, first strand: chain 'AE' and resid 25 through 28 Processing sheet with id=168, first strand: chain 'AF' and resid 8 through 13 removed outlier: 4.000A pdb=" N LEUAF 131 " --> pdb=" O TRPAF 13 " (cutoff:3.500A) removed outlier: 7.025A pdb=" N GLUAF 132 " --> pdb=" O VALAF 49 " (cutoff:3.500A) removed outlier: 5.005A pdb=" N VALAF 49 " --> pdb=" O GLUAF 132 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N GLUAF 134 " --> pdb=" O GLYAF 47 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N LEUAF 51 " --> pdb=" O ALAAF 94 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ALAAF 94 " --> pdb=" O LEUAF 51 " (cutoff:3.500A) Processing sheet with id=169, first strand: chain 'AF' and resid 26 through 28 Processing sheet with id=170, first strand: chain 'AF' and resid 54 through 55 Processing sheet with id=171, first strand: chain 'AG' and resid 8 through 16 removed outlier: 3.694A pdb=" N LEUAG 131 " --> pdb=" O TRPAG 13 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N GLYAG 54 " --> pdb=" O ILEAG 128 " (cutoff:3.500A) Processing sheet with id=172, first strand: chain 'AG' and resid 8 through 16 removed outlier: 3.694A pdb=" N LEUAG 131 " --> pdb=" O TRPAG 13 " (cutoff:3.500A) removed outlier: 8.012A pdb=" N HISAG 130 " --> pdb=" O LEUAG 51 " (cutoff:3.500A) removed outlier: 6.082A pdb=" N LEUAG 51 " --> pdb=" O HISAG 130 " (cutoff:3.500A) removed outlier: 7.130A pdb=" N GLUAG 132 " --> pdb=" O VALAG 49 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N VALAG 49 " --> pdb=" O GLUAG 132 " (cutoff:3.500A) removed outlier: 6.797A pdb=" N GLUAG 134 " --> pdb=" O GLYAG 47 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N LEUAG 51 " --> pdb=" O ALAAG 94 " (cutoff:3.500A) Processing sheet with id=173, first strand: chain 'AG' and resid 25 through 28 Processing sheet with id=174, first strand: chain 'AH' and resid 8 through 16 removed outlier: 7.344A pdb=" N ILEAH 128 " --> pdb=" O LEUAH 53 " (cutoff:3.500A) removed outlier: 5.116A pdb=" N LEUAH 53 " --> pdb=" O ILEAH 128 " (cutoff:3.500A) removed outlier: 7.342A pdb=" N HISAH 130 " --> pdb=" O LEUAH 51 " (cutoff:3.500A) removed outlier: 5.607A pdb=" N LEUAH 51 " --> pdb=" O HISAH 130 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N GLUAH 132 " --> pdb=" O VALAH 49 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N VALAH 49 " --> pdb=" O GLUAH 132 " (cutoff:3.500A) removed outlier: 6.660A pdb=" N GLUAH 134 " --> pdb=" O GLYAH 47 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LEUAH 51 " --> pdb=" O ALAAH 94 " (cutoff:3.500A) Processing sheet with id=175, first strand: chain 'AH' and resid 26 through 28 Processing sheet with id=176, first strand: chain 'AI' and resid 8 through 15 removed outlier: 7.552A pdb=" N ILEAI 128 " --> pdb=" O LEUAI 53 " (cutoff:3.500A) removed outlier: 5.433A pdb=" N LEUAI 53 " --> pdb=" O ILEAI 128 " (cutoff:3.500A) removed outlier: 7.741A pdb=" N HISAI 130 " --> pdb=" O LEUAI 51 " (cutoff:3.500A) removed outlier: 5.973A pdb=" N LEUAI 51 " --> pdb=" O HISAI 130 " (cutoff:3.500A) removed outlier: 7.059A pdb=" N GLUAI 132 " --> pdb=" O VALAI 49 " (cutoff:3.500A) removed outlier: 4.829A pdb=" N VALAI 49 " --> pdb=" O GLUAI 132 " (cutoff:3.500A) removed outlier: 6.795A pdb=" N GLUAI 134 " --> pdb=" O GLYAI 47 " (cutoff:3.500A) Processing sheet with id=177, first strand: chain 'AI' and resid 25 through 28 Processing sheet with id=178, first strand: chain 'AJ' and resid 8 through 13 removed outlier: 3.548A pdb=" N LEUAJ 131 " --> pdb=" O TRPAJ 13 " (cutoff:3.500A) removed outlier: 7.058A pdb=" N GLUAJ 132 " --> pdb=" O VALAJ 49 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N VALAJ 49 " --> pdb=" O GLUAJ 132 " (cutoff:3.500A) removed outlier: 6.765A pdb=" N GLUAJ 134 " --> pdb=" O GLYAJ 47 " (cutoff:3.500A) Processing sheet with id=179, first strand: chain 'AJ' and resid 25 through 28 Processing sheet with id=180, first strand: chain 'AJ' and resid 54 through 55 removed outlier: 3.534A pdb=" N GLYAJ 54 " --> pdb=" O ILEAJ 128 " (cutoff:3.500A) Processing sheet with id=181, first strand: chain 'AK' and resid 8 through 16 removed outlier: 7.262A pdb=" N ILEAK 128 " --> pdb=" O LEUAK 53 " (cutoff:3.500A) removed outlier: 5.072A pdb=" N LEUAK 53 " --> pdb=" O ILEAK 128 " (cutoff:3.500A) removed outlier: 7.325A pdb=" N HISAK 130 " --> pdb=" O LEUAK 51 " (cutoff:3.500A) removed outlier: 5.632A pdb=" N LEUAK 51 " --> pdb=" O HISAK 130 " (cutoff:3.500A) removed outlier: 7.002A pdb=" N GLUAK 132 " --> pdb=" O VALAK 49 " (cutoff:3.500A) removed outlier: 4.742A pdb=" N VALAK 49 " --> pdb=" O GLUAK 132 " (cutoff:3.500A) removed outlier: 6.732A pdb=" N GLUAK 134 " --> pdb=" O GLYAK 47 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N VALAK 49 " --> pdb=" O TYRAK 96 " (cutoff:3.500A) Processing sheet with id=182, first strand: chain 'AK' and resid 25 through 28 Processing sheet with id=183, first strand: chain 'AL' and resid 8 through 13 removed outlier: 4.000A pdb=" N LEUAL 131 " --> pdb=" O TRPAL 13 " (cutoff:3.500A) removed outlier: 7.024A pdb=" N GLUAL 132 " --> pdb=" O VALAL 49 " (cutoff:3.500A) removed outlier: 5.005A pdb=" N VALAL 49 " --> pdb=" O GLUAL 132 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N GLUAL 134 " --> pdb=" O GLYAL 47 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N LEUAL 51 " --> pdb=" O ALAAL 94 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ALAAL 94 " --> pdb=" O LEUAL 51 " (cutoff:3.500A) Processing sheet with id=184, first strand: chain 'AL' and resid 26 through 28 Processing sheet with id=185, first strand: chain 'AL' and resid 54 through 55 Processing sheet with id=186, first strand: chain 'AM' and resid 8 through 16 removed outlier: 3.694A pdb=" N LEUAM 131 " --> pdb=" O TRPAM 13 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N GLYAM 54 " --> pdb=" O ILEAM 128 " (cutoff:3.500A) Processing sheet with id=187, first strand: chain 'AM' and resid 8 through 16 removed outlier: 3.694A pdb=" N LEUAM 131 " --> pdb=" O TRPAM 13 " (cutoff:3.500A) removed outlier: 8.011A pdb=" N HISAM 130 " --> pdb=" O LEUAM 51 " (cutoff:3.500A) removed outlier: 6.081A pdb=" N LEUAM 51 " --> pdb=" O HISAM 130 " (cutoff:3.500A) removed outlier: 7.130A pdb=" N GLUAM 132 " --> pdb=" O VALAM 49 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N VALAM 49 " --> pdb=" O GLUAM 132 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N GLUAM 134 " --> pdb=" O GLYAM 47 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N LEUAM 51 " --> pdb=" O ALAAM 94 " (cutoff:3.500A) Processing sheet with id=188, first strand: chain 'AM' and resid 25 through 28 Processing sheet with id=189, first strand: chain 'AN' and resid 8 through 16 removed outlier: 7.344A pdb=" N ILEAN 128 " --> pdb=" O LEUAN 53 " (cutoff:3.500A) removed outlier: 5.116A pdb=" N LEUAN 53 " --> pdb=" O ILEAN 128 " (cutoff:3.500A) removed outlier: 7.342A pdb=" N HISAN 130 " --> pdb=" O LEUAN 51 " (cutoff:3.500A) removed outlier: 5.607A pdb=" N LEUAN 51 " --> pdb=" O HISAN 130 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N GLUAN 132 " --> pdb=" O VALAN 49 " (cutoff:3.500A) removed outlier: 4.833A pdb=" N VALAN 49 " --> pdb=" O GLUAN 132 " (cutoff:3.500A) removed outlier: 6.660A pdb=" N GLUAN 134 " --> pdb=" O GLYAN 47 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LEUAN 51 " --> pdb=" O ALAAN 94 " (cutoff:3.500A) Processing sheet with id=190, first strand: chain 'AN' and resid 26 through 28 Processing sheet with id=191, first strand: chain 'AO' and resid 8 through 15 removed outlier: 7.552A pdb=" N ILEAO 128 " --> pdb=" O LEUAO 53 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N LEUAO 53 " --> pdb=" O ILEAO 128 " (cutoff:3.500A) removed outlier: 7.741A pdb=" N HISAO 130 " --> pdb=" O LEUAO 51 " (cutoff:3.500A) removed outlier: 5.973A pdb=" N LEUAO 51 " --> pdb=" O HISAO 130 " (cutoff:3.500A) removed outlier: 7.059A pdb=" N GLUAO 132 " --> pdb=" O VALAO 49 " (cutoff:3.500A) removed outlier: 4.830A pdb=" N VALAO 49 " --> pdb=" O GLUAO 132 " (cutoff:3.500A) removed outlier: 6.794A pdb=" N GLUAO 134 " --> pdb=" O GLYAO 47 " (cutoff:3.500A) Processing sheet with id=192, first strand: chain 'AO' and resid 25 through 28 Processing sheet with id=193, first strand: chain 'AP' and resid 8 through 13 removed outlier: 3.547A pdb=" N LEUAP 131 " --> pdb=" O TRPAP 13 " (cutoff:3.500A) removed outlier: 7.058A pdb=" N GLUAP 132 " --> pdb=" O VALAP 49 " (cutoff:3.500A) removed outlier: 4.907A pdb=" N VALAP 49 " --> pdb=" O GLUAP 132 " (cutoff:3.500A) removed outlier: 6.765A pdb=" N GLUAP 134 " --> pdb=" O GLYAP 47 " (cutoff:3.500A) Processing sheet with id=194, first strand: chain 'AP' and resid 25 through 28 Processing sheet with id=195, first strand: chain 'AP' and resid 54 through 55 removed outlier: 3.533A pdb=" N GLYAP 54 " --> pdb=" O ILEAP 128 " (cutoff:3.500A) Processing sheet with id=196, first strand: chain 'AQ' and resid 8 through 16 removed outlier: 7.262A pdb=" N ILEAQ 128 " --> pdb=" O LEUAQ 53 " (cutoff:3.500A) removed outlier: 5.073A pdb=" N LEUAQ 53 " --> pdb=" O ILEAQ 128 " (cutoff:3.500A) removed outlier: 7.324A pdb=" N HISAQ 130 " --> pdb=" O LEUAQ 51 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N LEUAQ 51 " --> pdb=" O HISAQ 130 " (cutoff:3.500A) removed outlier: 7.001A pdb=" N GLUAQ 132 " --> pdb=" O VALAQ 49 " (cutoff:3.500A) removed outlier: 4.742A pdb=" N VALAQ 49 " --> pdb=" O GLUAQ 132 " (cutoff:3.500A) removed outlier: 6.732A pdb=" N GLUAQ 134 " --> pdb=" O GLYAQ 47 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N VALAQ 49 " --> pdb=" O TYRAQ 96 " (cutoff:3.500A) Processing sheet with id=197, first strand: chain 'AQ' and resid 25 through 28 Processing sheet with id=198, first strand: chain 'AR' and resid 8 through 13 removed outlier: 4.000A pdb=" N LEUAR 131 " --> pdb=" O TRPAR 13 " (cutoff:3.500A) removed outlier: 7.025A pdb=" N GLUAR 132 " --> pdb=" O VALAR 49 " (cutoff:3.500A) removed outlier: 5.005A pdb=" N VALAR 49 " --> pdb=" O GLUAR 132 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N GLUAR 134 " --> pdb=" O GLYAR 47 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N LEUAR 51 " --> pdb=" O ALAAR 94 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ALAAR 94 " --> pdb=" O LEUAR 51 " (cutoff:3.500A) Processing sheet with id=199, first strand: chain 'AR' and resid 26 through 28 Processing sheet with id=200, first strand: chain 'AR' and resid 54 through 55 Processing sheet with id=201, first strand: chain 'AS' and resid 8 through 16 removed outlier: 3.694A pdb=" N LEUAS 131 " --> pdb=" O TRPAS 13 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N GLYAS 54 " --> pdb=" O ILEAS 128 " (cutoff:3.500A) Processing sheet with id=202, first strand: chain 'AS' and resid 8 through 16 removed outlier: 3.694A pdb=" N LEUAS 131 " --> pdb=" O TRPAS 13 " (cutoff:3.500A) removed outlier: 8.012A pdb=" N HISAS 130 " --> pdb=" O LEUAS 51 " (cutoff:3.500A) removed outlier: 6.081A pdb=" N LEUAS 51 " --> pdb=" O HISAS 130 " (cutoff:3.500A) removed outlier: 7.130A pdb=" N GLUAS 132 " --> pdb=" O VALAS 49 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N VALAS 49 " --> pdb=" O GLUAS 132 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N GLUAS 134 " --> pdb=" O GLYAS 47 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N LEUAS 51 " --> pdb=" O ALAAS 94 " (cutoff:3.500A) Processing sheet with id=203, first strand: chain 'AS' and resid 25 through 28 Processing sheet with id=204, first strand: chain 'AT' and resid 8 through 16 removed outlier: 7.344A pdb=" N ILEAT 128 " --> pdb=" O LEUAT 53 " (cutoff:3.500A) removed outlier: 5.116A pdb=" N LEUAT 53 " --> pdb=" O ILEAT 128 " (cutoff:3.500A) removed outlier: 7.342A pdb=" N HISAT 130 " --> pdb=" O LEUAT 51 " (cutoff:3.500A) removed outlier: 5.607A pdb=" N LEUAT 51 " --> pdb=" O HISAT 130 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N GLUAT 132 " --> pdb=" O VALAT 49 " (cutoff:3.500A) removed outlier: 4.832A pdb=" N VALAT 49 " --> pdb=" O GLUAT 132 " (cutoff:3.500A) removed outlier: 6.660A pdb=" N GLUAT 134 " --> pdb=" O GLYAT 47 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LEUAT 51 " --> pdb=" O ALAAT 94 " (cutoff:3.500A) Processing sheet with id=205, first strand: chain 'AT' and resid 26 through 28 Processing sheet with id=206, first strand: chain 'AU' and resid 8 through 15 removed outlier: 7.551A pdb=" N ILEAU 128 " --> pdb=" O LEUAU 53 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N LEUAU 53 " --> pdb=" O ILEAU 128 " (cutoff:3.500A) removed outlier: 7.741A pdb=" N HISAU 130 " --> pdb=" O LEUAU 51 " (cutoff:3.500A) removed outlier: 5.973A pdb=" N LEUAU 51 " --> pdb=" O HISAU 130 " (cutoff:3.500A) removed outlier: 7.059A pdb=" N GLUAU 132 " --> pdb=" O VALAU 49 " (cutoff:3.500A) removed outlier: 4.829A pdb=" N VALAU 49 " --> pdb=" O GLUAU 132 " (cutoff:3.500A) removed outlier: 6.794A pdb=" N GLUAU 134 " --> pdb=" O GLYAU 47 " (cutoff:3.500A) Processing sheet with id=207, first strand: chain 'AU' and resid 25 through 28 Processing sheet with id=208, first strand: chain 'AV' and resid 8 through 13 removed outlier: 3.548A pdb=" N LEUAV 131 " --> pdb=" O TRPAV 13 " (cutoff:3.500A) removed outlier: 7.058A pdb=" N GLUAV 132 " --> pdb=" O VALAV 49 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N VALAV 49 " --> pdb=" O GLUAV 132 " (cutoff:3.500A) removed outlier: 6.765A pdb=" N GLUAV 134 " --> pdb=" O GLYAV 47 " (cutoff:3.500A) Processing sheet with id=209, first strand: chain 'AV' and resid 25 through 28 Processing sheet with id=210, first strand: chain 'AV' and resid 54 through 55 removed outlier: 3.534A pdb=" N GLYAV 54 " --> pdb=" O ILEAV 128 " (cutoff:3.500A) Processing sheet with id=211, first strand: chain 'AW' and resid 8 through 16 removed outlier: 7.262A pdb=" N ILEAW 128 " --> pdb=" O LEUAW 53 " (cutoff:3.500A) removed outlier: 5.072A pdb=" N LEUAW 53 " --> pdb=" O ILEAW 128 " (cutoff:3.500A) removed outlier: 7.324A pdb=" N HISAW 130 " --> pdb=" O LEUAW 51 " (cutoff:3.500A) removed outlier: 5.632A pdb=" N LEUAW 51 " --> pdb=" O HISAW 130 " (cutoff:3.500A) removed outlier: 7.001A pdb=" N GLUAW 132 " --> pdb=" O VALAW 49 " (cutoff:3.500A) removed outlier: 4.743A pdb=" N VALAW 49 " --> pdb=" O GLUAW 132 " (cutoff:3.500A) removed outlier: 6.732A pdb=" N GLUAW 134 " --> pdb=" O GLYAW 47 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N VALAW 49 " --> pdb=" O TYRAW 96 " (cutoff:3.500A) Processing sheet with id=212, first strand: chain 'AW' and resid 25 through 28 Processing sheet with id=213, first strand: chain 'AX' and resid 8 through 13 removed outlier: 4.000A pdb=" N LEUAX 131 " --> pdb=" O TRPAX 13 " (cutoff:3.500A) removed outlier: 7.024A pdb=" N GLUAX 132 " --> pdb=" O VALAX 49 " (cutoff:3.500A) removed outlier: 5.005A pdb=" N VALAX 49 " --> pdb=" O GLUAX 132 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N GLUAX 134 " --> pdb=" O GLYAX 47 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N LEUAX 51 " --> pdb=" O ALAAX 94 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ALAAX 94 " --> pdb=" O LEUAX 51 " (cutoff:3.500A) Processing sheet with id=214, first strand: chain 'AX' and resid 26 through 28 Processing sheet with id=215, first strand: chain 'AX' and resid 54 through 55 Processing sheet with id=216, first strand: chain 'AY' and resid 8 through 16 removed outlier: 3.693A pdb=" N LEUAY 131 " --> pdb=" O TRPAY 13 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N GLYAY 54 " --> pdb=" O ILEAY 128 " (cutoff:3.500A) Processing sheet with id=217, first strand: chain 'AY' and resid 8 through 16 removed outlier: 3.693A pdb=" N LEUAY 131 " --> pdb=" O TRPAY 13 " (cutoff:3.500A) removed outlier: 8.012A pdb=" N HISAY 130 " --> pdb=" O LEUAY 51 " (cutoff:3.500A) removed outlier: 6.082A pdb=" N LEUAY 51 " --> pdb=" O HISAY 130 " (cutoff:3.500A) removed outlier: 7.131A pdb=" N GLUAY 132 " --> pdb=" O VALAY 49 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N VALAY 49 " --> pdb=" O GLUAY 132 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N GLUAY 134 " --> pdb=" O GLYAY 47 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N LEUAY 51 " --> pdb=" O ALAAY 94 " (cutoff:3.500A) Processing sheet with id=218, first strand: chain 'AY' and resid 25 through 28 Processing sheet with id=219, first strand: chain 'AZ' and resid 8 through 16 removed outlier: 7.344A pdb=" N ILEAZ 128 " --> pdb=" O LEUAZ 53 " (cutoff:3.500A) removed outlier: 5.116A pdb=" N LEUAZ 53 " --> pdb=" O ILEAZ 128 " (cutoff:3.500A) removed outlier: 7.342A pdb=" N HISAZ 130 " --> pdb=" O LEUAZ 51 " (cutoff:3.500A) removed outlier: 5.607A pdb=" N LEUAZ 51 " --> pdb=" O HISAZ 130 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N GLUAZ 132 " --> pdb=" O VALAZ 49 " (cutoff:3.500A) removed outlier: 4.833A pdb=" N VALAZ 49 " --> pdb=" O GLUAZ 132 " (cutoff:3.500A) removed outlier: 6.660A pdb=" N GLUAZ 134 " --> pdb=" O GLYAZ 47 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LEUAZ 51 " --> pdb=" O ALAAZ 94 " (cutoff:3.500A) Processing sheet with id=220, first strand: chain 'AZ' and resid 26 through 28 Processing sheet with id=221, first strand: chain 'A0' and resid 8 through 15 removed outlier: 7.552A pdb=" N ILEA0 128 " --> pdb=" O LEUA0 53 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N LEUA0 53 " --> pdb=" O ILEA0 128 " (cutoff:3.500A) removed outlier: 7.741A pdb=" N HISA0 130 " --> pdb=" O LEUA0 51 " (cutoff:3.500A) removed outlier: 5.973A pdb=" N LEUA0 51 " --> pdb=" O HISA0 130 " (cutoff:3.500A) removed outlier: 7.059A pdb=" N GLUA0 132 " --> pdb=" O VALA0 49 " (cutoff:3.500A) removed outlier: 4.830A pdb=" N VALA0 49 " --> pdb=" O GLUA0 132 " (cutoff:3.500A) removed outlier: 6.795A pdb=" N GLUA0 134 " --> pdb=" O GLYA0 47 " (cutoff:3.500A) Processing sheet with id=222, first strand: chain 'A0' and resid 25 through 28 Processing sheet with id=223, first strand: chain 'A1' and resid 8 through 13 removed outlier: 3.547A pdb=" N LEUA1 131 " --> pdb=" O TRPA1 13 " (cutoff:3.500A) removed outlier: 7.058A pdb=" N GLUA1 132 " --> pdb=" O VALA1 49 " (cutoff:3.500A) removed outlier: 4.907A pdb=" N VALA1 49 " --> pdb=" O GLUA1 132 " (cutoff:3.500A) removed outlier: 6.765A pdb=" N GLUA1 134 " --> pdb=" O GLYA1 47 " (cutoff:3.500A) Processing sheet with id=224, first strand: chain 'A1' and resid 25 through 28 Processing sheet with id=225, first strand: chain 'A1' and resid 54 through 55 removed outlier: 3.534A pdb=" N GLYA1 54 " --> pdb=" O ILEA1 128 " (cutoff:3.500A) Processing sheet with id=226, first strand: chain 'A2' and resid 8 through 16 removed outlier: 7.262A pdb=" N ILEA2 128 " --> pdb=" O LEUA2 53 " (cutoff:3.500A) removed outlier: 5.073A pdb=" N LEUA2 53 " --> pdb=" O ILEA2 128 " (cutoff:3.500A) removed outlier: 7.325A pdb=" N HISA2 130 " --> pdb=" O LEUA2 51 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N LEUA2 51 " --> pdb=" O HISA2 130 " (cutoff:3.500A) removed outlier: 7.001A pdb=" N GLUA2 132 " --> pdb=" O VALA2 49 " (cutoff:3.500A) removed outlier: 4.744A pdb=" N VALA2 49 " --> pdb=" O GLUA2 132 " (cutoff:3.500A) removed outlier: 6.732A pdb=" N GLUA2 134 " --> pdb=" O GLYA2 47 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N VALA2 49 " --> pdb=" O TYRA2 96 " (cutoff:3.500A) Processing sheet with id=227, first strand: chain 'A2' and resid 25 through 28 Processing sheet with id=228, first strand: chain 'A3' and resid 8 through 13 removed outlier: 4.000A pdb=" N LEUA3 131 " --> pdb=" O TRPA3 13 " (cutoff:3.500A) removed outlier: 7.024A pdb=" N GLUA3 132 " --> pdb=" O VALA3 49 " (cutoff:3.500A) removed outlier: 5.005A pdb=" N VALA3 49 " --> pdb=" O GLUA3 132 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N GLUA3 134 " --> pdb=" O GLYA3 47 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N LEUA3 51 " --> pdb=" O ALAA3 94 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ALAA3 94 " --> pdb=" O LEUA3 51 " (cutoff:3.500A) Processing sheet with id=229, first strand: chain 'A3' and resid 26 through 28 Processing sheet with id=230, first strand: chain 'A3' and resid 54 through 55 Processing sheet with id=231, first strand: chain 'A4' and resid 8 through 16 removed outlier: 3.693A pdb=" N LEUA4 131 " --> pdb=" O TRPA4 13 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N GLYA4 54 " --> pdb=" O ILEA4 128 " (cutoff:3.500A) Processing sheet with id=232, first strand: chain 'A4' and resid 8 through 16 removed outlier: 3.693A pdb=" N LEUA4 131 " --> pdb=" O TRPA4 13 " (cutoff:3.500A) removed outlier: 8.012A pdb=" N HISA4 130 " --> pdb=" O LEUA4 51 " (cutoff:3.500A) removed outlier: 6.082A pdb=" N LEUA4 51 " --> pdb=" O HISA4 130 " (cutoff:3.500A) removed outlier: 7.130A pdb=" N GLUA4 132 " --> pdb=" O VALA4 49 " (cutoff:3.500A) removed outlier: 4.966A pdb=" N VALA4 49 " --> pdb=" O GLUA4 132 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N GLUA4 134 " --> pdb=" O GLYA4 47 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N LEUA4 51 " --> pdb=" O ALAA4 94 " (cutoff:3.500A) Processing sheet with id=233, first strand: chain 'A4' and resid 25 through 28 Processing sheet with id=234, first strand: chain 'A5' and resid 8 through 16 removed outlier: 7.344A pdb=" N ILEA5 128 " --> pdb=" O LEUA5 53 " (cutoff:3.500A) removed outlier: 5.116A pdb=" N LEUA5 53 " --> pdb=" O ILEA5 128 " (cutoff:3.500A) removed outlier: 7.342A pdb=" N HISA5 130 " --> pdb=" O LEUA5 51 " (cutoff:3.500A) removed outlier: 5.607A pdb=" N LEUA5 51 " --> pdb=" O HISA5 130 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N GLUA5 132 " --> pdb=" O VALA5 49 " (cutoff:3.500A) removed outlier: 4.833A pdb=" N VALA5 49 " --> pdb=" O GLUA5 132 " (cutoff:3.500A) removed outlier: 6.660A pdb=" N GLUA5 134 " --> pdb=" O GLYA5 47 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LEUA5 51 " --> pdb=" O ALAA5 94 " (cutoff:3.500A) Processing sheet with id=235, first strand: chain 'A5' and resid 26 through 28 Processing sheet with id=236, first strand: chain 'A6' and resid 8 through 15 removed outlier: 7.553A pdb=" N ILEA6 128 " --> pdb=" O LEUA6 53 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N LEUA6 53 " --> pdb=" O ILEA6 128 " (cutoff:3.500A) removed outlier: 7.741A pdb=" N HISA6 130 " --> pdb=" O LEUA6 51 " (cutoff:3.500A) removed outlier: 5.973A pdb=" N LEUA6 51 " --> pdb=" O HISA6 130 " (cutoff:3.500A) removed outlier: 7.059A pdb=" N GLUA6 132 " --> pdb=" O VALA6 49 " (cutoff:3.500A) removed outlier: 4.830A pdb=" N VALA6 49 " --> pdb=" O GLUA6 132 " (cutoff:3.500A) removed outlier: 6.794A pdb=" N GLUA6 134 " --> pdb=" O GLYA6 47 " (cutoff:3.500A) Processing sheet with id=237, first strand: chain 'A6' and resid 25 through 28 Processing sheet with id=238, first strand: chain 'A7' and resid 8 through 13 removed outlier: 3.547A pdb=" N LEUA7 131 " --> pdb=" O TRPA7 13 " (cutoff:3.500A) removed outlier: 7.059A pdb=" N GLUA7 132 " --> pdb=" O VALA7 49 " (cutoff:3.500A) removed outlier: 4.907A pdb=" N VALA7 49 " --> pdb=" O GLUA7 132 " (cutoff:3.500A) removed outlier: 6.765A pdb=" N GLUA7 134 " --> pdb=" O GLYA7 47 " (cutoff:3.500A) Processing sheet with id=239, first strand: chain 'A7' and resid 25 through 28 Processing sheet with id=240, first strand: chain 'A7' and resid 54 through 55 removed outlier: 3.533A pdb=" N GLYA7 54 " --> pdb=" O ILEA7 128 " (cutoff:3.500A) Processing sheet with id=241, first strand: chain 'A8' and resid 8 through 16 removed outlier: 7.262A pdb=" N ILEA8 128 " --> pdb=" O LEUA8 53 " (cutoff:3.500A) removed outlier: 5.073A pdb=" N LEUA8 53 " --> pdb=" O ILEA8 128 " (cutoff:3.500A) removed outlier: 7.325A pdb=" N HISA8 130 " --> pdb=" O LEUA8 51 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N LEUA8 51 " --> pdb=" O HISA8 130 " (cutoff:3.500A) removed outlier: 7.001A pdb=" N GLUA8 132 " --> pdb=" O VALA8 49 " (cutoff:3.500A) removed outlier: 4.743A pdb=" N VALA8 49 " --> pdb=" O GLUA8 132 " (cutoff:3.500A) removed outlier: 6.732A pdb=" N GLUA8 134 " --> pdb=" O GLYA8 47 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N VALA8 49 " --> pdb=" O TYRA8 96 " (cutoff:3.500A) Processing sheet with id=242, first strand: chain 'A8' and resid 25 through 28 Processing sheet with id=243, first strand: chain 'A9' and resid 8 through 13 removed outlier: 4.001A pdb=" N LEUA9 131 " --> pdb=" O TRPA9 13 " (cutoff:3.500A) removed outlier: 7.025A pdb=" N GLUA9 132 " --> pdb=" O VALA9 49 " (cutoff:3.500A) removed outlier: 5.005A pdb=" N VALA9 49 " --> pdb=" O GLUA9 132 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N GLUA9 134 " --> pdb=" O GLYA9 47 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N LEUA9 51 " --> pdb=" O ALAA9 94 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ALAA9 94 " --> pdb=" O LEUA9 51 " (cutoff:3.500A) Processing sheet with id=244, first strand: chain 'A9' and resid 26 through 28 Processing sheet with id=245, first strand: chain 'A9' and resid 54 through 55 Processing sheet with id=246, first strand: chain 'BA' and resid 8 through 16 removed outlier: 3.693A pdb=" N LEUBA 131 " --> pdb=" O TRPBA 13 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N GLYBA 54 " --> pdb=" O ILEBA 128 " (cutoff:3.500A) Processing sheet with id=247, first strand: chain 'BA' and resid 8 through 16 removed outlier: 3.693A pdb=" N LEUBA 131 " --> pdb=" O TRPBA 13 " (cutoff:3.500A) removed outlier: 8.012A pdb=" N HISBA 130 " --> pdb=" O LEUBA 51 " (cutoff:3.500A) removed outlier: 6.081A pdb=" N LEUBA 51 " --> pdb=" O HISBA 130 " (cutoff:3.500A) removed outlier: 7.130A pdb=" N GLUBA 132 " --> pdb=" O VALBA 49 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N VALBA 49 " --> pdb=" O GLUBA 132 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N GLUBA 134 " --> pdb=" O GLYBA 47 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N LEUBA 51 " --> pdb=" O ALABA 94 " (cutoff:3.500A) Processing sheet with id=248, first strand: chain 'BA' and resid 25 through 28 Processing sheet with id=249, first strand: chain 'BB' and resid 8 through 16 removed outlier: 7.343A pdb=" N ILEBB 128 " --> pdb=" O LEUBB 53 " (cutoff:3.500A) removed outlier: 5.117A pdb=" N LEUBB 53 " --> pdb=" O ILEBB 128 " (cutoff:3.500A) removed outlier: 7.342A pdb=" N HISBB 130 " --> pdb=" O LEUBB 51 " (cutoff:3.500A) removed outlier: 5.606A pdb=" N LEUBB 51 " --> pdb=" O HISBB 130 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N GLUBB 132 " --> pdb=" O VALBB 49 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N VALBB 49 " --> pdb=" O GLUBB 132 " (cutoff:3.500A) removed outlier: 6.660A pdb=" N GLUBB 134 " --> pdb=" O GLYBB 47 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LEUBB 51 " --> pdb=" O ALABB 94 " (cutoff:3.500A) Processing sheet with id=250, first strand: chain 'BB' and resid 26 through 28 Processing sheet with id=251, first strand: chain 'BC' and resid 8 through 15 removed outlier: 7.553A pdb=" N ILEBC 128 " --> pdb=" O LEUBC 53 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N LEUBC 53 " --> pdb=" O ILEBC 128 " (cutoff:3.500A) removed outlier: 7.741A pdb=" N HISBC 130 " --> pdb=" O LEUBC 51 " (cutoff:3.500A) removed outlier: 5.974A pdb=" N LEUBC 51 " --> pdb=" O HISBC 130 " (cutoff:3.500A) removed outlier: 7.059A pdb=" N GLUBC 132 " --> pdb=" O VALBC 49 " (cutoff:3.500A) removed outlier: 4.829A pdb=" N VALBC 49 " --> pdb=" O GLUBC 132 " (cutoff:3.500A) removed outlier: 6.795A pdb=" N GLUBC 134 " --> pdb=" O GLYBC 47 " (cutoff:3.500A) Processing sheet with id=252, first strand: chain 'BC' and resid 25 through 28 Processing sheet with id=253, first strand: chain 'BD' and resid 8 through 13 removed outlier: 3.548A pdb=" N LEUBD 131 " --> pdb=" O TRPBD 13 " (cutoff:3.500A) removed outlier: 7.059A pdb=" N GLUBD 132 " --> pdb=" O VALBD 49 " (cutoff:3.500A) removed outlier: 4.907A pdb=" N VALBD 49 " --> pdb=" O GLUBD 132 " (cutoff:3.500A) removed outlier: 6.766A pdb=" N GLUBD 134 " --> pdb=" O GLYBD 47 " (cutoff:3.500A) Processing sheet with id=254, first strand: chain 'BD' and resid 25 through 28 Processing sheet with id=255, first strand: chain 'BD' and resid 54 through 55 removed outlier: 3.534A pdb=" N GLYBD 54 " --> pdb=" O ILEBD 128 " (cutoff:3.500A) Processing sheet with id=256, first strand: chain 'BE' and resid 8 through 16 removed outlier: 7.262A pdb=" N ILEBE 128 " --> pdb=" O LEUBE 53 " (cutoff:3.500A) removed outlier: 5.072A pdb=" N LEUBE 53 " --> pdb=" O ILEBE 128 " (cutoff:3.500A) removed outlier: 7.324A pdb=" N HISBE 130 " --> pdb=" O LEUBE 51 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N LEUBE 51 " --> pdb=" O HISBE 130 " (cutoff:3.500A) removed outlier: 7.002A pdb=" N GLUBE 132 " --> pdb=" O VALBE 49 " (cutoff:3.500A) removed outlier: 4.743A pdb=" N VALBE 49 " --> pdb=" O GLUBE 132 " (cutoff:3.500A) removed outlier: 6.732A pdb=" N GLUBE 134 " --> pdb=" O GLYBE 47 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N VALBE 49 " --> pdb=" O TYRBE 96 " (cutoff:3.500A) Processing sheet with id=257, first strand: chain 'BE' and resid 25 through 28 Processing sheet with id=258, first strand: chain 'BF' and resid 8 through 13 removed outlier: 4.000A pdb=" N LEUBF 131 " --> pdb=" O TRPBF 13 " (cutoff:3.500A) removed outlier: 7.024A pdb=" N GLUBF 132 " --> pdb=" O VALBF 49 " (cutoff:3.500A) removed outlier: 5.005A pdb=" N VALBF 49 " --> pdb=" O GLUBF 132 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N GLUBF 134 " --> pdb=" O GLYBF 47 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N LEUBF 51 " --> pdb=" O ALABF 94 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ALABF 94 " --> pdb=" O LEUBF 51 " (cutoff:3.500A) Processing sheet with id=259, first strand: chain 'BF' and resid 26 through 28 Processing sheet with id=260, first strand: chain 'BF' and resid 54 through 55 Processing sheet with id=261, first strand: chain 'BG' and resid 8 through 16 removed outlier: 3.693A pdb=" N LEUBG 131 " --> pdb=" O TRPBG 13 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N GLYBG 54 " --> pdb=" O ILEBG 128 " (cutoff:3.500A) Processing sheet with id=262, first strand: chain 'BG' and resid 8 through 16 removed outlier: 3.693A pdb=" N LEUBG 131 " --> pdb=" O TRPBG 13 " (cutoff:3.500A) removed outlier: 8.012A pdb=" N HISBG 130 " --> pdb=" O LEUBG 51 " (cutoff:3.500A) removed outlier: 6.082A pdb=" N LEUBG 51 " --> pdb=" O HISBG 130 " (cutoff:3.500A) removed outlier: 7.131A pdb=" N GLUBG 132 " --> pdb=" O VALBG 49 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N VALBG 49 " --> pdb=" O GLUBG 132 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N GLUBG 134 " --> pdb=" O GLYBG 47 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N LEUBG 51 " --> pdb=" O ALABG 94 " (cutoff:3.500A) Processing sheet with id=263, first strand: chain 'BG' and resid 25 through 28 Processing sheet with id=264, first strand: chain 'BH' and resid 8 through 16 removed outlier: 7.344A pdb=" N ILEBH 128 " --> pdb=" O LEUBH 53 " (cutoff:3.500A) removed outlier: 5.117A pdb=" N LEUBH 53 " --> pdb=" O ILEBH 128 " (cutoff:3.500A) removed outlier: 7.342A pdb=" N HISBH 130 " --> pdb=" O LEUBH 51 " (cutoff:3.500A) removed outlier: 5.607A pdb=" N LEUBH 51 " --> pdb=" O HISBH 130 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N GLUBH 132 " --> pdb=" O VALBH 49 " (cutoff:3.500A) removed outlier: 4.833A pdb=" N VALBH 49 " --> pdb=" O GLUBH 132 " (cutoff:3.500A) removed outlier: 6.660A pdb=" N GLUBH 134 " --> pdb=" O GLYBH 47 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LEUBH 51 " --> pdb=" O ALABH 94 " (cutoff:3.500A) Processing sheet with id=265, first strand: chain 'BH' and resid 26 through 28 Processing sheet with id=266, first strand: chain 'BI' and resid 8 through 15 removed outlier: 7.552A pdb=" N ILEBI 128 " --> pdb=" O LEUBI 53 " (cutoff:3.500A) removed outlier: 5.433A pdb=" N LEUBI 53 " --> pdb=" O ILEBI 128 " (cutoff:3.500A) removed outlier: 7.741A pdb=" N HISBI 130 " --> pdb=" O LEUBI 51 " (cutoff:3.500A) removed outlier: 5.973A pdb=" N LEUBI 51 " --> pdb=" O HISBI 130 " (cutoff:3.500A) removed outlier: 7.059A pdb=" N GLUBI 132 " --> pdb=" O VALBI 49 " (cutoff:3.500A) removed outlier: 4.830A pdb=" N VALBI 49 " --> pdb=" O GLUBI 132 " (cutoff:3.500A) removed outlier: 6.795A pdb=" N GLUBI 134 " --> pdb=" O GLYBI 47 " (cutoff:3.500A) Processing sheet with id=267, first strand: chain 'BI' and resid 25 through 28 Processing sheet with id=268, first strand: chain 'BJ' and resid 8 through 13 removed outlier: 3.547A pdb=" N LEUBJ 131 " --> pdb=" O TRPBJ 13 " (cutoff:3.500A) removed outlier: 7.058A pdb=" N GLUBJ 132 " --> pdb=" O VALBJ 49 " (cutoff:3.500A) removed outlier: 4.907A pdb=" N VALBJ 49 " --> pdb=" O GLUBJ 132 " (cutoff:3.500A) removed outlier: 6.766A pdb=" N GLUBJ 134 " --> pdb=" O GLYBJ 47 " (cutoff:3.500A) Processing sheet with id=269, first strand: chain 'BJ' and resid 25 through 28 Processing sheet with id=270, first strand: chain 'BJ' and resid 54 through 55 removed outlier: 3.534A pdb=" N GLYBJ 54 " --> pdb=" O ILEBJ 128 " (cutoff:3.500A) Processing sheet with id=271, first strand: chain 'BK' and resid 8 through 16 removed outlier: 7.262A pdb=" N ILEBK 128 " --> pdb=" O LEUBK 53 " (cutoff:3.500A) removed outlier: 5.072A pdb=" N LEUBK 53 " --> pdb=" O ILEBK 128 " (cutoff:3.500A) removed outlier: 7.324A pdb=" N HISBK 130 " --> pdb=" O LEUBK 51 " (cutoff:3.500A) removed outlier: 5.632A pdb=" N LEUBK 51 " --> pdb=" O HISBK 130 " (cutoff:3.500A) removed outlier: 7.002A pdb=" N GLUBK 132 " --> pdb=" O VALBK 49 " (cutoff:3.500A) removed outlier: 4.743A pdb=" N VALBK 49 " --> pdb=" O GLUBK 132 " (cutoff:3.500A) removed outlier: 6.732A pdb=" N GLUBK 134 " --> pdb=" O GLYBK 47 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N VALBK 49 " --> pdb=" O TYRBK 96 " (cutoff:3.500A) Processing sheet with id=272, first strand: chain 'BK' and resid 25 through 28 Processing sheet with id=273, first strand: chain 'BL' and resid 8 through 13 removed outlier: 4.000A pdb=" N LEUBL 131 " --> pdb=" O TRPBL 13 " (cutoff:3.500A) removed outlier: 7.025A pdb=" N GLUBL 132 " --> pdb=" O VALBL 49 " (cutoff:3.500A) removed outlier: 5.005A pdb=" N VALBL 49 " --> pdb=" O GLUBL 132 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N GLUBL 134 " --> pdb=" O GLYBL 47 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N LEUBL 51 " --> pdb=" O ALABL 94 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ALABL 94 " --> pdb=" O LEUBL 51 " (cutoff:3.500A) Processing sheet with id=274, first strand: chain 'BL' and resid 26 through 28 Processing sheet with id=275, first strand: chain 'BL' and resid 54 through 55 Processing sheet with id=276, first strand: chain 'BM' and resid 8 through 16 removed outlier: 3.693A pdb=" N LEUBM 131 " --> pdb=" O TRPBM 13 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N GLYBM 54 " --> pdb=" O ILEBM 128 " (cutoff:3.500A) Processing sheet with id=277, first strand: chain 'BM' and resid 8 through 16 removed outlier: 3.693A pdb=" N LEUBM 131 " --> pdb=" O TRPBM 13 " (cutoff:3.500A) removed outlier: 8.012A pdb=" N HISBM 130 " --> pdb=" O LEUBM 51 " (cutoff:3.500A) removed outlier: 6.081A pdb=" N LEUBM 51 " --> pdb=" O HISBM 130 " (cutoff:3.500A) removed outlier: 7.130A pdb=" N GLUBM 132 " --> pdb=" O VALBM 49 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N VALBM 49 " --> pdb=" O GLUBM 132 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N GLUBM 134 " --> pdb=" O GLYBM 47 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N LEUBM 51 " --> pdb=" O ALABM 94 " (cutoff:3.500A) Processing sheet with id=278, first strand: chain 'BM' and resid 25 through 28 Processing sheet with id=279, first strand: chain 'BN' and resid 8 through 16 removed outlier: 7.344A pdb=" N ILEBN 128 " --> pdb=" O LEUBN 53 " (cutoff:3.500A) removed outlier: 5.117A pdb=" N LEUBN 53 " --> pdb=" O ILEBN 128 " (cutoff:3.500A) removed outlier: 7.342A pdb=" N HISBN 130 " --> pdb=" O LEUBN 51 " (cutoff:3.500A) removed outlier: 5.606A pdb=" N LEUBN 51 " --> pdb=" O HISBN 130 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N GLUBN 132 " --> pdb=" O VALBN 49 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N VALBN 49 " --> pdb=" O GLUBN 132 " (cutoff:3.500A) removed outlier: 6.660A pdb=" N GLUBN 134 " --> pdb=" O GLYBN 47 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LEUBN 51 " --> pdb=" O ALABN 94 " (cutoff:3.500A) Processing sheet with id=280, first strand: chain 'BN' and resid 26 through 28 Processing sheet with id=281, first strand: chain 'BO' and resid 8 through 15 removed outlier: 7.552A pdb=" N ILEBO 128 " --> pdb=" O LEUBO 53 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N LEUBO 53 " --> pdb=" O ILEBO 128 " (cutoff:3.500A) removed outlier: 7.741A pdb=" N HISBO 130 " --> pdb=" O LEUBO 51 " (cutoff:3.500A) removed outlier: 5.973A pdb=" N LEUBO 51 " --> pdb=" O HISBO 130 " (cutoff:3.500A) removed outlier: 7.059A pdb=" N GLUBO 132 " --> pdb=" O VALBO 49 " (cutoff:3.500A) removed outlier: 4.830A pdb=" N VALBO 49 " --> pdb=" O GLUBO 132 " (cutoff:3.500A) removed outlier: 6.795A pdb=" N GLUBO 134 " --> pdb=" O GLYBO 47 " (cutoff:3.500A) Processing sheet with id=282, first strand: chain 'BO' and resid 25 through 28 Processing sheet with id=283, first strand: chain 'BP' and resid 8 through 13 removed outlier: 3.547A pdb=" N LEUBP 131 " --> pdb=" O TRPBP 13 " (cutoff:3.500A) removed outlier: 7.058A pdb=" N GLUBP 132 " --> pdb=" O VALBP 49 " (cutoff:3.500A) removed outlier: 4.907A pdb=" N VALBP 49 " --> pdb=" O GLUBP 132 " (cutoff:3.500A) removed outlier: 6.765A pdb=" N GLUBP 134 " --> pdb=" O GLYBP 47 " (cutoff:3.500A) Processing sheet with id=284, first strand: chain 'BP' and resid 25 through 28 Processing sheet with id=285, first strand: chain 'BP' and resid 54 through 55 removed outlier: 3.534A pdb=" N GLYBP 54 " --> pdb=" O ILEBP 128 " (cutoff:3.500A) Processing sheet with id=286, first strand: chain 'BQ' and resid 8 through 16 removed outlier: 7.262A pdb=" N ILEBQ 128 " --> pdb=" O LEUBQ 53 " (cutoff:3.500A) removed outlier: 5.072A pdb=" N LEUBQ 53 " --> pdb=" O ILEBQ 128 " (cutoff:3.500A) removed outlier: 7.325A pdb=" N HISBQ 130 " --> pdb=" O LEUBQ 51 " (cutoff:3.500A) removed outlier: 5.632A pdb=" N LEUBQ 51 " --> pdb=" O HISBQ 130 " (cutoff:3.500A) removed outlier: 7.001A pdb=" N GLUBQ 132 " --> pdb=" O VALBQ 49 " (cutoff:3.500A) removed outlier: 4.743A pdb=" N VALBQ 49 " --> pdb=" O GLUBQ 132 " (cutoff:3.500A) removed outlier: 6.732A pdb=" N GLUBQ 134 " --> pdb=" O GLYBQ 47 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N VALBQ 49 " --> pdb=" O TYRBQ 96 " (cutoff:3.500A) Processing sheet with id=287, first strand: chain 'BQ' and resid 25 through 28 Processing sheet with id=288, first strand: chain 'BR' and resid 8 through 13 removed outlier: 4.001A pdb=" N LEUBR 131 " --> pdb=" O TRPBR 13 " (cutoff:3.500A) removed outlier: 7.024A pdb=" N GLUBR 132 " --> pdb=" O VALBR 49 " (cutoff:3.500A) removed outlier: 5.005A pdb=" N VALBR 49 " --> pdb=" O GLUBR 132 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N GLUBR 134 " --> pdb=" O GLYBR 47 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N LEUBR 51 " --> pdb=" O ALABR 94 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ALABR 94 " --> pdb=" O LEUBR 51 " (cutoff:3.500A) Processing sheet with id=289, first strand: chain 'BR' and resid 26 through 28 Processing sheet with id=290, first strand: chain 'BR' and resid 54 through 55 Processing sheet with id=291, first strand: chain 'BS' and resid 8 through 16 removed outlier: 3.694A pdb=" N LEUBS 131 " --> pdb=" O TRPBS 13 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N GLYBS 54 " --> pdb=" O ILEBS 128 " (cutoff:3.500A) Processing sheet with id=292, first strand: chain 'BS' and resid 8 through 16 removed outlier: 3.694A pdb=" N LEUBS 131 " --> pdb=" O TRPBS 13 " (cutoff:3.500A) removed outlier: 8.011A pdb=" N HISBS 130 " --> pdb=" O LEUBS 51 " (cutoff:3.500A) removed outlier: 6.081A pdb=" N LEUBS 51 " --> pdb=" O HISBS 130 " (cutoff:3.500A) removed outlier: 7.130A pdb=" N GLUBS 132 " --> pdb=" O VALBS 49 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N VALBS 49 " --> pdb=" O GLUBS 132 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N GLUBS 134 " --> pdb=" O GLYBS 47 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N LEUBS 51 " --> pdb=" O ALABS 94 " (cutoff:3.500A) Processing sheet with id=293, first strand: chain 'BS' and resid 25 through 28 Processing sheet with id=294, first strand: chain 'BT' and resid 8 through 16 removed outlier: 7.344A pdb=" N ILEBT 128 " --> pdb=" O LEUBT 53 " (cutoff:3.500A) removed outlier: 5.116A pdb=" N LEUBT 53 " --> pdb=" O ILEBT 128 " (cutoff:3.500A) removed outlier: 7.342A pdb=" N HISBT 130 " --> pdb=" O LEUBT 51 " (cutoff:3.500A) removed outlier: 5.607A pdb=" N LEUBT 51 " --> pdb=" O HISBT 130 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N GLUBT 132 " --> pdb=" O VALBT 49 " (cutoff:3.500A) removed outlier: 4.833A pdb=" N VALBT 49 " --> pdb=" O GLUBT 132 " (cutoff:3.500A) removed outlier: 6.660A pdb=" N GLUBT 134 " --> pdb=" O GLYBT 47 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LEUBT 51 " --> pdb=" O ALABT 94 " (cutoff:3.500A) Processing sheet with id=295, first strand: chain 'BT' and resid 26 through 28 Processing sheet with id=296, first strand: chain 'BU' and resid 8 through 15 removed outlier: 7.552A pdb=" N ILEBU 128 " --> pdb=" O LEUBU 53 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N LEUBU 53 " --> pdb=" O ILEBU 128 " (cutoff:3.500A) removed outlier: 7.741A pdb=" N HISBU 130 " --> pdb=" O LEUBU 51 " (cutoff:3.500A) removed outlier: 5.973A pdb=" N LEUBU 51 " --> pdb=" O HISBU 130 " (cutoff:3.500A) removed outlier: 7.059A pdb=" N GLUBU 132 " --> pdb=" O VALBU 49 " (cutoff:3.500A) removed outlier: 4.829A pdb=" N VALBU 49 " --> pdb=" O GLUBU 132 " (cutoff:3.500A) removed outlier: 6.795A pdb=" N GLUBU 134 " --> pdb=" O GLYBU 47 " (cutoff:3.500A) Processing sheet with id=297, first strand: chain 'BU' and resid 25 through 28 Processing sheet with id=298, first strand: chain 'BV' and resid 8 through 13 removed outlier: 3.547A pdb=" N LEUBV 131 " --> pdb=" O TRPBV 13 " (cutoff:3.500A) removed outlier: 7.058A pdb=" N GLUBV 132 " --> pdb=" O VALBV 49 " (cutoff:3.500A) removed outlier: 4.907A pdb=" N VALBV 49 " --> pdb=" O GLUBV 132 " (cutoff:3.500A) removed outlier: 6.766A pdb=" N GLUBV 134 " --> pdb=" O GLYBV 47 " (cutoff:3.500A) Processing sheet with id=299, first strand: chain 'BV' and resid 25 through 28 Processing sheet with id=300, first strand: chain 'BV' and resid 54 through 55 removed outlier: 3.533A pdb=" N GLYBV 54 " --> pdb=" O ILEBV 128 " (cutoff:3.500A) Processing sheet with id=301, first strand: chain 'BW' and resid 8 through 16 removed outlier: 7.262A pdb=" N ILEBW 128 " --> pdb=" O LEUBW 53 " (cutoff:3.500A) removed outlier: 5.072A pdb=" N LEUBW 53 " --> pdb=" O ILEBW 128 " (cutoff:3.500A) removed outlier: 7.325A pdb=" N HISBW 130 " --> pdb=" O LEUBW 51 " (cutoff:3.500A) removed outlier: 5.632A pdb=" N LEUBW 51 " --> pdb=" O HISBW 130 " (cutoff:3.500A) removed outlier: 7.001A pdb=" N GLUBW 132 " --> pdb=" O VALBW 49 " (cutoff:3.500A) removed outlier: 4.743A pdb=" N VALBW 49 " --> pdb=" O GLUBW 132 " (cutoff:3.500A) removed outlier: 6.732A pdb=" N GLUBW 134 " --> pdb=" O GLYBW 47 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N VALBW 49 " --> pdb=" O TYRBW 96 " (cutoff:3.500A) Processing sheet with id=302, first strand: chain 'BW' and resid 25 through 28 Processing sheet with id=303, first strand: chain 'BX' and resid 8 through 13 removed outlier: 4.001A pdb=" N LEUBX 131 " --> pdb=" O TRPBX 13 " (cutoff:3.500A) removed outlier: 7.025A pdb=" N GLUBX 132 " --> pdb=" O VALBX 49 " (cutoff:3.500A) removed outlier: 5.005A pdb=" N VALBX 49 " --> pdb=" O GLUBX 132 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N GLUBX 134 " --> pdb=" O GLYBX 47 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N LEUBX 51 " --> pdb=" O ALABX 94 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ALABX 94 " --> pdb=" O LEUBX 51 " (cutoff:3.500A) Processing sheet with id=304, first strand: chain 'BX' and resid 26 through 28 Processing sheet with id=305, first strand: chain 'BX' and resid 54 through 55 Processing sheet with id=306, first strand: chain 'BY' and resid 8 through 16 removed outlier: 3.693A pdb=" N LEUBY 131 " --> pdb=" O TRPBY 13 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N GLYBY 54 " --> pdb=" O ILEBY 128 " (cutoff:3.500A) Processing sheet with id=307, first strand: chain 'BY' and resid 8 through 16 removed outlier: 3.693A pdb=" N LEUBY 131 " --> pdb=" O TRPBY 13 " (cutoff:3.500A) removed outlier: 8.011A pdb=" N HISBY 130 " --> pdb=" O LEUBY 51 " (cutoff:3.500A) removed outlier: 6.081A pdb=" N LEUBY 51 " --> pdb=" O HISBY 130 " (cutoff:3.500A) removed outlier: 7.130A pdb=" N GLUBY 132 " --> pdb=" O VALBY 49 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N VALBY 49 " --> pdb=" O GLUBY 132 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N GLUBY 134 " --> pdb=" O GLYBY 47 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N LEUBY 51 " --> pdb=" O ALABY 94 " (cutoff:3.500A) Processing sheet with id=308, first strand: chain 'BY' and resid 25 through 28 Processing sheet with id=309, first strand: chain 'BZ' and resid 8 through 16 removed outlier: 7.344A pdb=" N ILEBZ 128 " --> pdb=" O LEUBZ 53 " (cutoff:3.500A) removed outlier: 5.117A pdb=" N LEUBZ 53 " --> pdb=" O ILEBZ 128 " (cutoff:3.500A) removed outlier: 7.343A pdb=" N HISBZ 130 " --> pdb=" O LEUBZ 51 " (cutoff:3.500A) removed outlier: 5.607A pdb=" N LEUBZ 51 " --> pdb=" O HISBZ 130 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N GLUBZ 132 " --> pdb=" O VALBZ 49 " (cutoff:3.500A) removed outlier: 4.833A pdb=" N VALBZ 49 " --> pdb=" O GLUBZ 132 " (cutoff:3.500A) removed outlier: 6.660A pdb=" N GLUBZ 134 " --> pdb=" O GLYBZ 47 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LEUBZ 51 " --> pdb=" O ALABZ 94 " (cutoff:3.500A) Processing sheet with id=310, first strand: chain 'BZ' and resid 26 through 28 Processing sheet with id=311, first strand: chain 'B0' and resid 8 through 15 removed outlier: 7.551A pdb=" N ILEB0 128 " --> pdb=" O LEUB0 53 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N LEUB0 53 " --> pdb=" O ILEB0 128 " (cutoff:3.500A) removed outlier: 7.741A pdb=" N HISB0 130 " --> pdb=" O LEUB0 51 " (cutoff:3.500A) removed outlier: 5.973A pdb=" N LEUB0 51 " --> pdb=" O HISB0 130 " (cutoff:3.500A) removed outlier: 7.059A pdb=" N GLUB0 132 " --> pdb=" O VALB0 49 " (cutoff:3.500A) removed outlier: 4.829A pdb=" N VALB0 49 " --> pdb=" O GLUB0 132 " (cutoff:3.500A) removed outlier: 6.795A pdb=" N GLUB0 134 " --> pdb=" O GLYB0 47 " (cutoff:3.500A) Processing sheet with id=312, first strand: chain 'B0' and resid 25 through 28 Processing sheet with id=313, first strand: chain 'B1' and resid 8 through 13 removed outlier: 3.548A pdb=" N LEUB1 131 " --> pdb=" O TRPB1 13 " (cutoff:3.500A) removed outlier: 7.058A pdb=" N GLUB1 132 " --> pdb=" O VALB1 49 " (cutoff:3.500A) removed outlier: 4.907A pdb=" N VALB1 49 " --> pdb=" O GLUB1 132 " (cutoff:3.500A) removed outlier: 6.766A pdb=" N GLUB1 134 " --> pdb=" O GLYB1 47 " (cutoff:3.500A) Processing sheet with id=314, first strand: chain 'B1' and resid 25 through 28 Processing sheet with id=315, first strand: chain 'B1' and resid 54 through 55 removed outlier: 3.533A pdb=" N GLYB1 54 " --> pdb=" O ILEB1 128 " (cutoff:3.500A) Processing sheet with id=316, first strand: chain 'B2' and resid 8 through 16 removed outlier: 7.262A pdb=" N ILEB2 128 " --> pdb=" O LEUB2 53 " (cutoff:3.500A) removed outlier: 5.073A pdb=" N LEUB2 53 " --> pdb=" O ILEB2 128 " (cutoff:3.500A) removed outlier: 7.325A pdb=" N HISB2 130 " --> pdb=" O LEUB2 51 " (cutoff:3.500A) removed outlier: 5.632A pdb=" N LEUB2 51 " --> pdb=" O HISB2 130 " (cutoff:3.500A) removed outlier: 7.001A pdb=" N GLUB2 132 " --> pdb=" O VALB2 49 " (cutoff:3.500A) removed outlier: 4.742A pdb=" N VALB2 49 " --> pdb=" O GLUB2 132 " (cutoff:3.500A) removed outlier: 6.732A pdb=" N GLUB2 134 " --> pdb=" O GLYB2 47 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N VALB2 49 " --> pdb=" O TYRB2 96 " (cutoff:3.500A) Processing sheet with id=317, first strand: chain 'B2' and resid 25 through 28 Processing sheet with id=318, first strand: chain 'B3' and resid 8 through 13 removed outlier: 4.001A pdb=" N LEUB3 131 " --> pdb=" O TRPB3 13 " (cutoff:3.500A) removed outlier: 7.024A pdb=" N GLUB3 132 " --> pdb=" O VALB3 49 " (cutoff:3.500A) removed outlier: 5.005A pdb=" N VALB3 49 " --> pdb=" O GLUB3 132 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N GLUB3 134 " --> pdb=" O GLYB3 47 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N LEUB3 51 " --> pdb=" O ALAB3 94 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ALAB3 94 " --> pdb=" O LEUB3 51 " (cutoff:3.500A) Processing sheet with id=319, first strand: chain 'B3' and resid 26 through 28 Processing sheet with id=320, first strand: chain 'B3' and resid 54 through 55 Processing sheet with id=321, first strand: chain 'B4' and resid 8 through 16 removed outlier: 3.693A pdb=" N LEUB4 131 " --> pdb=" O TRPB4 13 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N GLYB4 54 " --> pdb=" O ILEB4 128 " (cutoff:3.500A) Processing sheet with id=322, first strand: chain 'B4' and resid 8 through 16 removed outlier: 3.693A pdb=" N LEUB4 131 " --> pdb=" O TRPB4 13 " (cutoff:3.500A) removed outlier: 8.012A pdb=" N HISB4 130 " --> pdb=" O LEUB4 51 " (cutoff:3.500A) removed outlier: 6.081A pdb=" N LEUB4 51 " --> pdb=" O HISB4 130 " (cutoff:3.500A) removed outlier: 7.131A pdb=" N GLUB4 132 " --> pdb=" O VALB4 49 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N VALB4 49 " --> pdb=" O GLUB4 132 " (cutoff:3.500A) removed outlier: 6.797A pdb=" N GLUB4 134 " --> pdb=" O GLYB4 47 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N LEUB4 51 " --> pdb=" O ALAB4 94 " (cutoff:3.500A) Processing sheet with id=323, first strand: chain 'B4' and resid 25 through 28 Processing sheet with id=324, first strand: chain 'B5' and resid 8 through 16 removed outlier: 7.343A pdb=" N ILEB5 128 " --> pdb=" O LEUB5 53 " (cutoff:3.500A) removed outlier: 5.117A pdb=" N LEUB5 53 " --> pdb=" O ILEB5 128 " (cutoff:3.500A) removed outlier: 7.342A pdb=" N HISB5 130 " --> pdb=" O LEUB5 51 " (cutoff:3.500A) removed outlier: 5.607A pdb=" N LEUB5 51 " --> pdb=" O HISB5 130 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N GLUB5 132 " --> pdb=" O VALB5 49 " (cutoff:3.500A) removed outlier: 4.833A pdb=" N VALB5 49 " --> pdb=" O GLUB5 132 " (cutoff:3.500A) removed outlier: 6.659A pdb=" N GLUB5 134 " --> pdb=" O GLYB5 47 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LEUB5 51 " --> pdb=" O ALAB5 94 " (cutoff:3.500A) Processing sheet with id=325, first strand: chain 'B5' and resid 26 through 28 Processing sheet with id=326, first strand: chain 'B6' and resid 8 through 15 removed outlier: 7.552A pdb=" N ILEB6 128 " --> pdb=" O LEUB6 53 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N LEUB6 53 " --> pdb=" O ILEB6 128 " (cutoff:3.500A) removed outlier: 7.741A pdb=" N HISB6 130 " --> pdb=" O LEUB6 51 " (cutoff:3.500A) removed outlier: 5.973A pdb=" N LEUB6 51 " --> pdb=" O HISB6 130 " (cutoff:3.500A) removed outlier: 7.059A pdb=" N GLUB6 132 " --> pdb=" O VALB6 49 " (cutoff:3.500A) removed outlier: 4.829A pdb=" N VALB6 49 " --> pdb=" O GLUB6 132 " (cutoff:3.500A) removed outlier: 6.795A pdb=" N GLUB6 134 " --> pdb=" O GLYB6 47 " (cutoff:3.500A) Processing sheet with id=327, first strand: chain 'B6' and resid 25 through 28 Processing sheet with id=328, first strand: chain 'B7' and resid 8 through 13 removed outlier: 3.547A pdb=" N LEUB7 131 " --> pdb=" O TRPB7 13 " (cutoff:3.500A) removed outlier: 7.058A pdb=" N GLUB7 132 " --> pdb=" O VALB7 49 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N VALB7 49 " --> pdb=" O GLUB7 132 " (cutoff:3.500A) removed outlier: 6.765A pdb=" N GLUB7 134 " --> pdb=" O GLYB7 47 " (cutoff:3.500A) Processing sheet with id=329, first strand: chain 'B7' and resid 25 through 28 Processing sheet with id=330, first strand: chain 'B7' and resid 54 through 55 removed outlier: 3.534A pdb=" N GLYB7 54 " --> pdb=" O ILEB7 128 " (cutoff:3.500A) 4224 hydrogen bonds defined for protein. 9900 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: 105.52 Time building geometry restraints manager: 46.29 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 41369 1.34 - 1.45: 21553 1.45 - 1.57: 84390 1.57 - 1.69: 0 1.69 - 1.81: 528 Bond restraints: 147840 Sorted by residual: bond pdb=" CG LEUAV 55 " pdb=" CD1 LEUAV 55 " ideal model delta sigma weight residual 1.521 1.460 0.061 3.30e-02 9.18e+02 3.40e+00 bond pdb=" CG LEU t 55 " pdb=" CD1 LEU t 55 " ideal model delta sigma weight residual 1.521 1.460 0.061 3.30e-02 9.18e+02 3.39e+00 bond pdb=" CG LEUA1 55 " pdb=" CD1 LEUA1 55 " ideal model delta sigma weight residual 1.521 1.460 0.061 3.30e-02 9.18e+02 3.39e+00 bond pdb=" CG LEUBR 55 " pdb=" CD1 LEUBR 55 " ideal model delta sigma weight residual 1.521 1.460 0.061 3.30e-02 9.18e+02 3.39e+00 bond pdb=" CG LEUAF 55 " pdb=" CD1 LEUAF 55 " ideal model delta sigma weight residual 1.521 1.460 0.061 3.30e-02 9.18e+02 3.38e+00 ... (remaining 147835 not shown) Histogram of bond angle deviations from ideal: 100.69 - 107.67: 4921 107.67 - 114.65: 90326 114.65 - 121.63: 67711 121.63 - 128.61: 37841 128.61 - 135.58: 1293 Bond angle restraints: 202092 Sorted by residual: angle pdb=" CA TRPA4 52 " pdb=" CB TRPA4 52 " pdb=" CG TRPA4 52 " ideal model delta sigma weight residual 113.60 122.45 -8.85 1.90e+00 2.77e-01 2.17e+01 angle pdb=" CA TRP u 52 " pdb=" CB TRP u 52 " pdb=" CG TRP u 52 " ideal model delta sigma weight residual 113.60 122.42 -8.82 1.90e+00 2.77e-01 2.16e+01 angle pdb=" CA TRPBY 52 " pdb=" CB TRPBY 52 " pdb=" CG TRPBY 52 " ideal model delta sigma weight residual 113.60 122.41 -8.81 1.90e+00 2.77e-01 2.15e+01 angle pdb=" CA TRP O 52 " pdb=" CB TRP O 52 " pdb=" CG TRP O 52 " ideal model delta sigma weight residual 113.60 122.41 -8.81 1.90e+00 2.77e-01 2.15e+01 angle pdb=" CA TRP 0 52 " pdb=" CB TRP 0 52 " pdb=" CG TRP 0 52 " ideal model delta sigma weight residual 113.60 122.41 -8.81 1.90e+00 2.77e-01 2.15e+01 ... (remaining 202087 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 13.71: 79508 13.71 - 27.43: 7087 27.43 - 41.14: 1339 41.14 - 54.85: 308 54.85 - 68.57: 66 Dihedral angle restraints: 88308 sinusoidal: 31284 harmonic: 57024 Sorted by residual: dihedral pdb=" CA HIS m 130 " pdb=" C HIS m 130 " pdb=" N LEU m 131 " pdb=" CA LEU m 131 " ideal model delta harmonic sigma weight residual 180.00 151.99 28.01 0 5.00e+00 4.00e-02 3.14e+01 dihedral pdb=" CA HISBK 130 " pdb=" C HISBK 130 " pdb=" N LEUBK 131 " pdb=" CA LEUBK 131 " ideal model delta harmonic sigma weight residual 180.00 151.99 28.01 0 5.00e+00 4.00e-02 3.14e+01 dihedral pdb=" CA HISA8 130 " pdb=" C HISA8 130 " pdb=" N LEUA8 131 " pdb=" CA LEUA8 131 " ideal model delta harmonic sigma weight residual 180.00 151.99 28.01 0 5.00e+00 4.00e-02 3.14e+01 ... (remaining 88305 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.046: 17860 0.046 - 0.091: 4648 0.091 - 0.137: 2265 0.137 - 0.183: 439 0.183 - 0.229: 132 Chirality restraints: 25344 Sorted by residual: chirality pdb=" CA TYRA7 96 " pdb=" N TYRA7 96 " pdb=" C TYRA7 96 " pdb=" CB TYRA7 96 " both_signs ideal model delta sigma weight residual False 2.51 2.28 0.23 2.00e-01 2.50e+01 1.31e+00 chirality pdb=" CA TYR l 96 " pdb=" N TYR l 96 " pdb=" C TYR l 96 " pdb=" CB TYR l 96 " both_signs ideal model delta sigma weight residual False 2.51 2.28 0.23 2.00e-01 2.50e+01 1.30e+00 chirality pdb=" CA TYR X 96 " pdb=" N TYR X 96 " pdb=" C TYR X 96 " pdb=" CB TYR X 96 " both_signs ideal model delta sigma weight residual False 2.51 2.28 0.23 2.00e-01 2.50e+01 1.29e+00 ... (remaining 25341 not shown) Planarity restraints: 24948 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CD ARGAN 48 " 0.311 9.50e-02 1.11e+02 1.40e-01 1.40e+01 pdb=" NE ARGAN 48 " -0.027 2.00e-02 2.50e+03 pdb=" CZ ARGAN 48 " 0.022 2.00e-02 2.50e+03 pdb=" NH1 ARGAN 48 " -0.011 2.00e-02 2.50e+03 pdb=" NH2 ARGAN 48 " 0.003 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARGBT 48 " 0.311 9.50e-02 1.11e+02 1.40e-01 1.40e+01 pdb=" NE ARGBT 48 " -0.027 2.00e-02 2.50e+03 pdb=" CZ ARGBT 48 " 0.022 2.00e-02 2.50e+03 pdb=" NH1 ARGBT 48 " -0.011 2.00e-02 2.50e+03 pdb=" NH2 ARGBT 48 " 0.003 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG d 48 " 0.311 9.50e-02 1.11e+02 1.40e-01 1.40e+01 pdb=" NE ARG d 48 " -0.027 2.00e-02 2.50e+03 pdb=" CZ ARG d 48 " 0.022 2.00e-02 2.50e+03 pdb=" NH1 ARG d 48 " -0.011 2.00e-02 2.50e+03 pdb=" NH2 ARG d 48 " 0.003 2.00e-02 2.50e+03 ... (remaining 24945 not shown) Histogram of nonbonded interaction distances: 0.45 - 1.34: 483 1.34 - 2.23: 1427 2.23 - 3.12: 112208 3.12 - 4.01: 333952 4.01 - 4.90: 598467 Warning: very small nonbonded interaction distances. Nonbonded interactions: 1046537 Sorted by model distance: nonbonded pdb=" N ILE s 2 " pdb=" CB PHEAZ 144 " model vdw 0.452 3.520 nonbonded pdb=" N ILE m 2 " pdb=" CB PHEAT 144 " model vdw 0.452 3.520 nonbonded pdb=" N ILEAK 2 " pdb=" CB PHEBN 144 " model vdw 0.452 3.520 nonbonded pdb=" N ILE G 2 " pdb=" CB PHE j 144 " model vdw 0.452 3.520 nonbonded pdb=" N ILEAQ 2 " pdb=" CB PHEBT 144 " model vdw 0.452 3.520 ... (remaining 1046532 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 'A0' selection = chain 'A1' selection = chain 'A2' selection = chain 'A3' selection = chain 'A4' selection = chain 'A5' selection = chain 'A6' selection = chain 'A7' selection = chain 'A8' selection = chain 'A9' selection = chain 'AA' selection = chain 'AB' selection = chain 'AC' selection = chain 'AD' selection = chain 'AE' selection = chain 'AF' selection = chain 'AG' selection = chain 'AH' selection = chain 'AI' selection = chain 'AJ' selection = chain 'AK' selection = chain 'AL' selection = chain 'AM' selection = chain 'AN' selection = chain 'AO' selection = chain 'AP' selection = chain 'AQ' selection = chain 'AR' selection = chain 'AS' selection = chain 'AT' selection = chain 'AU' selection = chain 'AV' selection = chain 'AW' selection = chain 'AX' selection = chain 'AY' selection = chain 'AZ' selection = chain 'B' selection = chain 'B0' selection = chain 'B1' selection = chain 'B2' selection = chain 'B3' selection = chain 'B4' selection = chain 'B5' selection = chain 'B6' selection = chain 'B7' selection = chain 'BA' selection = chain 'BB' selection = chain 'BC' selection = chain 'BD' selection = chain 'BE' selection = chain 'BF' selection = chain 'BG' selection = chain 'BH' selection = chain 'BI' selection = chain 'BJ' selection = chain 'BK' selection = chain 'BL' selection = chain 'BM' selection = chain 'BN' selection = chain 'BO' selection = chain 'BP' selection = chain 'BQ' selection = chain 'BR' selection = chain 'BS' selection = chain 'BT' selection = chain 'BU' selection = chain 'BV' selection = chain 'BW' selection = chain 'BX' selection = chain 'BY' selection = chain 'BZ' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = chain 'W' selection = chain 'X' selection = chain 'Y' selection = chain 'Z' selection = chain 'a' selection = chain 'b' selection = chain 'c' selection = chain 'd' selection = chain 'e' selection = chain 'f' selection = chain 'g' selection = chain 'h' selection = chain 'i' selection = chain 'j' selection = chain 'k' selection = chain 'l' selection = chain 'm' selection = chain 'n' selection = chain 'o' selection = chain 'p' selection = chain 'q' selection = chain 'r' selection = chain 's' selection = chain 't' selection = chain 'u' selection = chain 'v' selection = chain 'w' selection = chain 'x' selection = chain 'y' selection = chain 'z' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 7.080 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: 0.180 Extract box with map and model: 32.220 Check model and map are aligned: 1.620 Set scattering table: 1.040 Process input model: 347.420 Find NCS groups from input model: 8.800 Set up NCS constraints: 3.610 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: 0.030 Load rotamer database and sin/cos tables:2.540 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 404.550 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7970 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 : 0.004 0.061 147840 Z= 0.278 Angle : 0.967 15.598 202092 Z= 0.537 Chirality : 0.054 0.229 25344 Planarity : 0.009 0.140 24948 Dihedral : 11.497 68.569 51084 Min Nonbonded Distance : 0.452 Molprobity Statistics. All-atom Clashscore : 10.80 Ramachandran Plot: Outliers : 0.34 % Allowed : 4.02 % Favored : 95.63 % Rotamer: Outliers : 0.14 % Allowed : 0.97 % Favored : 98.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 16.67 % 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: -0.49 (0.06), residues: 19140 helix: -3.71 (0.08), residues: 1936 sheet: 0.10 (0.06), residues: 6116 loop : 0.22 (0.06), residues: 11088 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.048 0.005 TRPAG 52 HIS 0.006 0.002 HISAK 130 PHE 0.018 0.002 PHE d 144 TYR 0.032 0.007 TYRAJ 96 ARG 0.025 0.004 ARGAN 48 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 38280 Ramachandran restraints generated. 19140 Oldfield, 0 Emsley, 19140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 38280 Ramachandran restraints generated. 19140 Oldfield, 0 Emsley, 19140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 5458 residues out of total 15840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 5436 time to evaluate : 12.014 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 71 GLN cc_start: 0.9101 (tp40) cc_final: 0.8882 (tp40) REVERT: A 98 GLU cc_start: 0.7790 (tp30) cc_final: 0.7382 (tp30) REVERT: B 52 TRP cc_start: 0.7848 (t60) cc_final: 0.7425 (t60) REVERT: C 12 LYS cc_start: 0.8440 (mttt) cc_final: 0.7484 (mttt) REVERT: C 95 MET cc_start: 0.7914 (ttt) cc_final: 0.7422 (ttp) REVERT: D 8 TYR cc_start: 0.8460 (m-80) cc_final: 0.8195 (m-80) REVERT: D 12 LYS cc_start: 0.8986 (mttt) cc_final: 0.8722 (ptpp) REVERT: D 71 GLN cc_start: 0.8963 (tp40) cc_final: 0.8719 (tp40) REVERT: D 78 PHE cc_start: 0.8537 (m-80) cc_final: 0.8254 (m-80) REVERT: E 5 TRP cc_start: 0.8518 (m-10) cc_final: 0.8184 (m-10) REVERT: E 52 TRP cc_start: 0.8514 (OUTLIER) cc_final: 0.7935 (t60) REVERT: G 5 TRP cc_start: 0.8107 (m-90) cc_final: 0.7745 (m-90) REVERT: G 71 GLN cc_start: 0.9067 (tp40) cc_final: 0.8689 (tp40) REVERT: G 72 THR cc_start: 0.8423 (p) cc_final: 0.8207 (t) REVERT: I 52 TRP cc_start: 0.8328 (t60) cc_final: 0.7933 (t60) REVERT: I 115 TYR cc_start: 0.6448 (m-80) cc_final: 0.6191 (m-80) REVERT: I 132 GLU cc_start: 0.7097 (mt-10) cc_final: 0.6560 (mt-10) REVERT: J 5 TRP cc_start: 0.7762 (m-10) cc_final: 0.7498 (m-10) REVERT: J 52 TRP cc_start: 0.7502 (t60) cc_final: 0.6969 (t60) REVERT: J 77 SER cc_start: 0.8282 (p) cc_final: 0.7522 (t) REVERT: J 142 ASP cc_start: 0.7634 (p0) cc_final: 0.7329 (p0) REVERT: K 39 GLU cc_start: 0.8194 (mm-30) cc_final: 0.7987 (mm-30) REVERT: K 52 TRP cc_start: 0.8357 (OUTLIER) cc_final: 0.7910 (t60) REVERT: K 117 TYR cc_start: 0.7848 (t80) cc_final: 0.7470 (t80) REVERT: L 82 LEU cc_start: 0.8745 (mt) cc_final: 0.8195 (tt) REVERT: L 87 ASN cc_start: 0.7979 (p0) cc_final: 0.7772 (p0) REVERT: M 5 TRP cc_start: 0.8042 (m-90) cc_final: 0.7827 (m-90) REVERT: N 5 TRP cc_start: 0.7979 (m-90) cc_final: 0.7117 (m-90) REVERT: O 52 TRP cc_start: 0.8388 (t60) cc_final: 0.8110 (t60) REVERT: O 115 TYR cc_start: 0.6716 (m-80) cc_final: 0.6432 (m-80) REVERT: O 132 GLU cc_start: 0.7177 (mt-10) cc_final: 0.6694 (mt-10) REVERT: P 52 TRP cc_start: 0.7571 (t60) cc_final: 0.7008 (t60) REVERT: P 77 SER cc_start: 0.8266 (p) cc_final: 0.7545 (t) REVERT: P 140 PHE cc_start: 0.6765 (m-80) cc_final: 0.6424 (m-80) REVERT: Q 8 TYR cc_start: 0.8827 (m-80) cc_final: 0.8446 (m-80) REVERT: Q 52 TRP cc_start: 0.8400 (OUTLIER) cc_final: 0.7897 (t60) REVERT: Q 72 THR cc_start: 0.8196 (p) cc_final: 0.7898 (p) REVERT: R 82 LEU cc_start: 0.8840 (mt) cc_final: 0.8312 (tt) REVERT: R 87 ASN cc_start: 0.8249 (p0) cc_final: 0.7956 (p0) REVERT: S 5 TRP cc_start: 0.8174 (m-90) cc_final: 0.7678 (m-90) REVERT: U 12 LYS cc_start: 0.8650 (mttt) cc_final: 0.8185 (mttm) REVERT: U 52 TRP cc_start: 0.8452 (t60) cc_final: 0.8042 (t60) REVERT: U 115 TYR cc_start: 0.6636 (m-80) cc_final: 0.6384 (m-80) REVERT: V 52 TRP cc_start: 0.7445 (t60) cc_final: 0.6899 (t60) REVERT: V 71 GLN cc_start: 0.8572 (tp40) cc_final: 0.8349 (tp40) REVERT: V 77 SER cc_start: 0.8282 (p) cc_final: 0.7571 (t) REVERT: V 140 PHE cc_start: 0.6525 (m-80) cc_final: 0.6148 (m-80) REVERT: W 8 TYR cc_start: 0.8897 (m-80) cc_final: 0.8684 (m-10) REVERT: W 52 TRP cc_start: 0.8488 (OUTLIER) cc_final: 0.7893 (t60) REVERT: X 82 LEU cc_start: 0.8871 (mt) cc_final: 0.8315 (tt) REVERT: X 87 ASN cc_start: 0.8314 (p0) cc_final: 0.8096 (p0) REVERT: Y 5 TRP cc_start: 0.8174 (m-90) cc_final: 0.7742 (m-90) REVERT: Y 71 GLN cc_start: 0.9120 (tp40) cc_final: 0.8906 (tp40) REVERT: Z 2 ILE cc_start: 0.7929 (mt) cc_final: 0.7721 (mt) REVERT: 0 117 TYR cc_start: 0.7933 (t80) cc_final: 0.7210 (t80) REVERT: 1 8 TYR cc_start: 0.8112 (m-80) cc_final: 0.7899 (m-10) REVERT: 1 71 GLN cc_start: 0.8721 (tp40) cc_final: 0.8440 (tp40) REVERT: 1 77 SER cc_start: 0.8322 (p) cc_final: 0.7636 (t) REVERT: 1 79 GLN cc_start: 0.8722 (mt0) cc_final: 0.8300 (mt0) REVERT: 1 140 PHE cc_start: 0.6841 (m-80) cc_final: 0.6332 (m-80) REVERT: 1 142 ASP cc_start: 0.7455 (p0) cc_final: 0.7183 (p0) REVERT: 2 6 THR cc_start: 0.8074 (p) cc_final: 0.7859 (p) REVERT: 2 8 TYR cc_start: 0.8888 (m-80) cc_final: 0.8495 (m-10) REVERT: 2 52 TRP cc_start: 0.8366 (OUTLIER) cc_final: 0.7836 (t60) REVERT: 2 72 THR cc_start: 0.8397 (p) cc_final: 0.8174 (p) REVERT: 2 117 TYR cc_start: 0.7980 (t80) cc_final: 0.7370 (t80) REVERT: 3 72 THR cc_start: 0.8635 (p) cc_final: 0.8381 (m) REVERT: 3 82 LEU cc_start: 0.8792 (mt) cc_final: 0.8234 (tt) REVERT: 3 87 ASN cc_start: 0.8205 (p0) cc_final: 0.7840 (p0) REVERT: 4 5 TRP cc_start: 0.8238 (m-90) cc_final: 0.7668 (m-90) REVERT: 5 5 TRP cc_start: 0.8324 (m-90) cc_final: 0.8088 (m-90) REVERT: 5 115 TYR cc_start: 0.7451 (m-80) cc_final: 0.7192 (m-80) REVERT: 6 12 LYS cc_start: 0.8664 (mttt) cc_final: 0.8395 (mttm) REVERT: 6 95 MET cc_start: 0.8139 (ttt) cc_final: 0.7873 (ttp) REVERT: 6 117 TYR cc_start: 0.8026 (t80) cc_final: 0.7269 (t80) REVERT: 7 8 TYR cc_start: 0.8136 (m-80) cc_final: 0.7917 (m-10) REVERT: 7 77 SER cc_start: 0.8398 (p) cc_final: 0.7789 (t) REVERT: 7 140 PHE cc_start: 0.6607 (m-80) cc_final: 0.6169 (m-80) REVERT: 8 8 TYR cc_start: 0.8955 (m-80) cc_final: 0.8728 (m-10) REVERT: 8 52 TRP cc_start: 0.8439 (OUTLIER) cc_final: 0.7981 (t60) REVERT: 8 72 THR cc_start: 0.8322 (p) cc_final: 0.8040 (p) REVERT: 9 72 THR cc_start: 0.8597 (p) cc_final: 0.8370 (m) REVERT: 9 82 LEU cc_start: 0.8940 (mt) cc_final: 0.8241 (tt) REVERT: 9 87 ASN cc_start: 0.8333 (p0) cc_final: 0.8095 (p0) REVERT: a 5 TRP cc_start: 0.8172 (m-90) cc_final: 0.7711 (m-90) REVERT: a 39 GLU cc_start: 0.8760 (mm-30) cc_final: 0.8495 (mp0) REVERT: a 71 GLN cc_start: 0.9143 (tp40) cc_final: 0.8911 (tp40) REVERT: c 24 VAL cc_start: 0.9100 (t) cc_final: 0.8821 (p) REVERT: c 52 TRP cc_start: 0.8646 (t60) cc_final: 0.7983 (t60) REVERT: d 8 TYR cc_start: 0.8274 (m-80) cc_final: 0.7950 (m-80) REVERT: d 71 GLN cc_start: 0.8736 (tp40) cc_final: 0.8431 (tp40) REVERT: d 77 SER cc_start: 0.8453 (p) cc_final: 0.7809 (t) REVERT: d 140 PHE cc_start: 0.6740 (m-80) cc_final: 0.6236 (m-80) REVERT: e 8 TYR cc_start: 0.8998 (m-80) cc_final: 0.8797 (m-10) REVERT: e 52 TRP cc_start: 0.8389 (OUTLIER) cc_final: 0.7827 (t60) REVERT: e 117 TYR cc_start: 0.8189 (t80) cc_final: 0.7488 (t80) REVERT: f 17 CYS cc_start: 0.7944 (p) cc_final: 0.7504 (p) REVERT: f 82 LEU cc_start: 0.8868 (mt) cc_final: 0.8148 (tt) REVERT: f 87 ASN cc_start: 0.8474 (p0) cc_final: 0.8164 (p0) REVERT: f 128 ILE cc_start: 0.9043 (mt) cc_final: 0.8812 (mt) REVERT: g 5 TRP cc_start: 0.8284 (m-90) cc_final: 0.7637 (m-90) REVERT: g 71 GLN cc_start: 0.9059 (tp40) cc_final: 0.8833 (tp40) REVERT: h 2 ILE cc_start: 0.7885 (mt) cc_final: 0.7647 (mt) REVERT: h 52 TRP cc_start: 0.7903 (t60) cc_final: 0.7626 (t60) REVERT: i 24 VAL cc_start: 0.9072 (t) cc_final: 0.8840 (p) REVERT: i 52 TRP cc_start: 0.8660 (t60) cc_final: 0.8131 (t60) REVERT: i 65 SER cc_start: 0.8617 (m) cc_final: 0.8416 (p) REVERT: i 117 TYR cc_start: 0.8181 (t80) cc_final: 0.7596 (t80) REVERT: j 8 TYR cc_start: 0.8395 (m-80) cc_final: 0.8130 (m-80) REVERT: j 77 SER cc_start: 0.8454 (p) cc_final: 0.7692 (t) REVERT: j 140 PHE cc_start: 0.8257 (m-80) cc_final: 0.7673 (m-80) REVERT: k 8 TYR cc_start: 0.9066 (m-80) cc_final: 0.8772 (m-10) REVERT: k 52 TRP cc_start: 0.8434 (OUTLIER) cc_final: 0.7916 (t60) REVERT: k 71 GLN cc_start: 0.8920 (tp40) cc_final: 0.8694 (mm-40) REVERT: k 72 THR cc_start: 0.8296 (p) cc_final: 0.8056 (p) REVERT: l 17 CYS cc_start: 0.7793 (p) cc_final: 0.7493 (p) REVERT: m 98 GLU cc_start: 0.7752 (tp30) cc_final: 0.7535 (tp30) REVERT: o 52 TRP cc_start: 0.8634 (t60) cc_final: 0.8044 (t60) REVERT: o 65 SER cc_start: 0.8633 (m) cc_final: 0.8419 (p) REVERT: p 8 TYR cc_start: 0.8429 (m-80) cc_final: 0.8218 (m-80) REVERT: p 48 ARG cc_start: 0.7528 (mtt90) cc_final: 0.7309 (mtt-85) REVERT: p 71 GLN cc_start: 0.8942 (tp40) cc_final: 0.8579 (tp40) REVERT: p 77 SER cc_start: 0.8729 (p) cc_final: 0.8243 (t) REVERT: q 52 TRP cc_start: 0.8511 (OUTLIER) cc_final: 0.8009 (t60) REVERT: r 17 CYS cc_start: 0.7783 (p) cc_final: 0.7446 (p) REVERT: r 128 ILE cc_start: 0.9123 (mt) cc_final: 0.8903 (mt) REVERT: s 39 GLU cc_start: 0.8672 (mm-30) cc_final: 0.8421 (mp0) REVERT: s 98 GLU cc_start: 0.7808 (tp30) cc_final: 0.7539 (tp30) REVERT: t 52 TRP cc_start: 0.7873 (t60) cc_final: 0.7593 (t60) REVERT: u 65 SER cc_start: 0.8595 (m) cc_final: 0.8252 (p) REVERT: u 117 TYR cc_start: 0.8179 (t80) cc_final: 0.7394 (t80) REVERT: v 8 TYR cc_start: 0.8399 (m-80) cc_final: 0.8108 (m-80) REVERT: w 52 TRP cc_start: 0.8426 (OUTLIER) cc_final: 0.7843 (t60) REVERT: y 39 GLU cc_start: 0.8760 (mm-30) cc_final: 0.8465 (mp0) REVERT: y 98 GLU cc_start: 0.7776 (tp30) cc_final: 0.7312 (tp30) REVERT: z 128 ILE cc_start: 0.9289 (mt) cc_final: 0.9058 (mt) REVERT: AA 52 TRP cc_start: 0.8801 (t60) cc_final: 0.8199 (t60) REVERT: AA 65 SER cc_start: 0.8610 (m) cc_final: 0.8322 (p) REVERT: AA 71 GLN cc_start: 0.8934 (tp40) cc_final: 0.8699 (mm-40) REVERT: AA 117 TYR cc_start: 0.8256 (t80) cc_final: 0.8043 (t80) REVERT: AB 8 TYR cc_start: 0.8460 (m-80) cc_final: 0.8150 (m-10) REVERT: AB 12 LYS cc_start: 0.8866 (mttt) cc_final: 0.8653 (ptpp) REVERT: AC 8 TYR cc_start: 0.9139 (m-80) cc_final: 0.8908 (m-10) REVERT: AC 52 TRP cc_start: 0.8341 (OUTLIER) cc_final: 0.7768 (t60) REVERT: AE 84 VAL cc_start: 0.9284 (t) cc_final: 0.9050 (m) REVERT: AE 98 GLU cc_start: 0.7932 (tp30) cc_final: 0.7572 (tp30) REVERT: AF 52 TRP cc_start: 0.7930 (t60) cc_final: 0.7704 (t60) REVERT: AF 87 ASN cc_start: 0.8908 (p0) cc_final: 0.8673 (p0) REVERT: AH 12 LYS cc_start: 0.8890 (mttt) cc_final: 0.8545 (mtpt) REVERT: AH 71 GLN cc_start: 0.9041 (tp40) cc_final: 0.8710 (tp40) REVERT: AH 78 PHE cc_start: 0.8509 (m-80) cc_final: 0.8149 (m-80) REVERT: AI 5 TRP cc_start: 0.8283 (m-10) cc_final: 0.7767 (m-10) REVERT: AI 8 TYR cc_start: 0.9130 (m-80) cc_final: 0.8814 (m-10) REVERT: AI 52 TRP cc_start: 0.8507 (OUTLIER) cc_final: 0.8003 (t60) REVERT: AK 48 ARG cc_start: 0.7463 (mtt90) cc_final: 0.7253 (mtt-85) REVERT: AK 71 GLN cc_start: 0.8953 (tp40) cc_final: 0.8714 (tp40) REVERT: AK 78 PHE cc_start: 0.8637 (m-80) cc_final: 0.8250 (m-80) REVERT: AK 98 GLU cc_start: 0.8004 (tp30) cc_final: 0.7551 (tp30) REVERT: AL 87 ASN cc_start: 0.8843 (p0) cc_final: 0.8614 (p0) REVERT: AM 12 LYS cc_start: 0.8321 (mttt) cc_final: 0.7583 (mttt) REVERT: AM 71 GLN cc_start: 0.9015 (tp40) cc_final: 0.8798 (mm-40) REVERT: AM 72 THR cc_start: 0.7847 (p) cc_final: 0.7646 (t) REVERT: AM 95 MET cc_start: 0.7821 (ttt) cc_final: 0.7412 (ttp) REVERT: AM 117 TYR cc_start: 0.8355 (t80) cc_final: 0.7744 (t80) REVERT: AN 8 TYR cc_start: 0.8490 (m-80) cc_final: 0.8263 (m-10) REVERT: AN 9 SER cc_start: 0.9150 (p) cc_final: 0.8888 (m) REVERT: AN 12 LYS cc_start: 0.9041 (mttt) cc_final: 0.8645 (mtpt) REVERT: AN 71 GLN cc_start: 0.9002 (tp40) cc_final: 0.8796 (tp40) REVERT: AO 8 TYR cc_start: 0.9175 (m-80) cc_final: 0.8577 (m-10) REVERT: AO 104 THR cc_start: 0.8304 (m) cc_final: 0.7936 (p) REVERT: AP 115 TYR cc_start: 0.7561 (m-80) cc_final: 0.7338 (m-80) REVERT: AQ 48 ARG cc_start: 0.7633 (mtt90) cc_final: 0.7359 (mtt-85) REVERT: AQ 77 SER cc_start: 0.8450 (p) cc_final: 0.7700 (t) REVERT: AQ 98 GLU cc_start: 0.8015 (tp30) cc_final: 0.7612 (tp30) REVERT: AS 95 MET cc_start: 0.7696 (ttt) cc_final: 0.7389 (ttp) REVERT: AT 12 LYS cc_start: 0.9041 (mttt) cc_final: 0.8701 (mtmt) REVERT: AT 71 GLN cc_start: 0.9048 (tp40) cc_final: 0.8740 (tp40) REVERT: AU 8 TYR cc_start: 0.9211 (m-80) cc_final: 0.8932 (m-10) REVERT: AU 52 TRP cc_start: 0.8473 (OUTLIER) cc_final: 0.7988 (t60) REVERT: AV 64 LYS cc_start: 0.8254 (mttt) cc_final: 0.7862 (mtmt) REVERT: AW 48 ARG cc_start: 0.7623 (mtt90) cc_final: 0.7294 (mtt-85) REVERT: AW 77 SER cc_start: 0.8519 (p) cc_final: 0.7959 (t) REVERT: AW 84 VAL cc_start: 0.9222 (t) cc_final: 0.8967 (m) REVERT: AW 98 GLU cc_start: 0.8034 (tp30) cc_final: 0.7657 (tp30) REVERT: AY 39 GLU cc_start: 0.8370 (mm-30) cc_final: 0.8165 (mm-30) REVERT: AY 71 GLN cc_start: 0.9018 (tp40) cc_final: 0.8799 (mm-40) REVERT: AY 72 THR cc_start: 0.7785 (p) cc_final: 0.7565 (t) REVERT: AY 95 MET cc_start: 0.7698 (ttt) cc_final: 0.7386 (ttp) REVERT: AZ 9 SER cc_start: 0.9106 (p) cc_final: 0.8783 (m) REVERT: AZ 12 LYS cc_start: 0.9076 (mttt) cc_final: 0.8720 (mtmt) REVERT: AZ 71 GLN cc_start: 0.9096 (tp40) cc_final: 0.8692 (tp40) REVERT: A0 8 TYR cc_start: 0.9081 (m-80) cc_final: 0.8656 (m-10) REVERT: A0 52 TRP cc_start: 0.8359 (OUTLIER) cc_final: 0.7764 (t60) REVERT: A0 141 ASP cc_start: 0.8268 (m-30) cc_final: 0.7978 (m-30) REVERT: A1 64 LYS cc_start: 0.8270 (mttt) cc_final: 0.8060 (mttt) REVERT: A1 115 TYR cc_start: 0.7457 (m-80) cc_final: 0.7255 (m-80) REVERT: A2 77 SER cc_start: 0.8509 (p) cc_final: 0.7791 (t) REVERT: A2 98 GLU cc_start: 0.8026 (tp30) cc_final: 0.7689 (tp30) REVERT: A3 128 ILE cc_start: 0.9133 (mt) cc_final: 0.8912 (mt) REVERT: A4 39 GLU cc_start: 0.8303 (mm-30) cc_final: 0.8090 (mm-30) REVERT: A4 95 MET cc_start: 0.7605 (ttt) cc_final: 0.7306 (ttp) REVERT: A5 8 TYR cc_start: 0.8447 (m-80) cc_final: 0.8245 (m-80) REVERT: A5 12 LYS cc_start: 0.8926 (mttt) cc_final: 0.8627 (mtmt) REVERT: A5 71 GLN cc_start: 0.9010 (tp40) cc_final: 0.8799 (tp40) REVERT: A6 8 TYR cc_start: 0.9234 (m-80) cc_final: 0.8785 (m-10) REVERT: A6 52 TRP cc_start: 0.8379 (OUTLIER) cc_final: 0.7766 (t60) REVERT: A6 104 THR cc_start: 0.8314 (m) cc_final: 0.7804 (p) REVERT: A6 117 TYR cc_start: 0.7608 (t80) cc_final: 0.7312 (t80) REVERT: A7 64 LYS cc_start: 0.8173 (mttt) cc_final: 0.7800 (mtpt) REVERT: A8 77 SER cc_start: 0.8471 (p) cc_final: 0.7644 (t) REVERT: A8 79 GLN cc_start: 0.8733 (mt0) cc_final: 0.8222 (mt0) REVERT: A8 131 LEU cc_start: 0.9556 (tp) cc_final: 0.9308 (tp) REVERT: A9 63 VAL cc_start: 0.9351 (t) cc_final: 0.9142 (t) REVERT: BA 95 MET cc_start: 0.7643 (ttt) cc_final: 0.7435 (ttm) REVERT: BA 128 ILE cc_start: 0.8896 (mt) cc_final: 0.8661 (mt) REVERT: BB 8 TYR cc_start: 0.8563 (m-80) cc_final: 0.8315 (m-80) REVERT: BB 12 LYS cc_start: 0.8911 (mttt) cc_final: 0.8554 (mtmt) REVERT: BC 8 TYR cc_start: 0.9132 (m-80) cc_final: 0.8871 (m-10) REVERT: BC 52 TRP cc_start: 0.8252 (OUTLIER) cc_final: 0.7804 (t60) REVERT: BC 117 TYR cc_start: 0.7459 (t80) cc_final: 0.7253 (t80) REVERT: BC 141 ASP cc_start: 0.8194 (m-30) cc_final: 0.7846 (m-30) REVERT: BD 64 LYS cc_start: 0.8217 (mttt) cc_final: 0.7784 (mtmt) REVERT: BE 77 SER cc_start: 0.8325 (p) cc_final: 0.7459 (t) REVERT: BE 79 GLN cc_start: 0.8576 (mt0) cc_final: 0.8145 (mt0) REVERT: BF 16 SER cc_start: 0.8803 (m) cc_final: 0.8572 (t) REVERT: BF 87 ASN cc_start: 0.8713 (p0) cc_final: 0.8233 (p0) REVERT: BG 95 MET cc_start: 0.7480 (ttt) cc_final: 0.7249 (ttm) REVERT: BG 128 ILE cc_start: 0.8821 (mt) cc_final: 0.8533 (mt) REVERT: BH 8 TYR cc_start: 0.8539 (m-80) cc_final: 0.8285 (m-80) REVERT: BH 12 LYS cc_start: 0.8874 (mttt) cc_final: 0.8514 (mtmt) REVERT: BH 32 LEU cc_start: 0.7964 (mt) cc_final: 0.7764 (mt) REVERT: BI 52 TRP cc_start: 0.8206 (OUTLIER) cc_final: 0.7754 (t60) REVERT: BJ 64 LYS cc_start: 0.8225 (mttt) cc_final: 0.7822 (mtmt) REVERT: BK 52 TRP cc_start: 0.7146 (t60) cc_final: 0.6743 (t60) REVERT: BK 77 SER cc_start: 0.8219 (p) cc_final: 0.7276 (t) REVERT: BL 65 SER cc_start: 0.8326 (m) cc_final: 0.7869 (p) REVERT: BL 87 ASN cc_start: 0.8706 (p0) cc_final: 0.8266 (p0) REVERT: BM 95 MET cc_start: 0.7658 (ttt) cc_final: 0.7406 (ttm) REVERT: BM 126 ASP cc_start: 0.8169 (m-30) cc_final: 0.7946 (m-30) REVERT: BN 8 TYR cc_start: 0.8561 (m-80) cc_final: 0.8276 (m-80) REVERT: BN 12 LYS cc_start: 0.8921 (mttt) cc_final: 0.8532 (mtmt) REVERT: BN 71 GLN cc_start: 0.8944 (tp40) cc_final: 0.8695 (tp40) REVERT: BN 116 LEU cc_start: 0.9065 (tt) cc_final: 0.8578 (tp) REVERT: BO 52 TRP cc_start: 0.8175 (OUTLIER) cc_final: 0.7630 (t60) REVERT: BQ 77 SER cc_start: 0.8266 (p) cc_final: 0.7199 (t) REVERT: BR 65 SER cc_start: 0.8231 (m) cc_final: 0.7955 (p) REVERT: BR 87 ASN cc_start: 0.8750 (p0) cc_final: 0.8271 (p0) REVERT: BT 12 LYS cc_start: 0.8751 (mttt) cc_final: 0.8428 (mtmt) REVERT: BT 116 LEU cc_start: 0.9081 (tt) cc_final: 0.8635 (tp) REVERT: BU 8 TYR cc_start: 0.9156 (m-80) cc_final: 0.8548 (m-10) REVERT: BU 12 LYS cc_start: 0.8325 (mttt) cc_final: 0.7994 (mtmt) REVERT: BU 52 TRP cc_start: 0.8075 (OUTLIER) cc_final: 0.7739 (t60) REVERT: BV 56 LEU cc_start: 0.9185 (pp) cc_final: 0.8895 (pt) REVERT: BW 52 TRP cc_start: 0.6897 (t60) cc_final: 0.6481 (t60) REVERT: BW 77 SER cc_start: 0.7892 (p) cc_final: 0.6994 (t) REVERT: BW 84 VAL cc_start: 0.9025 (t) cc_final: 0.8803 (p) REVERT: BX 87 ASN cc_start: 0.8630 (p0) cc_final: 0.8165 (p0) REVERT: BZ 8 TYR cc_start: 0.8530 (m-80) cc_final: 0.8239 (m-80) REVERT: B0 8 TYR cc_start: 0.9137 (m-80) cc_final: 0.8559 (m-10) REVERT: B0 12 LYS cc_start: 0.8431 (mttt) cc_final: 0.7969 (mtmt) REVERT: B0 52 TRP cc_start: 0.8015 (OUTLIER) cc_final: 0.7587 (t60) REVERT: B2 77 SER cc_start: 0.7886 (p) cc_final: 0.6764 (t) REVERT: B2 117 TYR cc_start: 0.8164 (t80) cc_final: 0.7668 (t80) REVERT: B3 65 SER cc_start: 0.8137 (m) cc_final: 0.7892 (p) REVERT: B3 87 ASN cc_start: 0.8524 (p0) cc_final: 0.8021 (p0) REVERT: B4 49 VAL cc_start: 0.8706 (t) cc_final: 0.8445 (t) REVERT: B5 8 TYR cc_start: 0.8464 (m-80) cc_final: 0.8220 (m-80) REVERT: B6 8 TYR cc_start: 0.8984 (m-80) cc_final: 0.8768 (m-10) REVERT: B6 52 TRP cc_start: 0.7895 (OUTLIER) cc_final: 0.7481 (t60) REVERT: B6 141 ASP cc_start: 0.7695 (m-30) cc_final: 0.7266 (m-30) outliers start: 22 outliers final: 0 residues processed: 5456 average time/residue: 1.1861 time to fit residues: 11601.3920 Evaluate side-chains 3444 residues out of total 15840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 3423 time to evaluate : 11.144 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1848 random chunks: chunk 1560 optimal weight: 7.9990 chunk 1400 optimal weight: 20.0000 chunk 777 optimal weight: 0.5980 chunk 478 optimal weight: 7.9990 chunk 944 optimal weight: 7.9990 chunk 748 optimal weight: 0.9980 chunk 1448 optimal weight: 3.9990 chunk 560 optimal weight: 20.0000 chunk 880 optimal weight: 4.9990 chunk 1078 optimal weight: 20.0000 chunk 1678 optimal weight: 2.9990 overall best weight: 2.7186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 43 GLN C 130 HIS E 130 HIS F 79 GLN G 135 HIS H 34 ASN I 43 GLN I 79 GLN I 130 HIS K 130 HIS L 79 GLN L 130 HIS ** M 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 135 HIS O 43 GLN O 130 HIS Q 43 GLN Q 130 HIS R 79 GLN R 107 GLN R 130 HIS S 135 HIS U 43 GLN U 130 HIS W 43 GLN W 130 HIS X 79 GLN X 130 HIS ** Y 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 135 HIS 0 79 GLN 0 130 HIS 2 130 HIS 3 79 GLN 3 107 GLN 3 130 HIS 4 135 HIS 6 130 HIS ** 7 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 130 HIS 9 79 GLN ** c 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 130 HIS ** d 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 130 HIS f 79 GLN f 107 GLN ** g 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 41 ASN i 43 GLN i 130 HIS ** j 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 130 HIS l 79 GLN ** m 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 41 ASN o 43 GLN ** o 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 130 HIS ** p 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 130 HIS r 79 GLN ** s 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 135 HIS ** u 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 130 HIS w 43 GLN w 130 HIS x 79 GLN ** y 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AA 43 GLN AA 130 HIS AC 43 GLN AC 130 HIS AD 79 GLN AG 43 GLN AG 130 HIS AI 130 HIS AJ 79 GLN AM 43 GLN AM 130 HIS ** AO 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 130 HIS AP 41 ASN AP 79 GLN AS 43 GLN AS 130 HIS AU 79 GLN AU 130 HIS AV 79 GLN AY 43 GLN AY 130 HIS ** A0 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A0 130 HIS A1 79 GLN A4 130 HIS A6 79 GLN A6 130 HIS A7 41 ASN A7 79 GLN BA 43 GLN BA 130 HIS BC 79 GLN BC 130 HIS BD 79 GLN BG 79 GLN BG 130 HIS BI 79 GLN BI 130 HIS BJ 79 GLN BK 79 GLN BM 130 HIS BO 79 GLN BO 130 HIS BP 79 GLN BS 79 GLN BS 130 HIS BU 130 HIS BV 79 GLN BW 79 GLN BY 79 GLN BY 130 HIS B0 43 GLN B0 130 HIS B1 79 GLN B4 79 GLN B4 130 HIS B6 43 GLN B6 130 HIS ** B7 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B7 79 GLN Total number of N/Q/H flips: 115 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8080 moved from start: 0.3289 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.073 147840 Z= 0.263 Angle : 0.689 8.345 202092 Z= 0.371 Chirality : 0.048 0.187 25344 Planarity : 0.004 0.047 24948 Dihedral : 7.182 29.208 20196 Min Nonbonded Distance : 2.056 Molprobity Statistics. All-atom Clashscore : 6.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.86 % Favored : 97.14 % Rotamer: Outliers : 0.01 % Allowed : 4.08 % Favored : 95.91 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 16.67 % 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: 0.15 (0.06), residues: 19140 helix: -3.18 (0.10), residues: 1760 sheet: -0.11 (0.06), residues: 6776 loop : 1.10 (0.07), residues: 10604 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.003 TRP b 5 HIS 0.005 0.001 HISB3 135 PHE 0.040 0.003 PHEAO 144 TYR 0.023 0.002 TYRB1 96 ARG 0.005 0.001 ARGBS 48 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 38280 Ramachandran restraints generated. 19140 Oldfield, 0 Emsley, 19140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 38280 Ramachandran restraints generated. 19140 Oldfield, 0 Emsley, 19140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4250 residues out of total 15840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 4249 time to evaluate : 12.151 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 21 GLU cc_start: 0.7990 (mp0) cc_final: 0.7658 (mt-10) REVERT: C 39 GLU cc_start: 0.7939 (mm-30) cc_final: 0.7675 (mm-30) REVERT: C 65 SER cc_start: 0.8813 (m) cc_final: 0.8346 (p) REVERT: C 95 MET cc_start: 0.7880 (ttt) cc_final: 0.7448 (ttp) REVERT: C 104 THR cc_start: 0.8652 (p) cc_final: 0.8439 (p) REVERT: C 107 GLN cc_start: 0.8363 (mt0) cc_final: 0.8127 (mt0) REVERT: D 8 TYR cc_start: 0.8448 (m-80) cc_final: 0.7881 (m-80) REVERT: D 107 GLN cc_start: 0.7572 (tp40) cc_final: 0.6956 (tp-100) REVERT: E 8 TYR cc_start: 0.9064 (m-10) cc_final: 0.8674 (m-10) REVERT: F 9 SER cc_start: 0.8570 (p) cc_final: 0.8336 (m) REVERT: G 12 LYS cc_start: 0.8847 (mttt) cc_final: 0.8563 (mtpt) REVERT: G 39 GLU cc_start: 0.8807 (mm-30) cc_final: 0.8593 (mp0) REVERT: G 71 GLN cc_start: 0.9257 (tp40) cc_final: 0.8982 (tp40) REVERT: G 117 TYR cc_start: 0.7930 (t80) cc_final: 0.7530 (t80) REVERT: I 12 LYS cc_start: 0.9135 (mttt) cc_final: 0.7983 (mttt) REVERT: I 57 PRO cc_start: 0.9313 (Cg_endo) cc_final: 0.9046 (Cg_exo) REVERT: I 132 GLU cc_start: 0.7851 (mt-10) cc_final: 0.7292 (mt-10) REVERT: I 137 ARG cc_start: 0.8045 (ttm-80) cc_final: 0.7790 (ttm-80) REVERT: J 107 GLN cc_start: 0.7561 (tp-100) cc_final: 0.7262 (tp-100) REVERT: J 117 TYR cc_start: 0.8051 (t80) cc_final: 0.7718 (t80) REVERT: J 140 PHE cc_start: 0.6755 (m-80) cc_final: 0.6551 (m-80) REVERT: J 147 VAL cc_start: 0.7858 (t) cc_final: 0.7553 (m) REVERT: K 5 TRP cc_start: 0.8515 (m-10) cc_final: 0.8082 (m-10) REVERT: K 56 LEU cc_start: 0.8936 (pp) cc_final: 0.8708 (tt) REVERT: L 82 LEU cc_start: 0.8714 (mt) cc_final: 0.8163 (tt) REVERT: L 95 MET cc_start: 0.7285 (ttp) cc_final: 0.7081 (ttp) REVERT: L 107 GLN cc_start: 0.8384 (mt0) cc_final: 0.7971 (mt0) REVERT: M 12 LYS cc_start: 0.8935 (mttt) cc_final: 0.8625 (mtpt) REVERT: M 35 GLU cc_start: 0.6350 (mp0) cc_final: 0.5355 (mp0) REVERT: O 132 GLU cc_start: 0.7620 (mt-10) cc_final: 0.7347 (mt-10) REVERT: P 107 GLN cc_start: 0.7580 (tp-100) cc_final: 0.7357 (tp-100) REVERT: P 115 TYR cc_start: 0.8134 (m-80) cc_final: 0.7845 (m-80) REVERT: P 140 PHE cc_start: 0.6746 (m-80) cc_final: 0.6429 (m-80) REVERT: Q 8 TYR cc_start: 0.8984 (m-80) cc_final: 0.8725 (m-80) REVERT: Q 56 LEU cc_start: 0.8879 (pp) cc_final: 0.8613 (tt) REVERT: S 35 GLU cc_start: 0.6394 (mp0) cc_final: 0.5410 (mp0) REVERT: U 66 CYS cc_start: 0.8944 (p) cc_final: 0.8686 (p) REVERT: V 140 PHE cc_start: 0.6983 (m-80) cc_final: 0.6459 (m-80) REVERT: W 8 TYR cc_start: 0.8961 (m-80) cc_final: 0.8673 (m-10) REVERT: W 12 LYS cc_start: 0.8590 (mtmt) cc_final: 0.8230 (mtmt) REVERT: W 107 GLN cc_start: 0.8486 (mt0) cc_final: 0.8254 (mt0) REVERT: Y 71 GLN cc_start: 0.9260 (tp40) cc_final: 0.8925 (tp40) REVERT: Y 134 GLU cc_start: 0.7787 (tt0) cc_final: 0.7552 (tt0) REVERT: 0 12 LYS cc_start: 0.9127 (mttt) cc_final: 0.8846 (mttp) REVERT: 0 24 VAL cc_start: 0.9059 (t) cc_final: 0.8841 (p) REVERT: 0 39 GLU cc_start: 0.7986 (mm-30) cc_final: 0.7720 (tm-30) REVERT: 1 71 GLN cc_start: 0.8717 (tp40) cc_final: 0.8514 (tp40) REVERT: 1 140 PHE cc_start: 0.6867 (m-80) cc_final: 0.6575 (m-80) REVERT: 2 39 GLU cc_start: 0.8030 (tp30) cc_final: 0.7606 (tp30) REVERT: 2 117 TYR cc_start: 0.7993 (t80) cc_final: 0.7411 (t80) REVERT: 2 126 ASP cc_start: 0.8428 (m-30) cc_final: 0.8068 (m-30) REVERT: 3 64 LYS cc_start: 0.7619 (mttt) cc_final: 0.7417 (mttt) REVERT: 3 95 MET cc_start: 0.7378 (ttt) cc_final: 0.7145 (ttp) REVERT: 3 126 ASP cc_start: 0.8067 (m-30) cc_final: 0.7505 (m-30) REVERT: 4 134 GLU cc_start: 0.7870 (tt0) cc_final: 0.7645 (tt0) REVERT: 5 5 TRP cc_start: 0.8283 (m-90) cc_final: 0.7936 (m-90) REVERT: 5 115 TYR cc_start: 0.7373 (m-80) cc_final: 0.7106 (m-80) REVERT: 6 12 LYS cc_start: 0.9095 (mttt) cc_final: 0.8862 (mttt) REVERT: 6 24 VAL cc_start: 0.9125 (t) cc_final: 0.8897 (p) REVERT: 7 8 TYR cc_start: 0.8407 (m-80) cc_final: 0.8155 (m-80) REVERT: 7 107 GLN cc_start: 0.7944 (tp40) cc_final: 0.7207 (mm-40) REVERT: 7 140 PHE cc_start: 0.6682 (m-80) cc_final: 0.6326 (m-80) REVERT: 8 117 TYR cc_start: 0.8118 (t80) cc_final: 0.7870 (t80) REVERT: 9 12 LYS cc_start: 0.8888 (mttt) cc_final: 0.8634 (mttp) REVERT: 9 82 LEU cc_start: 0.8765 (mt) cc_final: 0.8133 (tt) REVERT: a 71 GLN cc_start: 0.9250 (tp40) cc_final: 0.8889 (tp40) REVERT: a 95 MET cc_start: 0.8239 (ttt) cc_final: 0.7965 (ttm) REVERT: a 97 PRO cc_start: 0.9106 (Cg_endo) cc_final: 0.8598 (Cg_exo) REVERT: d 71 GLN cc_start: 0.8664 (tp40) cc_final: 0.8422 (tp40) REVERT: d 140 PHE cc_start: 0.6962 (m-80) cc_final: 0.6473 (m-80) REVERT: e 39 GLU cc_start: 0.7953 (tp30) cc_final: 0.7752 (tp30) REVERT: e 117 TYR cc_start: 0.8168 (t80) cc_final: 0.7474 (t80) REVERT: e 145 THR cc_start: 0.8653 (p) cc_final: 0.8206 (p) REVERT: f 12 LYS cc_start: 0.8830 (mtmt) cc_final: 0.8578 (mttp) REVERT: f 17 CYS cc_start: 0.7654 (p) cc_final: 0.7354 (p) REVERT: f 44 LEU cc_start: 0.7342 (mm) cc_final: 0.7127 (mm) REVERT: f 82 LEU cc_start: 0.8687 (mt) cc_final: 0.8036 (tt) REVERT: f 126 ASP cc_start: 0.7931 (m-30) cc_final: 0.7536 (m-30) REVERT: g 71 GLN cc_start: 0.9171 (tp40) cc_final: 0.8928 (tp40) REVERT: i 65 SER cc_start: 0.8706 (m) cc_final: 0.8411 (p) REVERT: i 71 GLN cc_start: 0.9003 (tp40) cc_final: 0.8797 (mm-40) REVERT: i 107 GLN cc_start: 0.8323 (mt0) cc_final: 0.7967 (mt0) REVERT: i 142 ASP cc_start: 0.7530 (p0) cc_final: 0.7180 (m-30) REVERT: j 8 TYR cc_start: 0.8514 (m-80) cc_final: 0.8170 (m-80) REVERT: j 107 GLN cc_start: 0.7573 (tp-100) cc_final: 0.7360 (mm-40) REVERT: k 8 TYR cc_start: 0.9175 (m-80) cc_final: 0.8383 (m-10) REVERT: k 72 THR cc_start: 0.8362 (p) cc_final: 0.8099 (p) REVERT: l 17 CYS cc_start: 0.7628 (p) cc_final: 0.7425 (p) REVERT: l 82 LEU cc_start: 0.8758 (mt) cc_final: 0.8155 (tt) REVERT: o 12 LYS cc_start: 0.9083 (mttt) cc_final: 0.8162 (mttp) REVERT: o 21 GLU cc_start: 0.7881 (mp0) cc_final: 0.7453 (mt-10) REVERT: o 39 GLU cc_start: 0.8018 (mm-30) cc_final: 0.7801 (mm-30) REVERT: o 65 SER cc_start: 0.8871 (m) cc_final: 0.8595 (p) REVERT: o 95 MET cc_start: 0.8248 (ttt) cc_final: 0.7729 (ttp) REVERT: o 107 GLN cc_start: 0.8375 (mt0) cc_final: 0.7966 (mt0) REVERT: p 8 TYR cc_start: 0.8563 (m-80) cc_final: 0.8287 (m-80) REVERT: p 71 GLN cc_start: 0.8830 (tp40) cc_final: 0.8555 (tp40) REVERT: p 140 PHE cc_start: 0.7420 (m-80) cc_final: 0.7025 (m-80) REVERT: q 8 TYR cc_start: 0.9010 (m-10) cc_final: 0.8439 (m-10) REVERT: r 9 SER cc_start: 0.8264 (p) cc_final: 0.7968 (m) REVERT: r 126 ASP cc_start: 0.8104 (m-30) cc_final: 0.7413 (m-30) REVERT: t 66 CYS cc_start: 0.8926 (p) cc_final: 0.8725 (p) REVERT: u 39 GLU cc_start: 0.7912 (mm-30) cc_final: 0.7531 (mm-30) REVERT: u 65 SER cc_start: 0.8756 (m) cc_final: 0.8390 (p) REVERT: u 107 GLN cc_start: 0.8409 (mt0) cc_final: 0.8044 (mt0) REVERT: v 8 TYR cc_start: 0.8549 (m-80) cc_final: 0.8129 (m-80) REVERT: v 140 PHE cc_start: 0.7477 (m-80) cc_final: 0.7257 (m-80) REVERT: w 39 GLU cc_start: 0.8126 (tp30) cc_final: 0.7734 (tm-30) REVERT: w 141 ASP cc_start: 0.8740 (m-30) cc_final: 0.8519 (m-30) REVERT: x 9 SER cc_start: 0.8371 (p) cc_final: 0.8128 (m) REVERT: x 104 THR cc_start: 0.7644 (m) cc_final: 0.7402 (p) REVERT: x 126 ASP cc_start: 0.8013 (m-30) cc_final: 0.7319 (m-30) REVERT: AA 12 LYS cc_start: 0.8958 (mttt) cc_final: 0.7914 (mttp) REVERT: AA 21 GLU cc_start: 0.7978 (mp0) cc_final: 0.7614 (mt-10) REVERT: AA 65 SER cc_start: 0.8866 (m) cc_final: 0.8478 (p) REVERT: AA 101 LYS cc_start: 0.8562 (ttmm) cc_final: 0.8267 (tttp) REVERT: AA 107 GLN cc_start: 0.8319 (mt0) cc_final: 0.7979 (mt0) REVERT: AB 8 TYR cc_start: 0.8477 (m-80) cc_final: 0.8235 (m-80) REVERT: AB 103 ILE cc_start: 0.8273 (tp) cc_final: 0.7934 (tt) REVERT: AB 107 GLN cc_start: 0.8040 (tp40) cc_final: 0.6997 (tp-100) REVERT: AC 5 TRP cc_start: 0.8325 (m-10) cc_final: 0.7750 (m-10) REVERT: AC 8 TYR cc_start: 0.9147 (m-80) cc_final: 0.8515 (m-10) REVERT: AC 39 GLU cc_start: 0.7903 (tp30) cc_final: 0.7661 (tm-30) REVERT: AC 103 ILE cc_start: 0.8030 (tp) cc_final: 0.7781 (tp) REVERT: AC 107 GLN cc_start: 0.8494 (mt0) cc_final: 0.8179 (mt0) REVERT: AD 12 LYS cc_start: 0.8698 (mttp) cc_final: 0.8468 (mttp) REVERT: AD 36 LEU cc_start: 0.8567 (mt) cc_final: 0.8353 (mt) REVERT: AD 126 ASP cc_start: 0.8137 (m-30) cc_final: 0.7526 (m-30) REVERT: AG 21 GLU cc_start: 0.7935 (mp0) cc_final: 0.7594 (mt-10) REVERT: AG 39 GLU cc_start: 0.8136 (mm-30) cc_final: 0.7747 (mm-30) REVERT: AG 65 SER cc_start: 0.8701 (m) cc_final: 0.8234 (p) REVERT: AG 107 GLN cc_start: 0.8332 (mt0) cc_final: 0.8080 (mt0) REVERT: AG 117 TYR cc_start: 0.8203 (t80) cc_final: 0.7482 (t80) REVERT: AH 71 GLN cc_start: 0.8994 (tp40) cc_final: 0.8639 (tp40) REVERT: AH 78 PHE cc_start: 0.8767 (m-80) cc_final: 0.8303 (m-80) REVERT: AH 107 GLN cc_start: 0.7942 (tp40) cc_final: 0.6880 (tp-100) REVERT: AI 5 TRP cc_start: 0.8035 (m-10) cc_final: 0.7531 (m-10) REVERT: AI 8 TYR cc_start: 0.9061 (m-80) cc_final: 0.8593 (m-10) REVERT: AI 12 LYS cc_start: 0.8762 (mtmt) cc_final: 0.8317 (mtmt) REVERT: AI 71 GLN cc_start: 0.9203 (mm-40) cc_final: 0.8940 (mm-40) REVERT: AI 141 ASP cc_start: 0.8617 (m-30) cc_final: 0.8397 (m-30) REVERT: AJ 35 GLU cc_start: 0.7728 (mt-10) cc_final: 0.7508 (mt-10) REVERT: AK 71 GLN cc_start: 0.9039 (tp40) cc_final: 0.8736 (tp40) REVERT: AM 12 LYS cc_start: 0.8811 (mttt) cc_final: 0.7870 (mttt) REVERT: AM 21 GLU cc_start: 0.7913 (mp0) cc_final: 0.7620 (mt-10) REVERT: AM 65 SER cc_start: 0.8862 (m) cc_final: 0.8422 (p) REVERT: AM 95 MET cc_start: 0.7900 (ttt) cc_final: 0.7485 (ttp) REVERT: AM 132 GLU cc_start: 0.8220 (mt-10) cc_final: 0.7711 (mm-30) REVERT: AN 8 TYR cc_start: 0.8510 (m-80) cc_final: 0.8167 (m-80) REVERT: AN 12 LYS cc_start: 0.8649 (mttt) cc_final: 0.8439 (mtpt) REVERT: AN 71 GLN cc_start: 0.8954 (tp40) cc_final: 0.8585 (tp40) REVERT: AN 134 GLU cc_start: 0.8293 (tt0) cc_final: 0.7816 (tt0) REVERT: AO 8 TYR cc_start: 0.9179 (m-80) cc_final: 0.8741 (m-80) REVERT: AO 65 SER cc_start: 0.8838 (m) cc_final: 0.8070 (p) REVERT: AP 12 LYS cc_start: 0.8960 (mtmt) cc_final: 0.8727 (mttp) REVERT: AP 126 ASP cc_start: 0.8075 (m-30) cc_final: 0.7650 (m-30) REVERT: AR 44 LEU cc_start: 0.7708 (mm) cc_final: 0.7483 (mm) REVERT: AS 12 LYS cc_start: 0.8871 (mttt) cc_final: 0.8437 (mttt) REVERT: AS 21 GLU cc_start: 0.8012 (mp0) cc_final: 0.7807 (mt-10) REVERT: AS 95 MET cc_start: 0.7795 (ttt) cc_final: 0.7353 (ttp) REVERT: AS 104 THR cc_start: 0.8811 (p) cc_final: 0.8525 (p) REVERT: AT 42 LYS cc_start: 0.8675 (ttmm) cc_final: 0.8134 (tmmt) REVERT: AT 71 GLN cc_start: 0.9017 (tp40) cc_final: 0.8634 (tp40) REVERT: AU 8 TYR cc_start: 0.9175 (m-80) cc_final: 0.8846 (m-80) REVERT: AV 9 SER cc_start: 0.8509 (p) cc_final: 0.8286 (m) REVERT: AV 64 LYS cc_start: 0.8272 (mttt) cc_final: 0.7819 (mtmt) REVERT: AX 95 MET cc_start: 0.7723 (tmm) cc_final: 0.7483 (tmm) REVERT: AY 39 GLU cc_start: 0.8436 (mm-30) cc_final: 0.8168 (mm-30) REVERT: AY 65 SER cc_start: 0.8900 (m) cc_final: 0.8410 (p) REVERT: AY 95 MET cc_start: 0.7881 (ttt) cc_final: 0.7468 (ttp) REVERT: AY 104 THR cc_start: 0.8800 (p) cc_final: 0.8473 (p) REVERT: AZ 42 LYS cc_start: 0.8617 (ttmt) cc_final: 0.8075 (tmmt) REVERT: AZ 71 GLN cc_start: 0.9038 (tp40) cc_final: 0.8638 (tp40) REVERT: A0 65 SER cc_start: 0.8582 (m) cc_final: 0.7672 (p) REVERT: A1 9 SER cc_start: 0.8548 (p) cc_final: 0.8257 (m) REVERT: A1 56 LEU cc_start: 0.9065 (pp) cc_final: 0.8855 (pt) REVERT: A1 64 LYS cc_start: 0.8251 (mttt) cc_final: 0.7994 (mttt) REVERT: A4 12 LYS cc_start: 0.8758 (mtmt) cc_final: 0.8353 (mttt) REVERT: A4 21 GLU cc_start: 0.7940 (mp0) cc_final: 0.7679 (mt-10) REVERT: A4 39 GLU cc_start: 0.8435 (mm-30) cc_final: 0.8022 (mm-30) REVERT: A4 95 MET cc_start: 0.7877 (ttt) cc_final: 0.7522 (ttp) REVERT: A5 8 TYR cc_start: 0.8579 (m-80) cc_final: 0.8376 (m-80) REVERT: A5 42 LYS cc_start: 0.8811 (ttmm) cc_final: 0.7983 (tmmt) REVERT: A5 107 GLN cc_start: 0.7389 (tp40) cc_final: 0.7115 (tp-100) REVERT: A5 134 GLU cc_start: 0.8299 (tt0) cc_final: 0.7985 (tt0) REVERT: A6 8 TYR cc_start: 0.9208 (m-80) cc_final: 0.8686 (m-80) REVERT: A6 65 SER cc_start: 0.8703 (m) cc_final: 0.7934 (p) REVERT: A7 9 SER cc_start: 0.8550 (p) cc_final: 0.8168 (m) REVERT: A8 8 TYR cc_start: 0.8300 (m-80) cc_final: 0.8083 (m-80) REVERT: A8 41 ASN cc_start: 0.6858 (m-40) cc_final: 0.6644 (m-40) REVERT: A8 77 SER cc_start: 0.8529 (p) cc_final: 0.7936 (t) REVERT: A8 79 GLN cc_start: 0.8647 (mt0) cc_final: 0.8097 (mt0) REVERT: A9 23 LYS cc_start: 0.8792 (mtmm) cc_final: 0.8555 (mttm) REVERT: A9 95 MET cc_start: 0.7853 (ttm) cc_final: 0.7583 (ttm) REVERT: BA 12 LYS cc_start: 0.8545 (mtmt) cc_final: 0.8282 (mttt) REVERT: BA 95 MET cc_start: 0.7783 (ttt) cc_final: 0.7484 (ttm) REVERT: BB 42 LYS cc_start: 0.8549 (ttmm) cc_final: 0.8043 (tmmt) REVERT: BB 107 GLN cc_start: 0.7432 (tp40) cc_final: 0.7163 (tp-100) REVERT: BB 134 GLU cc_start: 0.7841 (tt0) cc_final: 0.7476 (tt0) REVERT: BC 142 ASP cc_start: 0.7055 (t0) cc_final: 0.6785 (t70) REVERT: BD 9 SER cc_start: 0.8486 (p) cc_final: 0.8234 (m) REVERT: BD 64 LYS cc_start: 0.8270 (mttt) cc_final: 0.7987 (mtmt) REVERT: BD 101 LYS cc_start: 0.8795 (ttmt) cc_final: 0.8546 (ttmt) REVERT: BE 41 ASN cc_start: 0.7740 (t0) cc_final: 0.7513 (t0) REVERT: BE 77 SER cc_start: 0.8518 (p) cc_final: 0.8007 (t) REVERT: BE 79 GLN cc_start: 0.8689 (mt0) cc_final: 0.8259 (mt0) REVERT: BF 23 LYS cc_start: 0.8691 (mtmm) cc_final: 0.8458 (mtmm) REVERT: BF 107 GLN cc_start: 0.8454 (mt0) cc_final: 0.7971 (mt0) REVERT: BG 25 THR cc_start: 0.9298 (m) cc_final: 0.9035 (p) REVERT: BG 95 MET cc_start: 0.7693 (ttt) cc_final: 0.7337 (ttm) REVERT: BH 42 LYS cc_start: 0.8677 (ttmm) cc_final: 0.8207 (tmmt) REVERT: BH 107 GLN cc_start: 0.7608 (tp40) cc_final: 0.7289 (tp-100) REVERT: BH 134 GLU cc_start: 0.8121 (tt0) cc_final: 0.7872 (tt0) REVERT: BI 65 SER cc_start: 0.8603 (m) cc_final: 0.8211 (p) REVERT: BJ 9 SER cc_start: 0.8646 (p) cc_final: 0.8318 (m) REVERT: BK 77 SER cc_start: 0.8391 (p) cc_final: 0.7823 (t) REVERT: BK 79 GLN cc_start: 0.8669 (mt0) cc_final: 0.8428 (mt0) REVERT: BM 95 MET cc_start: 0.7841 (ttt) cc_final: 0.7616 (ttm) REVERT: BM 134 GLU cc_start: 0.6105 (mt-10) cc_final: 0.5879 (mt-10) REVERT: BN 8 TYR cc_start: 0.8602 (m-80) cc_final: 0.8356 (m-80) REVERT: BN 42 LYS cc_start: 0.8725 (ttmm) cc_final: 0.8150 (tmmt) REVERT: BN 71 GLN cc_start: 0.9011 (tp40) cc_final: 0.8624 (tp40) REVERT: BN 107 GLN cc_start: 0.7675 (tp40) cc_final: 0.7371 (tp-100) REVERT: BN 134 GLU cc_start: 0.8059 (tt0) cc_final: 0.7825 (tt0) REVERT: BO 8 TYR cc_start: 0.9067 (m-10) cc_final: 0.8783 (m-80) REVERT: BO 65 SER cc_start: 0.8633 (m) cc_final: 0.8310 (p) REVERT: BP 9 SER cc_start: 0.8683 (p) cc_final: 0.8425 (m) REVERT: BQ 77 SER cc_start: 0.8384 (p) cc_final: 0.7748 (t) REVERT: BR 95 MET cc_start: 0.7641 (ttp) cc_final: 0.7363 (ttp) REVERT: BR 104 THR cc_start: 0.8046 (p) cc_final: 0.7343 (p) REVERT: BR 107 GLN cc_start: 0.8386 (mt0) cc_final: 0.7708 (mp10) REVERT: BS 117 TYR cc_start: 0.8053 (t80) cc_final: 0.7469 (t80) REVERT: BT 42 LYS cc_start: 0.8636 (ttmm) cc_final: 0.8212 (tmmt) REVERT: BT 134 GLU cc_start: 0.8042 (tt0) cc_final: 0.7758 (tt0) REVERT: BU 8 TYR cc_start: 0.9086 (m-80) cc_final: 0.8615 (m-80) REVERT: BU 12 LYS cc_start: 0.8884 (mttt) cc_final: 0.8168 (mtmt) REVERT: BW 77 SER cc_start: 0.8459 (p) cc_final: 0.7833 (t) REVERT: BX 71 GLN cc_start: 0.8231 (mm-40) cc_final: 0.7907 (mt0) REVERT: BY 12 LYS cc_start: 0.8387 (mtmt) cc_final: 0.8175 (mttt) REVERT: BY 21 GLU cc_start: 0.7862 (mp0) cc_final: 0.7598 (mt-10) REVERT: BY 25 THR cc_start: 0.9267 (m) cc_final: 0.9002 (p) REVERT: BY 39 GLU cc_start: 0.8532 (mm-30) cc_final: 0.8270 (mm-30) REVERT: BY 49 VAL cc_start: 0.8839 (t) cc_final: 0.8633 (t) REVERT: BZ 42 LYS cc_start: 0.8593 (ttmm) cc_final: 0.8132 (tmmt) REVERT: B0 8 TYR cc_start: 0.9099 (m-80) cc_final: 0.8570 (m-80) REVERT: B0 106 GLU cc_start: 0.8637 (tm-30) cc_final: 0.8275 (tm-30) REVERT: B0 142 ASP cc_start: 0.6561 (t0) cc_final: 0.6281 (t70) REVERT: B1 9 SER cc_start: 0.8652 (p) cc_final: 0.8409 (m) REVERT: B1 12 LYS cc_start: 0.8858 (mtmm) cc_final: 0.8606 (mttp) REVERT: B2 77 SER cc_start: 0.8348 (p) cc_final: 0.7519 (t) REVERT: B2 79 GLN cc_start: 0.8638 (mt0) cc_final: 0.8053 (mt0) REVERT: B2 117 TYR cc_start: 0.8106 (t80) cc_final: 0.7708 (t80) REVERT: B3 115 TYR cc_start: 0.7651 (m-80) cc_final: 0.7428 (m-80) REVERT: B4 39 GLU cc_start: 0.8496 (mm-30) cc_final: 0.8228 (mm-30) REVERT: B5 42 LYS cc_start: 0.8673 (ttmm) cc_final: 0.8410 (tmmt) REVERT: B5 134 GLU cc_start: 0.7976 (tt0) cc_final: 0.7648 (tt0) outliers start: 1 outliers final: 1 residues processed: 4250 average time/residue: 1.1509 time to fit residues: 8669.1339 Evaluate side-chains 3406 residues out of total 15840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 3405 time to evaluate : 12.079 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1848 random chunks: chunk 932 optimal weight: 6.9990 chunk 520 optimal weight: 6.9990 chunk 1396 optimal weight: 9.9990 chunk 1142 optimal weight: 9.9990 chunk 462 optimal weight: 10.0000 chunk 1681 optimal weight: 2.9990 chunk 1816 optimal weight: 2.9990 chunk 1497 optimal weight: 10.0000 chunk 1667 optimal weight: 0.9980 chunk 573 optimal weight: 9.9990 chunk 1348 optimal weight: 10.0000 overall best weight: 4.1988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 79 GLN P 79 GLN R 107 GLN V 135 HIS ** 0 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 107 GLN ** 6 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 135 HIS f 107 GLN ** m 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 107 GLN ** u 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AV 41 ASN ** AW 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A4 71 GLN A9 71 GLN BB 79 GLN ** BC 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BC 135 HIS BG 71 GLN ** BI 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BI 135 HIS BM 71 GLN ** BN 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BN 79 GLN BO 41 ASN ** BO 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BQ 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BU 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B6 79 GLN ** B7 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8213 moved from start: 0.4374 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.050 147840 Z= 0.331 Angle : 0.703 9.128 202092 Z= 0.376 Chirality : 0.048 0.210 25344 Planarity : 0.004 0.049 24948 Dihedral : 7.000 27.977 20196 Min Nonbonded Distance : 2.141 Molprobity Statistics. All-atom Clashscore : 8.31 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.14 % Favored : 95.86 % Rotamer: Outliers : 0.00 % Allowed : 5.11 % Favored : 94.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 16.67 % 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: -0.16 (0.06), residues: 19140 helix: -3.28 (0.10), residues: 1760 sheet: -0.29 (0.07), residues: 5764 loop : 0.71 (0.06), residues: 11616 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.003 TRP b 5 HIS 0.008 0.002 HISB2 130 PHE 0.022 0.002 PHE q 144 TYR 0.030 0.002 TYRB7 96 ARG 0.018 0.001 ARGBY 48 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 38280 Ramachandran restraints generated. 19140 Oldfield, 0 Emsley, 19140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 38280 Ramachandran restraints generated. 19140 Oldfield, 0 Emsley, 19140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4145 residues out of total 15840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 4145 time to evaluate : 12.321 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 65 SER cc_start: 0.8729 (m) cc_final: 0.8259 (p) REVERT: C 95 MET cc_start: 0.8030 (ttt) cc_final: 0.7516 (ttp) REVERT: C 107 GLN cc_start: 0.8512 (mt0) cc_final: 0.8082 (mt0) REVERT: D 107 GLN cc_start: 0.8067 (tp40) cc_final: 0.7585 (tp40) REVERT: E 12 LYS cc_start: 0.8865 (mtmt) cc_final: 0.8360 (mtpt) REVERT: E 65 SER cc_start: 0.8592 (m) cc_final: 0.8371 (p) REVERT: F 41 ASN cc_start: 0.7502 (m-40) cc_final: 0.7248 (t0) REVERT: F 142 ASP cc_start: 0.7775 (p0) cc_final: 0.7563 (p0) REVERT: G 12 LYS cc_start: 0.8956 (mttt) cc_final: 0.8578 (mtmt) REVERT: G 39 GLU cc_start: 0.8921 (mm-30) cc_final: 0.8577 (mp0) REVERT: G 71 GLN cc_start: 0.9241 (tp40) cc_final: 0.8951 (tp40) REVERT: G 117 TYR cc_start: 0.8099 (t80) cc_final: 0.7583 (t80) REVERT: H 52 TRP cc_start: 0.7259 (t60) cc_final: 0.7057 (t60) REVERT: H 142 ASP cc_start: 0.6448 (t70) cc_final: 0.6198 (t0) REVERT: I 12 LYS cc_start: 0.9144 (mttt) cc_final: 0.8300 (mttt) REVERT: I 132 GLU cc_start: 0.7963 (mt-10) cc_final: 0.7652 (mt-10) REVERT: I 137 ARG cc_start: 0.8155 (ttm-80) cc_final: 0.7940 (ttm-80) REVERT: J 5 TRP cc_start: 0.7926 (m-10) cc_final: 0.7708 (m-10) REVERT: J 147 VAL cc_start: 0.7753 (t) cc_final: 0.7543 (m) REVERT: K 8 TYR cc_start: 0.8816 (m-80) cc_final: 0.8615 (m-10) REVERT: K 12 LYS cc_start: 0.8661 (mtmt) cc_final: 0.8129 (mtmt) REVERT: K 65 SER cc_start: 0.8594 (m) cc_final: 0.8078 (p) REVERT: K 117 TYR cc_start: 0.8165 (t80) cc_final: 0.7910 (t80) REVERT: L 64 LYS cc_start: 0.7954 (mttt) cc_final: 0.7706 (mttt) REVERT: L 82 LEU cc_start: 0.8620 (mt) cc_final: 0.7973 (tt) REVERT: M 12 LYS cc_start: 0.9020 (mttt) cc_final: 0.8648 (mtpt) REVERT: N 134 GLU cc_start: 0.8257 (tt0) cc_final: 0.7737 (tt0) REVERT: O 106 GLU cc_start: 0.8698 (tp30) cc_final: 0.8391 (tp30) REVERT: P 115 TYR cc_start: 0.8265 (m-80) cc_final: 0.7982 (m-80) REVERT: Q 8 TYR cc_start: 0.9075 (m-80) cc_final: 0.8749 (m-80) REVERT: Q 12 LYS cc_start: 0.8730 (mtmt) cc_final: 0.8221 (mtmt) REVERT: R 12 LYS cc_start: 0.8963 (mtmt) cc_final: 0.8623 (mttp) REVERT: R 95 MET cc_start: 0.7933 (tmm) cc_final: 0.7575 (tmm) REVERT: T 66 CYS cc_start: 0.9101 (p) cc_final: 0.8889 (p) REVERT: T 134 GLU cc_start: 0.8181 (tt0) cc_final: 0.7677 (tt0) REVERT: X 134 GLU cc_start: 0.7728 (tt0) cc_final: 0.7481 (tt0) REVERT: Y 71 GLN cc_start: 0.9248 (tp40) cc_final: 0.8974 (tp40) REVERT: Y 97 PRO cc_start: 0.9065 (Cg_endo) cc_final: 0.8821 (Cg_exo) REVERT: Y 144 PHE cc_start: 0.8555 (m-80) cc_final: 0.8351 (m-80) REVERT: 0 12 LYS cc_start: 0.9075 (mttt) cc_final: 0.8837 (mttp) REVERT: 0 95 MET cc_start: 0.8356 (ttt) cc_final: 0.8050 (ttp) REVERT: 2 8 TYR cc_start: 0.9021 (m-80) cc_final: 0.8576 (m-80) REVERT: 2 39 GLU cc_start: 0.8223 (tp30) cc_final: 0.8022 (tp30) REVERT: 2 65 SER cc_start: 0.8663 (m) cc_final: 0.8253 (p) REVERT: 2 117 TYR cc_start: 0.8091 (t80) cc_final: 0.7705 (t80) REVERT: 3 12 LYS cc_start: 0.8880 (mttt) cc_final: 0.8636 (mttp) REVERT: 3 44 LEU cc_start: 0.7777 (mt) cc_final: 0.7536 (mt) REVERT: 3 126 ASP cc_start: 0.7907 (m-30) cc_final: 0.7454 (m-30) REVERT: 5 5 TRP cc_start: 0.8445 (m-90) cc_final: 0.7814 (m-90) REVERT: 6 95 MET cc_start: 0.8282 (ttt) cc_final: 0.7932 (ttp) REVERT: 7 8 TYR cc_start: 0.8561 (m-80) cc_final: 0.8346 (m-80) REVERT: 7 107 GLN cc_start: 0.8095 (tp40) cc_final: 0.7274 (mm-40) REVERT: 8 5 TRP cc_start: 0.8565 (m-10) cc_final: 0.8285 (m-10) REVERT: 8 8 TYR cc_start: 0.8849 (m-10) cc_final: 0.8622 (m-10) REVERT: 9 12 LYS cc_start: 0.8882 (mttt) cc_final: 0.8616 (mttp) REVERT: 9 82 LEU cc_start: 0.8718 (mt) cc_final: 0.7980 (tt) REVERT: 9 107 GLN cc_start: 0.8218 (mt0) cc_final: 0.7952 (mt0) REVERT: 9 127 VAL cc_start: 0.9325 (t) cc_final: 0.9096 (m) REVERT: 9 134 GLU cc_start: 0.7853 (tt0) cc_final: 0.7643 (tt0) REVERT: a 71 GLN cc_start: 0.9222 (tp40) cc_final: 0.8992 (tp40) REVERT: c 95 MET cc_start: 0.8247 (ttt) cc_final: 0.7809 (ttp) REVERT: d 71 GLN cc_start: 0.8697 (tp40) cc_final: 0.8453 (tp40) REVERT: e 65 SER cc_start: 0.8436 (m) cc_final: 0.7981 (p) REVERT: e 117 TYR cc_start: 0.8108 (t80) cc_final: 0.7418 (t80) REVERT: e 145 THR cc_start: 0.8766 (p) cc_final: 0.8556 (p) REVERT: f 12 LYS cc_start: 0.8894 (mtmt) cc_final: 0.8673 (mttp) REVERT: f 82 LEU cc_start: 0.8651 (mt) cc_final: 0.8073 (tt) REVERT: f 95 MET cc_start: 0.7884 (tmm) cc_final: 0.7526 (tmm) REVERT: g 71 GLN cc_start: 0.9171 (tp40) cc_final: 0.8911 (tp40) REVERT: h 12 LYS cc_start: 0.8964 (mtmm) cc_final: 0.8723 (mttp) REVERT: h 104 THR cc_start: 0.7943 (p) cc_final: 0.7582 (p) REVERT: h 107 GLN cc_start: 0.8067 (mt0) cc_final: 0.7593 (mp10) REVERT: i 21 GLU cc_start: 0.8078 (mp0) cc_final: 0.7860 (mt-10) REVERT: i 65 SER cc_start: 0.8745 (m) cc_final: 0.8533 (p) REVERT: i 95 MET cc_start: 0.8105 (ttt) cc_final: 0.7756 (ttp) REVERT: i 115 TYR cc_start: 0.7004 (m-80) cc_final: 0.6759 (m-80) REVERT: j 8 TYR cc_start: 0.8579 (m-80) cc_final: 0.8071 (m-80) REVERT: j 107 GLN cc_start: 0.7770 (tp-100) cc_final: 0.7285 (mm-40) REVERT: k 8 TYR cc_start: 0.9128 (m-80) cc_final: 0.8927 (m-10) REVERT: k 65 SER cc_start: 0.8491 (m) cc_final: 0.8131 (p) REVERT: l 82 LEU cc_start: 0.8730 (mt) cc_final: 0.8067 (tt) REVERT: l 115 TYR cc_start: 0.7591 (m-80) cc_final: 0.7324 (m-80) REVERT: n 66 CYS cc_start: 0.9077 (p) cc_final: 0.8780 (p) REVERT: o 65 SER cc_start: 0.8811 (m) cc_final: 0.8517 (p) REVERT: o 95 MET cc_start: 0.8136 (ttt) cc_final: 0.7586 (ttp) REVERT: o 98 GLU cc_start: 0.7710 (tp30) cc_final: 0.7470 (tp30) REVERT: p 71 GLN cc_start: 0.8859 (tp40) cc_final: 0.8596 (tp40) REVERT: p 107 GLN cc_start: 0.7990 (mm-40) cc_final: 0.7731 (mm-40) REVERT: q 8 TYR cc_start: 0.8957 (m-10) cc_final: 0.8527 (m-80) REVERT: q 65 SER cc_start: 0.8582 (m) cc_final: 0.8202 (p) REVERT: r 82 LEU cc_start: 0.8688 (mt) cc_final: 0.7950 (tt) REVERT: t 134 GLU cc_start: 0.8151 (tt0) cc_final: 0.7795 (tt0) REVERT: u 12 LYS cc_start: 0.8891 (mttt) cc_final: 0.7969 (mttp) REVERT: u 65 SER cc_start: 0.8756 (m) cc_final: 0.8531 (p) REVERT: u 107 GLN cc_start: 0.8509 (mt0) cc_final: 0.8075 (mt0) REVERT: v 107 GLN cc_start: 0.7615 (tp40) cc_final: 0.6937 (tp-100) REVERT: v 134 GLU cc_start: 0.8441 (tt0) cc_final: 0.8085 (tt0) REVERT: w 65 SER cc_start: 0.8421 (m) cc_final: 0.8200 (p) REVERT: w 141 ASP cc_start: 0.8824 (m-30) cc_final: 0.8516 (m-30) REVERT: x 17 CYS cc_start: 0.7461 (p) cc_final: 0.7244 (p) REVERT: x 95 MET cc_start: 0.7863 (tmm) cc_final: 0.7471 (tmm) REVERT: x 104 THR cc_start: 0.7778 (m) cc_final: 0.7388 (p) REVERT: x 134 GLU cc_start: 0.7667 (tt0) cc_final: 0.7328 (tt0) REVERT: z 95 MET cc_start: 0.7676 (tmm) cc_final: 0.7402 (ttm) REVERT: z 107 GLN cc_start: 0.8155 (mt0) cc_final: 0.7828 (mt0) REVERT: AA 65 SER cc_start: 0.8866 (m) cc_final: 0.8567 (p) REVERT: AA 95 MET cc_start: 0.8067 (ttt) cc_final: 0.7582 (ttp) REVERT: AA 101 LYS cc_start: 0.8619 (ttmm) cc_final: 0.8399 (tttp) REVERT: AA 107 GLN cc_start: 0.8424 (mt0) cc_final: 0.8030 (mt0) REVERT: AB 134 GLU cc_start: 0.8319 (tt0) cc_final: 0.8097 (tt0) REVERT: AC 65 SER cc_start: 0.8549 (m) cc_final: 0.8257 (p) REVERT: AC 103 ILE cc_start: 0.8170 (tp) cc_final: 0.7953 (tp) REVERT: AC 107 GLN cc_start: 0.8697 (mt0) cc_final: 0.8297 (mt0) REVERT: AD 36 LEU cc_start: 0.8819 (mt) cc_final: 0.8469 (mt) REVERT: AD 126 ASP cc_start: 0.7877 (m-30) cc_final: 0.7472 (m-30) REVERT: AF 66 CYS cc_start: 0.9195 (p) cc_final: 0.8927 (p) REVERT: AF 134 GLU cc_start: 0.8006 (tt0) cc_final: 0.7492 (tt0) REVERT: AG 8 TYR cc_start: 0.8673 (m-80) cc_final: 0.8409 (m-80) REVERT: AG 39 GLU cc_start: 0.8128 (mm-30) cc_final: 0.7783 (mm-30) REVERT: AG 65 SER cc_start: 0.8814 (m) cc_final: 0.8448 (p) REVERT: AG 107 GLN cc_start: 0.8443 (mt0) cc_final: 0.8072 (mt0) REVERT: AG 117 TYR cc_start: 0.8243 (t80) cc_final: 0.7391 (t80) REVERT: AH 107 GLN cc_start: 0.8014 (tp40) cc_final: 0.7433 (tp40) REVERT: AH 134 GLU cc_start: 0.8235 (tt0) cc_final: 0.8027 (tt0) REVERT: AI 5 TRP cc_start: 0.7972 (m-10) cc_final: 0.7630 (m-10) REVERT: AI 6 THR cc_start: 0.8285 (p) cc_final: 0.8051 (p) REVERT: AI 8 TYR cc_start: 0.8995 (m-80) cc_final: 0.8603 (m-10) REVERT: AI 65 SER cc_start: 0.8576 (m) cc_final: 0.8233 (p) REVERT: AI 71 GLN cc_start: 0.9159 (mm-40) cc_final: 0.8957 (mm-40) REVERT: AI 98 GLU cc_start: 0.7473 (tp30) cc_final: 0.7233 (tp30) REVERT: AJ 12 LYS cc_start: 0.8951 (mtmt) cc_final: 0.8598 (mttp) REVERT: AJ 35 GLU cc_start: 0.7783 (mt-10) cc_final: 0.7560 (mt-10) REVERT: AJ 95 MET cc_start: 0.7887 (tmm) cc_final: 0.7622 (tmm) REVERT: AJ 134 GLU cc_start: 0.8055 (tt0) cc_final: 0.7709 (tt0) REVERT: AL 12 LYS cc_start: 0.8937 (mtmm) cc_final: 0.8713 (mttt) REVERT: AL 134 GLU cc_start: 0.8047 (tt0) cc_final: 0.7596 (tt0) REVERT: AM 8 TYR cc_start: 0.8710 (m-80) cc_final: 0.8421 (m-80) REVERT: AM 12 LYS cc_start: 0.8913 (mttt) cc_final: 0.7861 (mttp) REVERT: AM 65 SER cc_start: 0.8871 (m) cc_final: 0.8364 (p) REVERT: AM 79 GLN cc_start: 0.8336 (mt0) cc_final: 0.7606 (mt0) REVERT: AM 117 TYR cc_start: 0.8240 (t80) cc_final: 0.7648 (t80) REVERT: AM 132 GLU cc_start: 0.8224 (mt-10) cc_final: 0.7762 (mt-10) REVERT: AM 145 THR cc_start: 0.8727 (p) cc_final: 0.8462 (p) REVERT: AN 12 LYS cc_start: 0.8811 (mttt) cc_final: 0.8471 (mtpt) REVERT: AN 134 GLU cc_start: 0.8181 (tt0) cc_final: 0.7836 (tt0) REVERT: AO 5 TRP cc_start: 0.8008 (m-10) cc_final: 0.7750 (m-10) REVERT: AO 12 LYS cc_start: 0.8845 (mtmt) cc_final: 0.8357 (mtpt) REVERT: AO 65 SER cc_start: 0.8699 (m) cc_final: 0.8302 (p) REVERT: AO 98 GLU cc_start: 0.7323 (tp30) cc_final: 0.7089 (tp30) REVERT: AO 103 ILE cc_start: 0.8045 (tp) cc_final: 0.7802 (tp) REVERT: AO 106 GLU cc_start: 0.8655 (tm-30) cc_final: 0.8288 (tm-30) REVERT: AP 126 ASP cc_start: 0.7932 (m-30) cc_final: 0.7672 (m-30) REVERT: AP 134 GLU cc_start: 0.8131 (tt0) cc_final: 0.7584 (tt0) REVERT: AP 142 ASP cc_start: 0.7774 (p0) cc_final: 0.7507 (p0) REVERT: AR 134 GLU cc_start: 0.8035 (tt0) cc_final: 0.7530 (tt0) REVERT: AS 12 LYS cc_start: 0.8857 (mttt) cc_final: 0.8275 (mttt) REVERT: AS 39 GLU cc_start: 0.8143 (mm-30) cc_final: 0.7756 (mm-30) REVERT: AT 42 LYS cc_start: 0.8753 (ttmm) cc_final: 0.8236 (tmmt) REVERT: AT 71 GLN cc_start: 0.8941 (tp40) cc_final: 0.8718 (tp40) REVERT: AT 107 GLN cc_start: 0.7962 (tp40) cc_final: 0.7749 (tp40) REVERT: AU 8 TYR cc_start: 0.9121 (m-80) cc_final: 0.8787 (m-80) REVERT: AU 12 LYS cc_start: 0.8792 (mtmt) cc_final: 0.8180 (mtmt) REVERT: AU 65 SER cc_start: 0.8669 (m) cc_final: 0.8359 (p) REVERT: AU 101 LYS cc_start: 0.8264 (ttmt) cc_final: 0.8021 (ttpt) REVERT: AU 117 TYR cc_start: 0.7950 (t80) cc_final: 0.7587 (t80) REVERT: AV 65 SER cc_start: 0.9063 (m) cc_final: 0.8744 (p) REVERT: AW 41 ASN cc_start: 0.7402 (t0) cc_final: 0.7118 (t0) REVERT: AX 52 TRP cc_start: 0.7934 (t60) cc_final: 0.7678 (t60) REVERT: AX 95 MET cc_start: 0.7796 (tmm) cc_final: 0.7591 (tmm) REVERT: AX 134 GLU cc_start: 0.7826 (tt0) cc_final: 0.7412 (tt0) REVERT: AY 12 LYS cc_start: 0.8771 (mtmt) cc_final: 0.8172 (mttt) REVERT: AY 39 GLU cc_start: 0.8330 (mm-30) cc_final: 0.8082 (mm-30) REVERT: AZ 42 LYS cc_start: 0.8709 (ttmt) cc_final: 0.8220 (tmmt) REVERT: AZ 134 GLU cc_start: 0.7967 (tt0) cc_final: 0.7399 (tt0) REVERT: A0 65 SER cc_start: 0.8577 (m) cc_final: 0.8226 (p) REVERT: A0 106 GLU cc_start: 0.8724 (tm-30) cc_final: 0.8514 (tm-30) REVERT: A0 132 GLU cc_start: 0.8038 (mt-10) cc_final: 0.7793 (mm-30) REVERT: A1 134 GLU cc_start: 0.8109 (tt0) cc_final: 0.7827 (tt0) REVERT: A2 137 ARG cc_start: 0.7461 (ttm-80) cc_final: 0.7203 (ttp-110) REVERT: A3 12 LYS cc_start: 0.8845 (mtmm) cc_final: 0.8274 (mppt) REVERT: A3 71 GLN cc_start: 0.8703 (tp40) cc_final: 0.8479 (mm-40) REVERT: A3 134 GLU cc_start: 0.8024 (tt0) cc_final: 0.7498 (tt0) REVERT: A4 12 LYS cc_start: 0.8625 (mtmt) cc_final: 0.7448 (mttt) REVERT: A4 39 GLU cc_start: 0.8305 (mm-30) cc_final: 0.8037 (mm-30) REVERT: A4 95 MET cc_start: 0.8029 (ttt) cc_final: 0.7625 (ttp) REVERT: A5 42 LYS cc_start: 0.8819 (ttmm) cc_final: 0.8038 (tmmt) REVERT: A5 134 GLU cc_start: 0.8382 (tt0) cc_final: 0.8022 (tt0) REVERT: A6 65 SER cc_start: 0.8476 (m) cc_final: 0.8074 (p) REVERT: A6 72 THR cc_start: 0.8918 (p) cc_final: 0.8498 (p) REVERT: A6 132 GLU cc_start: 0.8035 (mt-10) cc_final: 0.7811 (mm-30) REVERT: A7 134 GLU cc_start: 0.8037 (tt0) cc_final: 0.7751 (tt0) REVERT: A8 12 LYS cc_start: 0.9175 (mtmt) cc_final: 0.8591 (ptpp) REVERT: A9 12 LYS cc_start: 0.8859 (mttt) cc_final: 0.8532 (mttp) REVERT: A9 52 TRP cc_start: 0.8003 (t60) cc_final: 0.7761 (t60) REVERT: A9 134 GLU cc_start: 0.7834 (tt0) cc_final: 0.7534 (tt0) REVERT: BA 12 LYS cc_start: 0.8796 (mtmt) cc_final: 0.8172 (mttt) REVERT: BB 42 LYS cc_start: 0.8642 (ttmm) cc_final: 0.8147 (tmmt) REVERT: BB 107 GLN cc_start: 0.7641 (tp40) cc_final: 0.7074 (tp-100) REVERT: BB 134 GLU cc_start: 0.7809 (tt0) cc_final: 0.7562 (tt0) REVERT: BC 65 SER cc_start: 0.8683 (m) cc_final: 0.8329 (p) REVERT: BC 71 GLN cc_start: 0.9166 (tp-100) cc_final: 0.8960 (mm-40) REVERT: BC 72 THR cc_start: 0.9006 (p) cc_final: 0.8640 (p) REVERT: BD 64 LYS cc_start: 0.7903 (mttt) cc_final: 0.7635 (mttt) REVERT: BD 101 LYS cc_start: 0.8520 (ttmt) cc_final: 0.8280 (ttmt) REVERT: BD 134 GLU cc_start: 0.8165 (tt0) cc_final: 0.7837 (tt0) REVERT: BE 45 LYS cc_start: 0.8390 (mtpp) cc_final: 0.8177 (mtpp) REVERT: BF 52 TRP cc_start: 0.7950 (t60) cc_final: 0.7728 (t60) REVERT: BF 134 GLU cc_start: 0.7569 (tt0) cc_final: 0.7222 (tt0) REVERT: BG 39 GLU cc_start: 0.8463 (mm-30) cc_final: 0.7988 (mm-30) REVERT: BG 95 MET cc_start: 0.7952 (ttt) cc_final: 0.7648 (ttm) REVERT: BH 42 LYS cc_start: 0.8668 (ttmm) cc_final: 0.8178 (tmmt) REVERT: BI 12 LYS cc_start: 0.8743 (mtmt) cc_final: 0.8261 (mtmt) REVERT: BI 65 SER cc_start: 0.8514 (m) cc_final: 0.8243 (p) REVERT: BI 71 GLN cc_start: 0.9212 (tp-100) cc_final: 0.8966 (mm-40) REVERT: BI 72 THR cc_start: 0.8973 (p) cc_final: 0.8554 (p) REVERT: BJ 64 LYS cc_start: 0.7860 (mttt) cc_final: 0.7632 (mtmt) REVERT: BJ 66 CYS cc_start: 0.9085 (p) cc_final: 0.8848 (p) REVERT: BK 23 LYS cc_start: 0.8828 (mttm) cc_final: 0.8554 (mttt) REVERT: BK 117 TYR cc_start: 0.8266 (t80) cc_final: 0.7875 (t80) REVERT: BL 9 SER cc_start: 0.8760 (m) cc_final: 0.8532 (m) REVERT: BL 12 LYS cc_start: 0.8808 (mtpt) cc_final: 0.8546 (mttp) REVERT: BL 52 TRP cc_start: 0.8032 (t60) cc_final: 0.7820 (t60) REVERT: BL 134 GLU cc_start: 0.7858 (tt0) cc_final: 0.7418 (tt0) REVERT: BM 6 THR cc_start: 0.8956 (m) cc_final: 0.8656 (t) REVERT: BM 8 TYR cc_start: 0.8824 (m-80) cc_final: 0.8622 (m-80) REVERT: BM 95 MET cc_start: 0.8016 (ttt) cc_final: 0.7740 (ttm) REVERT: BN 134 GLU cc_start: 0.8300 (tt0) cc_final: 0.8092 (tt0) REVERT: BO 65 SER cc_start: 0.8655 (m) cc_final: 0.8386 (p) REVERT: BO 98 GLU cc_start: 0.7127 (tp30) cc_final: 0.6901 (tp30) REVERT: BP 9 SER cc_start: 0.8717 (p) cc_final: 0.8467 (m) REVERT: BR 12 LYS cc_start: 0.9018 (mtpt) cc_final: 0.8815 (mttt) REVERT: BR 134 GLU cc_start: 0.7852 (tt0) cc_final: 0.7541 (tt0) REVERT: BS 117 TYR cc_start: 0.8174 (t80) cc_final: 0.7746 (t80) REVERT: BT 42 LYS cc_start: 0.8684 (ttmm) cc_final: 0.8291 (tmmt) REVERT: BT 134 GLU cc_start: 0.8115 (tt0) cc_final: 0.7883 (tt0) REVERT: BU 8 TYR cc_start: 0.8966 (m-80) cc_final: 0.8485 (m-80) REVERT: BU 12 LYS cc_start: 0.9102 (mttt) cc_final: 0.8484 (mtmt) REVERT: BU 65 SER cc_start: 0.8591 (m) cc_final: 0.8307 (p) REVERT: BU 101 LYS cc_start: 0.8240 (ttmt) cc_final: 0.7995 (ttmm) REVERT: BV 134 GLU cc_start: 0.8098 (tt0) cc_final: 0.7842 (tt0) REVERT: BW 39 GLU cc_start: 0.8762 (mm-30) cc_final: 0.8545 (mp0) REVERT: BX 12 LYS cc_start: 0.8724 (mtmm) cc_final: 0.8446 (mttp) REVERT: BX 107 GLN cc_start: 0.8535 (mt0) cc_final: 0.8316 (mt0) REVERT: BX 134 GLU cc_start: 0.7883 (tt0) cc_final: 0.7165 (tt0) REVERT: BY 39 GLU cc_start: 0.8518 (mm-30) cc_final: 0.8228 (mm-30) REVERT: BY 79 GLN cc_start: 0.8416 (mt0) cc_final: 0.8172 (mt0) REVERT: BY 104 THR cc_start: 0.8607 (p) cc_final: 0.7939 (p) REVERT: BY 134 GLU cc_start: 0.7199 (pt0) cc_final: 0.6966 (mp0) REVERT: BZ 41 ASN cc_start: 0.7791 (t0) cc_final: 0.7544 (t0) REVERT: BZ 78 PHE cc_start: 0.8619 (m-80) cc_final: 0.8364 (m-80) REVERT: BZ 134 GLU cc_start: 0.8244 (tt0) cc_final: 0.7909 (tt0) REVERT: B0 106 GLU cc_start: 0.8799 (tm-30) cc_final: 0.8334 (tm-30) REVERT: B1 12 LYS cc_start: 0.8858 (mtmm) cc_final: 0.8608 (mttp) REVERT: B1 66 CYS cc_start: 0.8921 (p) cc_final: 0.8713 (p) REVERT: B2 137 ARG cc_start: 0.5429 (tpt170) cc_final: 0.4900 (tpp-160) REVERT: B3 134 GLU cc_start: 0.7804 (tt0) cc_final: 0.7264 (tt0) REVERT: B4 39 GLU cc_start: 0.8458 (mm-30) cc_final: 0.8175 (mm-30) REVERT: B5 36 LEU cc_start: 0.8588 (mt) cc_final: 0.8336 (mt) REVERT: B5 134 GLU cc_start: 0.7972 (tt0) cc_final: 0.7771 (tt0) outliers start: 0 outliers final: 0 residues processed: 4145 average time/residue: 1.1541 time to fit residues: 8486.6431 Evaluate side-chains 3445 residues out of total 15840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 3445 time to evaluate : 12.212 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1848 random chunks: chunk 1661 optimal weight: 5.9990 chunk 1264 optimal weight: 10.0000 chunk 872 optimal weight: 7.9990 chunk 186 optimal weight: 9.9990 chunk 802 optimal weight: 7.9990 chunk 1128 optimal weight: 5.9990 chunk 1687 optimal weight: 0.9980 chunk 1786 optimal weight: 2.9990 chunk 881 optimal weight: 5.9990 chunk 1599 optimal weight: 9.9990 chunk 481 optimal weight: 1.9990 overall best weight: 3.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 71 GLN ** D 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 135 HIS L 41 ASN R 41 ASN 3 107 GLN 7 135 HIS b 135 HIS ** c 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 135 HIS l 107 GLN ** o 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 135 HIS r 71 GLN ** u 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 135 HIS ** AA 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 135 HIS ** AH 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AH 135 HIS ** AN 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AN 107 GLN AN 135 HIS ** AT 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AT 135 HIS AV 41 ASN ** AW 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AX 41 ASN ** AZ 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AZ 135 HIS ** A2 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A5 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A5 135 HIS ** A6 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BB 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BH 79 GLN ** BN 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BN 107 GLN BN 135 HIS ** BQ 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BT 135 HIS BZ 135 HIS B5 135 HIS Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8207 moved from start: 0.4974 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.043 147840 Z= 0.290 Angle : 0.652 6.861 202092 Z= 0.346 Chirality : 0.047 0.210 25344 Planarity : 0.004 0.047 24948 Dihedral : 6.581 28.000 20196 Min Nonbonded Distance : 2.169 Molprobity Statistics. All-atom Clashscore : 7.97 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.61 % Favored : 96.39 % Rotamer: Outliers : 0.01 % Allowed : 4.10 % Favored : 95.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 16.67 % 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: -0.42 (0.06), residues: 19140 helix: -3.38 (0.09), residues: 2024 sheet: -0.45 (0.06), residues: 5808 loop : 0.63 (0.06), residues: 11308 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.003 TRP b 5 HIS 0.006 0.002 HISBV 130 PHE 0.022 0.002 PHE k 144 TYR 0.024 0.002 TYRA1 96 ARG 0.006 0.001 ARG P 40 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 38280 Ramachandran restraints generated. 19140 Oldfield, 0 Emsley, 19140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 38280 Ramachandran restraints generated. 19140 Oldfield, 0 Emsley, 19140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4142 residues out of total 15840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 4141 time to evaluate : 15.185 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 12 LYS cc_start: 0.8984 (mtmm) cc_final: 0.8783 (mttp) REVERT: C 8 TYR cc_start: 0.8709 (m-80) cc_final: 0.8308 (m-10) REVERT: C 65 SER cc_start: 0.8763 (m) cc_final: 0.8545 (p) REVERT: C 95 MET cc_start: 0.8018 (ttt) cc_final: 0.7646 (ttp) REVERT: C 98 GLU cc_start: 0.7540 (tp30) cc_final: 0.6810 (tm-30) REVERT: C 107 GLN cc_start: 0.8449 (mt0) cc_final: 0.8102 (mt0) REVERT: D 107 GLN cc_start: 0.8029 (tp40) cc_final: 0.7604 (tp40) REVERT: E 8 TYR cc_start: 0.8900 (m-10) cc_final: 0.8482 (m-10) REVERT: E 98 GLU cc_start: 0.7555 (tp30) cc_final: 0.7082 (tp30) REVERT: F 41 ASN cc_start: 0.7376 (m-40) cc_final: 0.7152 (t0) REVERT: F 126 ASP cc_start: 0.7651 (m-30) cc_final: 0.7242 (m-30) REVERT: G 12 LYS cc_start: 0.8997 (mttt) cc_final: 0.8574 (mtmt) REVERT: G 39 GLU cc_start: 0.8968 (mm-30) cc_final: 0.8567 (mp0) REVERT: G 71 GLN cc_start: 0.9275 (tp40) cc_final: 0.9006 (tp40) REVERT: I 115 TYR cc_start: 0.6841 (m-80) cc_final: 0.6591 (m-80) REVERT: I 137 ARG cc_start: 0.8190 (ttm-80) cc_final: 0.7986 (ttm-80) REVERT: K 65 SER cc_start: 0.8576 (m) cc_final: 0.8157 (p) REVERT: L 12 LYS cc_start: 0.8905 (mtmt) cc_final: 0.8528 (mttp) REVERT: L 82 LEU cc_start: 0.8619 (mt) cc_final: 0.7960 (tt) REVERT: L 134 GLU cc_start: 0.7934 (tt0) cc_final: 0.7380 (tt0) REVERT: M 12 LYS cc_start: 0.9041 (mttt) cc_final: 0.8659 (mtpt) REVERT: N 66 CYS cc_start: 0.8926 (p) cc_final: 0.8695 (p) REVERT: N 134 GLU cc_start: 0.8183 (tt0) cc_final: 0.7707 (tt0) REVERT: N 142 ASP cc_start: 0.7354 (t70) cc_final: 0.7143 (t70) REVERT: O 98 GLU cc_start: 0.7771 (tp30) cc_final: 0.6943 (tm-30) REVERT: O 106 GLU cc_start: 0.8720 (tp30) cc_final: 0.8343 (tp30) REVERT: P 115 TYR cc_start: 0.8285 (m-80) cc_final: 0.8040 (m-80) REVERT: Q 8 TYR cc_start: 0.9024 (m-80) cc_final: 0.8753 (m-80) REVERT: Q 65 SER cc_start: 0.8498 (m) cc_final: 0.8147 (p) REVERT: Q 126 ASP cc_start: 0.8397 (m-30) cc_final: 0.7955 (m-30) REVERT: R 12 LYS cc_start: 0.8932 (mtmt) cc_final: 0.8534 (mttp) REVERT: R 82 LEU cc_start: 0.8659 (mt) cc_final: 0.7868 (tt) REVERT: R 107 GLN cc_start: 0.8041 (mt0) cc_final: 0.7710 (mt0) REVERT: R 115 TYR cc_start: 0.7448 (m-80) cc_final: 0.7133 (m-80) REVERT: T 66 CYS cc_start: 0.9073 (p) cc_final: 0.8859 (p) REVERT: T 134 GLU cc_start: 0.8042 (tt0) cc_final: 0.7643 (tt0) REVERT: U 8 TYR cc_start: 0.8478 (m-80) cc_final: 0.8224 (m-80) REVERT: W 8 TYR cc_start: 0.8607 (m-80) cc_final: 0.8219 (m-10) REVERT: W 65 SER cc_start: 0.8542 (m) cc_final: 0.8188 (p) REVERT: Y 71 GLN cc_start: 0.9248 (tp40) cc_final: 0.9002 (tp40) REVERT: Y 97 PRO cc_start: 0.9024 (Cg_endo) cc_final: 0.8765 (Cg_exo) REVERT: Y 137 ARG cc_start: 0.7599 (ttm170) cc_final: 0.7373 (ttp-110) REVERT: Z 21 GLU cc_start: 0.8733 (mp0) cc_final: 0.8528 (mm-30) REVERT: Z 66 CYS cc_start: 0.8870 (p) cc_final: 0.8651 (p) REVERT: 0 3 LYS cc_start: 0.8697 (mtpt) cc_final: 0.8449 (mtpp) REVERT: 0 12 LYS cc_start: 0.9030 (mttt) cc_final: 0.8828 (mttp) REVERT: 0 95 MET cc_start: 0.8247 (ttt) cc_final: 0.8003 (ttp) REVERT: 0 103 ILE cc_start: 0.8347 (mm) cc_final: 0.8002 (tp) REVERT: 0 142 ASP cc_start: 0.8387 (p0) cc_final: 0.8056 (p0) REVERT: 2 39 GLU cc_start: 0.8203 (tp30) cc_final: 0.7975 (tp30) REVERT: 2 65 SER cc_start: 0.8555 (m) cc_final: 0.8260 (p) REVERT: 2 117 TYR cc_start: 0.7987 (t80) cc_final: 0.7779 (t80) REVERT: 3 12 LYS cc_start: 0.8857 (mtmt) cc_final: 0.8606 (mttp) REVERT: 4 44 LEU cc_start: 0.7651 (mp) cc_final: 0.7356 (mp) REVERT: 5 9 SER cc_start: 0.8767 (m) cc_final: 0.8559 (m) REVERT: 5 21 GLU cc_start: 0.8705 (mp0) cc_final: 0.8418 (mm-30) REVERT: 5 66 CYS cc_start: 0.8940 (p) cc_final: 0.8711 (p) REVERT: 5 134 GLU cc_start: 0.8224 (tt0) cc_final: 0.7773 (tt0) REVERT: 6 95 MET cc_start: 0.8267 (ttt) cc_final: 0.7947 (ttp) REVERT: 6 103 ILE cc_start: 0.8488 (mm) cc_final: 0.8174 (tp) REVERT: 6 117 TYR cc_start: 0.8027 (t80) cc_final: 0.7348 (t80) REVERT: 7 107 GLN cc_start: 0.8017 (tp40) cc_final: 0.7253 (mm-40) REVERT: 8 8 TYR cc_start: 0.8820 (m-10) cc_final: 0.8489 (m-10) REVERT: 8 39 GLU cc_start: 0.8201 (tp30) cc_final: 0.7977 (tm-30) REVERT: 8 65 SER cc_start: 0.8591 (m) cc_final: 0.8327 (p) REVERT: 9 12 LYS cc_start: 0.8942 (mtmt) cc_final: 0.8705 (mttp) REVERT: 9 44 LEU cc_start: 0.7607 (mt) cc_final: 0.7363 (mt) REVERT: 9 82 LEU cc_start: 0.8690 (mt) cc_final: 0.7964 (tt) REVERT: 9 134 GLU cc_start: 0.7928 (tt0) cc_final: 0.7688 (tt0) REVERT: a 71 GLN cc_start: 0.9230 (tp40) cc_final: 0.9009 (tp40) REVERT: b 98 GLU cc_start: 0.6448 (tm-30) cc_final: 0.6214 (tm-30) REVERT: b 134 GLU cc_start: 0.8035 (tt0) cc_final: 0.7692 (tt0) REVERT: c 8 TYR cc_start: 0.8602 (m-80) cc_final: 0.8340 (m-80) REVERT: c 95 MET cc_start: 0.8196 (ttt) cc_final: 0.7813 (ttp) REVERT: c 98 GLU cc_start: 0.7816 (tp30) cc_final: 0.7207 (tm-30) REVERT: d 71 GLN cc_start: 0.8777 (tp40) cc_final: 0.8513 (tp40) REVERT: d 134 GLU cc_start: 0.8141 (tt0) cc_final: 0.7847 (tt0) REVERT: e 65 SER cc_start: 0.8364 (m) cc_final: 0.7992 (p) REVERT: e 117 TYR cc_start: 0.8114 (t80) cc_final: 0.7477 (t80) REVERT: e 141 ASP cc_start: 0.8844 (m-30) cc_final: 0.8380 (m-30) REVERT: f 12 LYS cc_start: 0.8942 (mtmt) cc_final: 0.8675 (mttp) REVERT: f 82 LEU cc_start: 0.8699 (mt) cc_final: 0.8122 (tt) REVERT: f 95 MET cc_start: 0.7821 (tmm) cc_final: 0.7483 (tmm) REVERT: f 104 THR cc_start: 0.7446 (p) cc_final: 0.6834 (p) REVERT: f 115 TYR cc_start: 0.7421 (m-80) cc_final: 0.7087 (m-80) REVERT: g 71 GLN cc_start: 0.9231 (tp40) cc_final: 0.9023 (tp40) REVERT: h 66 CYS cc_start: 0.9055 (p) cc_final: 0.8838 (p) REVERT: h 104 THR cc_start: 0.8008 (p) cc_final: 0.7659 (p) REVERT: h 107 GLN cc_start: 0.8008 (mt0) cc_final: 0.7585 (mp10) REVERT: i 95 MET cc_start: 0.8161 (ttt) cc_final: 0.7831 (ttp) REVERT: i 98 GLU cc_start: 0.7846 (tp30) cc_final: 0.7262 (tm-30) REVERT: i 115 TYR cc_start: 0.6983 (m-80) cc_final: 0.6715 (m-80) REVERT: i 117 TYR cc_start: 0.8363 (t80) cc_final: 0.7470 (t80) REVERT: j 107 GLN cc_start: 0.7743 (tp-100) cc_final: 0.7259 (mm-40) REVERT: k 9 SER cc_start: 0.8303 (m) cc_final: 0.8088 (m) REVERT: k 65 SER cc_start: 0.8466 (m) cc_final: 0.8127 (p) REVERT: l 82 LEU cc_start: 0.8777 (mt) cc_final: 0.8095 (tt) REVERT: l 115 TYR cc_start: 0.7499 (m-80) cc_final: 0.7094 (m-80) REVERT: n 66 CYS cc_start: 0.9042 (p) cc_final: 0.8707 (p) REVERT: n 104 THR cc_start: 0.7880 (p) cc_final: 0.7528 (p) REVERT: n 107 GLN cc_start: 0.8146 (mt0) cc_final: 0.7642 (mp10) REVERT: o 65 SER cc_start: 0.8800 (m) cc_final: 0.8575 (p) REVERT: o 95 MET cc_start: 0.8268 (ttt) cc_final: 0.7745 (ttp) REVERT: o 98 GLU cc_start: 0.7714 (tp30) cc_final: 0.7188 (tp30) REVERT: o 103 ILE cc_start: 0.8349 (mm) cc_final: 0.8089 (mm) REVERT: o 107 GLN cc_start: 0.8449 (mt0) cc_final: 0.7893 (mp10) REVERT: p 107 GLN cc_start: 0.7903 (mm-40) cc_final: 0.7536 (mm-40) REVERT: q 9 SER cc_start: 0.8230 (m) cc_final: 0.8023 (m) REVERT: q 65 SER cc_start: 0.8486 (m) cc_final: 0.8165 (p) REVERT: r 82 LEU cc_start: 0.8739 (mt) cc_final: 0.8032 (tt) REVERT: s 44 LEU cc_start: 0.7095 (mp) cc_final: 0.6891 (mp) REVERT: t 98 GLU cc_start: 0.6602 (tm-30) cc_final: 0.6338 (tm-30) REVERT: t 115 TYR cc_start: 0.7347 (m-80) cc_final: 0.7147 (m-80) REVERT: t 134 GLU cc_start: 0.8023 (tt0) cc_final: 0.7762 (tt0) REVERT: u 12 LYS cc_start: 0.8712 (mttt) cc_final: 0.7901 (mttp) REVERT: u 65 SER cc_start: 0.8836 (m) cc_final: 0.8578 (p) REVERT: u 98 GLU cc_start: 0.7491 (tp30) cc_final: 0.6746 (tm-30) REVERT: u 107 GLN cc_start: 0.8538 (mt0) cc_final: 0.8113 (mt0) REVERT: u 132 GLU cc_start: 0.8391 (mm-30) cc_final: 0.7792 (mm-30) REVERT: w 12 LYS cc_start: 0.8810 (mtpt) cc_final: 0.8083 (mtpt) REVERT: w 132 GLU cc_start: 0.8493 (mm-30) cc_final: 0.7912 (mm-30) REVERT: w 141 ASP cc_start: 0.8735 (m-30) cc_final: 0.8429 (m-30) REVERT: x 82 LEU cc_start: 0.8588 (mt) cc_final: 0.7958 (tt) REVERT: x 95 MET cc_start: 0.7907 (tmm) cc_final: 0.7493 (tmm) REVERT: x 134 GLU cc_start: 0.7824 (tt0) cc_final: 0.7445 (tt0) REVERT: z 107 GLN cc_start: 0.8089 (mt0) cc_final: 0.7864 (mt0) REVERT: AA 8 TYR cc_start: 0.8611 (m-80) cc_final: 0.8260 (m-80) REVERT: AA 65 SER cc_start: 0.8828 (m) cc_final: 0.8523 (p) REVERT: AA 98 GLU cc_start: 0.7660 (tp30) cc_final: 0.7306 (tp30) REVERT: AA 107 GLN cc_start: 0.8292 (mt0) cc_final: 0.7992 (mt0) REVERT: AB 134 GLU cc_start: 0.8246 (tt0) cc_final: 0.7977 (tt0) REVERT: AC 65 SER cc_start: 0.8535 (m) cc_final: 0.8281 (p) REVERT: AC 98 GLU cc_start: 0.7468 (tp30) cc_final: 0.7060 (tp30) REVERT: AC 103 ILE cc_start: 0.8275 (tp) cc_final: 0.8016 (tp) REVERT: AC 107 GLN cc_start: 0.8674 (mt0) cc_final: 0.8255 (mt0) REVERT: AD 36 LEU cc_start: 0.8784 (mt) cc_final: 0.8486 (mt) REVERT: AD 126 ASP cc_start: 0.7685 (m-30) cc_final: 0.7448 (m-30) REVERT: AF 66 CYS cc_start: 0.9203 (p) cc_final: 0.8897 (p) REVERT: AF 107 GLN cc_start: 0.8347 (mt0) cc_final: 0.8075 (mt0) REVERT: AF 134 GLU cc_start: 0.7946 (tt0) cc_final: 0.7466 (tt0) REVERT: AG 8 TYR cc_start: 0.8720 (m-80) cc_final: 0.8416 (m-10) REVERT: AG 39 GLU cc_start: 0.8216 (mm-30) cc_final: 0.7828 (mm-30) REVERT: AG 65 SER cc_start: 0.8687 (m) cc_final: 0.8439 (p) REVERT: AG 98 GLU cc_start: 0.7572 (tp30) cc_final: 0.6894 (tm-30) REVERT: AG 107 GLN cc_start: 0.8384 (mt0) cc_final: 0.8077 (mt0) REVERT: AG 117 TYR cc_start: 0.8152 (t80) cc_final: 0.7236 (t80) REVERT: AI 5 TRP cc_start: 0.7990 (m-10) cc_final: 0.7679 (m-10) REVERT: AI 8 TYR cc_start: 0.9006 (m-80) cc_final: 0.8710 (m-80) REVERT: AI 12 LYS cc_start: 0.8604 (mtmt) cc_final: 0.8300 (mtpt) REVERT: AI 98 GLU cc_start: 0.7474 (tp30) cc_final: 0.7072 (tp30) REVERT: AJ 12 LYS cc_start: 0.8949 (mtmt) cc_final: 0.8622 (mttp) REVERT: AJ 35 GLU cc_start: 0.7840 (mt-10) cc_final: 0.7614 (mt-10) REVERT: AJ 134 GLU cc_start: 0.8005 (tt0) cc_final: 0.7537 (tt0) REVERT: AL 134 GLU cc_start: 0.7925 (tt0) cc_final: 0.7487 (tt0) REVERT: AM 8 TYR cc_start: 0.8770 (m-80) cc_final: 0.8220 (m-10) REVERT: AM 12 LYS cc_start: 0.9034 (mttt) cc_final: 0.7953 (mttp) REVERT: AM 65 SER cc_start: 0.8688 (m) cc_final: 0.8290 (p) REVERT: AM 79 GLN cc_start: 0.8432 (mt0) cc_final: 0.7819 (mt0) REVERT: AM 98 GLU cc_start: 0.7536 (tp30) cc_final: 0.6838 (tm-30) REVERT: AM 117 TYR cc_start: 0.8159 (t80) cc_final: 0.7475 (t80) REVERT: AM 132 GLU cc_start: 0.8131 (mt-10) cc_final: 0.7708 (mt-10) REVERT: AN 12 LYS cc_start: 0.8789 (mttt) cc_final: 0.8518 (mtpt) REVERT: AN 107 GLN cc_start: 0.7949 (tp-100) cc_final: 0.7209 (tp-100) REVERT: AO 12 LYS cc_start: 0.8688 (mtmt) cc_final: 0.8085 (mtpt) REVERT: AO 65 SER cc_start: 0.8702 (m) cc_final: 0.8316 (p) REVERT: AO 98 GLU cc_start: 0.7345 (tp30) cc_final: 0.6878 (tm-30) REVERT: AO 132 GLU cc_start: 0.8401 (mm-30) cc_final: 0.7884 (mm-30) REVERT: AP 126 ASP cc_start: 0.7799 (m-30) cc_final: 0.7465 (m-30) REVERT: AP 134 GLU cc_start: 0.8097 (tt0) cc_final: 0.7708 (tt0) REVERT: AP 142 ASP cc_start: 0.7908 (p0) cc_final: 0.7581 (p0) REVERT: AQ 137 ARG cc_start: 0.7532 (ttm-80) cc_final: 0.7322 (ttm-80) REVERT: AR 134 GLU cc_start: 0.7997 (tt0) cc_final: 0.7530 (tt0) REVERT: AS 12 LYS cc_start: 0.8687 (mttt) cc_final: 0.8075 (mttt) REVERT: AS 39 GLU cc_start: 0.8084 (mm-30) cc_final: 0.7797 (mm-30) REVERT: AS 65 SER cc_start: 0.8731 (m) cc_final: 0.8360 (p) REVERT: AS 132 GLU cc_start: 0.8329 (mm-30) cc_final: 0.7903 (mm-30) REVERT: AT 134 GLU cc_start: 0.8011 (tt0) cc_final: 0.7687 (tt0) REVERT: AU 8 TYR cc_start: 0.9127 (m-80) cc_final: 0.8761 (m-80) REVERT: AU 12 LYS cc_start: 0.8770 (mtmt) cc_final: 0.8522 (mtpt) REVERT: AU 65 SER cc_start: 0.8679 (m) cc_final: 0.8393 (p) REVERT: AU 98 GLU cc_start: 0.7287 (tp30) cc_final: 0.6803 (tm-30) REVERT: AU 117 TYR cc_start: 0.8108 (t80) cc_final: 0.7503 (t80) REVERT: AU 132 GLU cc_start: 0.8455 (mm-30) cc_final: 0.8193 (mm-30) REVERT: AV 65 SER cc_start: 0.9072 (m) cc_final: 0.8762 (p) REVERT: AV 95 MET cc_start: 0.7836 (tmm) cc_final: 0.7622 (tpp) REVERT: AV 142 ASP cc_start: 0.7872 (p0) cc_final: 0.7587 (p0) REVERT: AW 40 ARG cc_start: 0.8223 (mmm160) cc_final: 0.6827 (ttm110) REVERT: AW 41 ASN cc_start: 0.7358 (t0) cc_final: 0.7013 (t0) REVERT: AX 95 MET cc_start: 0.7773 (tmm) cc_final: 0.7563 (tmm) REVERT: AX 134 GLU cc_start: 0.7861 (tt0) cc_final: 0.7434 (tt0) REVERT: AY 12 LYS cc_start: 0.8542 (mtmt) cc_final: 0.8071 (mmtp) REVERT: AY 65 SER cc_start: 0.8854 (m) cc_final: 0.8341 (p) REVERT: AY 107 GLN cc_start: 0.8418 (mt0) cc_final: 0.8119 (mp10) REVERT: AY 132 GLU cc_start: 0.8599 (mm-30) cc_final: 0.8088 (mm-30) REVERT: AZ 134 GLU cc_start: 0.7998 (tt0) cc_final: 0.7378 (tt0) REVERT: A0 65 SER cc_start: 0.8665 (m) cc_final: 0.8334 (p) REVERT: A0 98 GLU cc_start: 0.7481 (tp30) cc_final: 0.7063 (tm-30) REVERT: A0 106 GLU cc_start: 0.8791 (tm-30) cc_final: 0.8446 (tm-30) REVERT: A0 132 GLU cc_start: 0.8105 (mt-10) cc_final: 0.7882 (mm-30) REVERT: A1 142 ASP cc_start: 0.7713 (p0) cc_final: 0.7469 (p0) REVERT: A3 65 SER cc_start: 0.8982 (m) cc_final: 0.8764 (p) REVERT: A3 98 GLU cc_start: 0.6932 (tm-30) cc_final: 0.6728 (tm-30) REVERT: A3 107 GLN cc_start: 0.8349 (mt0) cc_final: 0.8080 (mt0) REVERT: A3 134 GLU cc_start: 0.7952 (tt0) cc_final: 0.7376 (tt0) REVERT: A4 65 SER cc_start: 0.8829 (m) cc_final: 0.8371 (p) REVERT: A4 117 TYR cc_start: 0.8023 (t80) cc_final: 0.7586 (t80) REVERT: A4 132 GLU cc_start: 0.8379 (mm-30) cc_final: 0.8034 (mm-30) REVERT: A5 36 LEU cc_start: 0.8467 (mt) cc_final: 0.8149 (mt) REVERT: A5 42 LYS cc_start: 0.8873 (ttmm) cc_final: 0.8148 (tmmt) REVERT: A5 107 GLN cc_start: 0.7536 (tp40) cc_final: 0.6809 (tp-100) REVERT: A5 134 GLU cc_start: 0.8295 (tt0) cc_final: 0.7973 (tt0) REVERT: A6 65 SER cc_start: 0.8629 (m) cc_final: 0.8303 (p) REVERT: A6 98 GLU cc_start: 0.7380 (tp30) cc_final: 0.7018 (tm-30) REVERT: A6 103 ILE cc_start: 0.7993 (tp) cc_final: 0.7668 (tp) REVERT: A6 117 TYR cc_start: 0.8133 (t80) cc_final: 0.7295 (t80) REVERT: A6 132 GLU cc_start: 0.8113 (mt-10) cc_final: 0.7853 (mm-30) REVERT: A7 66 CYS cc_start: 0.8980 (p) cc_final: 0.8772 (p) REVERT: A9 12 LYS cc_start: 0.8890 (mtmt) cc_final: 0.8431 (mppt) REVERT: BA 12 LYS cc_start: 0.8656 (mtmt) cc_final: 0.8145 (mttp) REVERT: BA 39 GLU cc_start: 0.8259 (mm-30) cc_final: 0.7974 (mm-30) REVERT: BA 101 LYS cc_start: 0.8792 (tppp) cc_final: 0.8430 (tptt) REVERT: BA 132 GLU cc_start: 0.8455 (mm-30) cc_final: 0.8097 (mm-30) REVERT: BB 134 GLU cc_start: 0.7797 (tt0) cc_final: 0.7522 (tt0) REVERT: BC 65 SER cc_start: 0.8692 (m) cc_final: 0.8376 (p) REVERT: BC 72 THR cc_start: 0.8955 (p) cc_final: 0.8602 (p) REVERT: BC 98 GLU cc_start: 0.7359 (tp30) cc_final: 0.7110 (tm-30) REVERT: BC 132 GLU cc_start: 0.7983 (mt-10) cc_final: 0.7735 (mm-30) REVERT: BD 64 LYS cc_start: 0.7925 (mttt) cc_final: 0.7680 (mttt) REVERT: BD 66 CYS cc_start: 0.8942 (p) cc_final: 0.8726 (p) REVERT: BE 45 LYS cc_start: 0.8350 (mtpp) cc_final: 0.8135 (mtpp) REVERT: BF 12 LYS cc_start: 0.8769 (mtmm) cc_final: 0.8186 (mppt) REVERT: BF 104 THR cc_start: 0.7921 (p) cc_final: 0.7645 (p) REVERT: BF 107 GLN cc_start: 0.8165 (mt0) cc_final: 0.7759 (mp10) REVERT: BG 39 GLU cc_start: 0.8426 (mm-30) cc_final: 0.7989 (mm-30) REVERT: BG 65 SER cc_start: 0.8757 (m) cc_final: 0.8439 (p) REVERT: BH 107 GLN cc_start: 0.7617 (tp40) cc_final: 0.6851 (tp-100) REVERT: BI 12 LYS cc_start: 0.8900 (mtmt) cc_final: 0.8593 (mtmt) REVERT: BI 65 SER cc_start: 0.8578 (m) cc_final: 0.8302 (p) REVERT: BI 72 THR cc_start: 0.8950 (p) cc_final: 0.8625 (p) REVERT: BJ 134 GLU cc_start: 0.8043 (tt0) cc_final: 0.7637 (tt0) REVERT: BK 117 TYR cc_start: 0.8286 (t80) cc_final: 0.7993 (t80) REVERT: BL 12 LYS cc_start: 0.8955 (mtmt) cc_final: 0.8438 (mppt) REVERT: BL 134 GLU cc_start: 0.7763 (tt0) cc_final: 0.7441 (tt0) REVERT: BM 6 THR cc_start: 0.8956 (m) cc_final: 0.8576 (t) REVERT: BM 8 TYR cc_start: 0.8769 (m-80) cc_final: 0.8543 (m-10) REVERT: BM 12 LYS cc_start: 0.9009 (mttt) cc_final: 0.8780 (mttp) REVERT: BM 95 MET cc_start: 0.7956 (ttt) cc_final: 0.7649 (ttp) REVERT: BN 107 GLN cc_start: 0.7989 (tp40) cc_final: 0.7275 (tp-100) REVERT: BO 65 SER cc_start: 0.8662 (m) cc_final: 0.8382 (p) REVERT: BO 79 GLN cc_start: 0.8603 (mt0) cc_final: 0.8206 (mt0) REVERT: BO 106 GLU cc_start: 0.8851 (tm-30) cc_final: 0.8489 (tm-30) REVERT: BO 117 TYR cc_start: 0.7991 (t80) cc_final: 0.7272 (t80) REVERT: BP 101 LYS cc_start: 0.8649 (ttpt) cc_final: 0.8295 (ttpt) REVERT: BP 134 GLU cc_start: 0.7951 (tt0) cc_final: 0.7500 (tt0) REVERT: BR 43 GLN cc_start: 0.8804 (mm110) cc_final: 0.8460 (mm110) REVERT: BR 104 THR cc_start: 0.7875 (p) cc_final: 0.7458 (p) REVERT: BR 107 GLN cc_start: 0.8345 (mt0) cc_final: 0.7929 (mp10) REVERT: BR 134 GLU cc_start: 0.7747 (tt0) cc_final: 0.7516 (tt0) REVERT: BS 8 TYR cc_start: 0.8865 (m-80) cc_final: 0.8622 (m-10) REVERT: BS 50 LEU cc_start: 0.9132 (tp) cc_final: 0.8509 (tt) REVERT: BS 117 TYR cc_start: 0.8132 (t80) cc_final: 0.7692 (t80) REVERT: BT 42 LYS cc_start: 0.8671 (ttmm) cc_final: 0.8322 (tmmt) REVERT: BT 117 TYR cc_start: 0.7903 (t80) cc_final: 0.7554 (t80) REVERT: BU 12 LYS cc_start: 0.8924 (mttt) cc_final: 0.8017 (mtmt) REVERT: BU 23 LYS cc_start: 0.9144 (mtpt) cc_final: 0.8935 (mtpp) REVERT: BU 65 SER cc_start: 0.8494 (m) cc_final: 0.8241 (p) REVERT: BU 132 GLU cc_start: 0.7958 (mt-10) cc_final: 0.7616 (mt-10) REVERT: BW 39 GLU cc_start: 0.8847 (mm-30) cc_final: 0.8546 (mp0) REVERT: BX 134 GLU cc_start: 0.7850 (tt0) cc_final: 0.7181 (tt0) REVERT: BY 8 TYR cc_start: 0.8830 (m-80) cc_final: 0.8247 (m-10) REVERT: BZ 107 GLN cc_start: 0.7788 (tp-100) cc_final: 0.7214 (tp-100) REVERT: BZ 134 GLU cc_start: 0.8133 (tt0) cc_final: 0.7931 (tt0) REVERT: B0 106 GLU cc_start: 0.8830 (tm-30) cc_final: 0.8534 (tm-30) REVERT: B0 117 TYR cc_start: 0.7874 (t80) cc_final: 0.7194 (t80) REVERT: B1 12 LYS cc_start: 0.8820 (mtmm) cc_final: 0.8609 (mttp) REVERT: B1 66 CYS cc_start: 0.8909 (p) cc_final: 0.8672 (p) REVERT: B1 134 GLU cc_start: 0.7774 (tt0) cc_final: 0.7274 (tt0) REVERT: B2 117 TYR cc_start: 0.8265 (t80) cc_final: 0.7995 (t80) REVERT: B2 137 ARG cc_start: 0.5440 (tpt170) cc_final: 0.5027 (tpp-160) REVERT: B3 44 LEU cc_start: 0.8221 (mt) cc_final: 0.7927 (mt) REVERT: B3 134 GLU cc_start: 0.7778 (tt0) cc_final: 0.7478 (tt0) REVERT: B5 107 GLN cc_start: 0.7541 (tp-100) cc_final: 0.7175 (tp-100) REVERT: B5 134 GLU cc_start: 0.8101 (tt0) cc_final: 0.7867 (tt0) outliers start: 1 outliers final: 1 residues processed: 4141 average time/residue: 1.1521 time to fit residues: 8468.2685 Evaluate side-chains 3544 residues out of total 15840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 3543 time to evaluate : 12.054 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1848 random chunks: chunk 1487 optimal weight: 8.9990 chunk 1013 optimal weight: 2.9990 chunk 25 optimal weight: 10.0000 chunk 1330 optimal weight: 20.0000 chunk 737 optimal weight: 10.0000 chunk 1524 optimal weight: 0.0020 chunk 1234 optimal weight: 4.9990 chunk 2 optimal weight: 8.9990 chunk 912 optimal weight: 8.9990 chunk 1603 optimal weight: 2.9990 chunk 450 optimal weight: 0.0060 overall best weight: 2.2010 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 79 GLN ** D 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 79 GLN ** X 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 41 ASN 5 71 GLN 9 41 ASN d 135 HIS h 71 GLN ** i 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 71 GLN v 34 ASN v 107 GLN z 71 GLN ** AB 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AL 135 HIS ** AN 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 107 GLN ** AT 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AT 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A5 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A5 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A6 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BB 79 GLN BB 107 GLN BB 135 HIS BH 79 GLN BH 135 HIS BK 79 GLN ** BN 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BN 79 GLN ** BQ 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BT 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B4 71 GLN B6 135 HIS Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8140 moved from start: 0.5306 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.059 147840 Z= 0.202 Angle : 0.582 6.717 202092 Z= 0.306 Chirality : 0.045 0.183 25344 Planarity : 0.004 0.051 24948 Dihedral : 5.936 26.660 20196 Min Nonbonded Distance : 2.070 Molprobity Statistics. All-atom Clashscore : 7.02 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.16 % Favored : 96.84 % Rotamer: Outliers : 0.02 % Allowed : 2.55 % Favored : 97.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 16.67 % 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: 0.41 (0.06), residues: 19140 helix: -2.70 (0.15), residues: 880 sheet: -0.18 (0.06), residues: 6248 loop : 0.96 (0.06), residues: 12012 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.002 TRP b 5 HIS 0.006 0.001 HISBZ 135 PHE 0.018 0.001 PHE e 144 TYR 0.021 0.002 TYRBO 115 ARG 0.009 0.001 ARGBW 40 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 38280 Ramachandran restraints generated. 19140 Oldfield, 0 Emsley, 19140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 38280 Ramachandran restraints generated. 19140 Oldfield, 0 Emsley, 19140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4136 residues out of total 15840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 4133 time to evaluate : 12.400 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 65 SER cc_start: 0.8604 (m) cc_final: 0.8157 (p) REVERT: A 117 TYR cc_start: 0.7858 (t80) cc_final: 0.7655 (t80) REVERT: B 66 CYS cc_start: 0.8961 (p) cc_final: 0.8713 (p) REVERT: B 134 GLU cc_start: 0.7938 (tt0) cc_final: 0.7474 (tt0) REVERT: C 98 GLU cc_start: 0.7555 (tp30) cc_final: 0.6841 (tm-30) REVERT: C 107 GLN cc_start: 0.8232 (mt0) cc_final: 0.7910 (mt0) REVERT: C 117 TYR cc_start: 0.7902 (t80) cc_final: 0.7251 (t80) REVERT: D 107 GLN cc_start: 0.8000 (tp40) cc_final: 0.7585 (tp40) REVERT: E 23 LYS cc_start: 0.9095 (mttm) cc_final: 0.8879 (mtpm) REVERT: E 98 GLU cc_start: 0.7490 (tp30) cc_final: 0.6935 (tm-30) REVERT: F 41 ASN cc_start: 0.7367 (m-40) cc_final: 0.7053 (t0) REVERT: F 95 MET cc_start: 0.7933 (tmm) cc_final: 0.7691 (tpp) REVERT: F 134 GLU cc_start: 0.7813 (tt0) cc_final: 0.7407 (tt0) REVERT: G 12 LYS cc_start: 0.8980 (mttt) cc_final: 0.8697 (mtmm) REVERT: G 39 GLU cc_start: 0.8944 (mm-30) cc_final: 0.8532 (mp0) REVERT: G 65 SER cc_start: 0.8606 (m) cc_final: 0.8255 (p) REVERT: G 71 GLN cc_start: 0.9216 (tp40) cc_final: 0.8938 (tp40) REVERT: H 2 ILE cc_start: 0.8211 (tp) cc_final: 0.7886 (mp) REVERT: I 12 LYS cc_start: 0.8904 (mtmt) cc_final: 0.8481 (mttt) REVERT: I 79 GLN cc_start: 0.8354 (mt0) cc_final: 0.7776 (mt0) REVERT: I 115 TYR cc_start: 0.6798 (m-80) cc_final: 0.6517 (m-80) REVERT: I 132 GLU cc_start: 0.7726 (mt-10) cc_final: 0.7321 (mt-10) REVERT: I 136 VAL cc_start: 0.8382 (t) cc_final: 0.8164 (t) REVERT: I 137 ARG cc_start: 0.8090 (ttm-80) cc_final: 0.7873 (ttm-80) REVERT: K 21 GLU cc_start: 0.8340 (mm-30) cc_final: 0.7945 (mm-30) REVERT: K 65 SER cc_start: 0.8357 (m) cc_final: 0.8085 (p) REVERT: L 12 LYS cc_start: 0.8903 (mtmt) cc_final: 0.8644 (mttp) REVERT: L 82 LEU cc_start: 0.8554 (mt) cc_final: 0.7931 (tt) REVERT: L 134 GLU cc_start: 0.7888 (tt0) cc_final: 0.7300 (tt0) REVERT: M 12 LYS cc_start: 0.8936 (mttt) cc_final: 0.8595 (mtpt) REVERT: M 65 SER cc_start: 0.8699 (m) cc_final: 0.8223 (p) REVERT: M 126 ASP cc_start: 0.8979 (m-30) cc_final: 0.8666 (m-30) REVERT: N 66 CYS cc_start: 0.8920 (p) cc_final: 0.8662 (p) REVERT: N 134 GLU cc_start: 0.8131 (tt0) cc_final: 0.7622 (tt0) REVERT: O 8 TYR cc_start: 0.8588 (m-80) cc_final: 0.8255 (m-80) REVERT: O 106 GLU cc_start: 0.8694 (tp30) cc_final: 0.8390 (tp30) REVERT: P 39 GLU cc_start: 0.8378 (mp0) cc_final: 0.8143 (mp0) REVERT: P 115 TYR cc_start: 0.8126 (m-80) cc_final: 0.7879 (m-80) REVERT: Q 6 THR cc_start: 0.8308 (p) cc_final: 0.8029 (p) REVERT: Q 65 SER cc_start: 0.8373 (m) cc_final: 0.8114 (p) REVERT: Q 126 ASP cc_start: 0.8514 (m-30) cc_final: 0.8061 (m-30) REVERT: R 12 LYS cc_start: 0.8931 (mtmt) cc_final: 0.8508 (mttp) REVERT: R 82 LEU cc_start: 0.8580 (mt) cc_final: 0.7893 (tt) REVERT: R 95 MET cc_start: 0.7874 (tmm) cc_final: 0.7465 (tmm) REVERT: R 134 GLU cc_start: 0.7768 (tt0) cc_final: 0.7270 (tt0) REVERT: S 65 SER cc_start: 0.8774 (m) cc_final: 0.8414 (p) REVERT: S 137 ARG cc_start: 0.8663 (ttp-110) cc_final: 0.7960 (ttm170) REVERT: T 134 GLU cc_start: 0.7951 (tt0) cc_final: 0.7440 (tt0) REVERT: U 8 TYR cc_start: 0.8439 (m-80) cc_final: 0.8163 (m-80) REVERT: U 95 MET cc_start: 0.8298 (ttt) cc_final: 0.7814 (ttp) REVERT: U 132 GLU cc_start: 0.7806 (mt-10) cc_final: 0.7493 (mt-10) REVERT: X 82 LEU cc_start: 0.8650 (mt) cc_final: 0.7950 (tt) REVERT: Y 65 SER cc_start: 0.8712 (m) cc_final: 0.8443 (p) REVERT: Y 71 GLN cc_start: 0.9212 (tp40) cc_final: 0.8937 (tp40) REVERT: Z 34 ASN cc_start: 0.8425 (m-40) cc_final: 0.8195 (m-40) REVERT: Z 134 GLU cc_start: 0.7831 (tt0) cc_final: 0.7444 (tt0) REVERT: 0 8 TYR cc_start: 0.8595 (m-80) cc_final: 0.8350 (m-80) REVERT: 0 12 LYS cc_start: 0.9038 (mttt) cc_final: 0.8819 (mttp) REVERT: 0 95 MET cc_start: 0.8304 (ttt) cc_final: 0.8041 (ttp) REVERT: 0 142 ASP cc_start: 0.8471 (p0) cc_final: 0.7980 (p0) REVERT: 1 107 GLN cc_start: 0.7476 (tp-100) cc_final: 0.7159 (tp-100) REVERT: 2 65 SER cc_start: 0.8467 (m) cc_final: 0.8184 (p) REVERT: 2 126 ASP cc_start: 0.8578 (m-30) cc_final: 0.8050 (m-30) REVERT: 3 12 LYS cc_start: 0.8816 (mtmt) cc_final: 0.8579 (mttp) REVERT: 4 65 SER cc_start: 0.8665 (m) cc_final: 0.8303 (p) REVERT: 5 134 GLU cc_start: 0.8146 (tt0) cc_final: 0.7625 (tt0) REVERT: 6 95 MET cc_start: 0.8299 (ttt) cc_final: 0.7956 (ttp) REVERT: 6 103 ILE cc_start: 0.8507 (mm) cc_final: 0.8238 (tp) REVERT: 6 117 TYR cc_start: 0.8044 (t80) cc_final: 0.7185 (t80) REVERT: 9 12 LYS cc_start: 0.8931 (mtmt) cc_final: 0.8693 (mttp) REVERT: 9 82 LEU cc_start: 0.8639 (mt) cc_final: 0.7944 (tt) REVERT: 9 134 GLU cc_start: 0.7854 (tt0) cc_final: 0.7533 (tt0) REVERT: a 65 SER cc_start: 0.8753 (m) cc_final: 0.8381 (p) REVERT: a 71 GLN cc_start: 0.9228 (tp40) cc_final: 0.8977 (tp40) REVERT: b 5 TRP cc_start: 0.8280 (m-90) cc_final: 0.7462 (m-10) REVERT: b 134 GLU cc_start: 0.7965 (tt0) cc_final: 0.7692 (tt0) REVERT: c 95 MET cc_start: 0.8260 (ttt) cc_final: 0.7887 (ttp) REVERT: c 98 GLU cc_start: 0.7792 (tp30) cc_final: 0.7232 (tm-30) REVERT: e 65 SER cc_start: 0.8391 (m) cc_final: 0.8168 (p) REVERT: e 117 TYR cc_start: 0.8070 (t80) cc_final: 0.7367 (t80) REVERT: e 145 THR cc_start: 0.8095 (p) cc_final: 0.7697 (p) REVERT: f 82 LEU cc_start: 0.8568 (mt) cc_final: 0.7989 (tt) REVERT: f 134 GLU cc_start: 0.7616 (tt0) cc_final: 0.7309 (tt0) REVERT: g 65 SER cc_start: 0.8655 (m) cc_final: 0.8366 (p) REVERT: g 71 GLN cc_start: 0.9244 (tp40) cc_final: 0.9024 (tp40) REVERT: g 126 ASP cc_start: 0.8977 (m-30) cc_final: 0.8638 (m-30) REVERT: h 12 LYS cc_start: 0.8868 (mtmm) cc_final: 0.8622 (mttp) REVERT: h 134 GLU cc_start: 0.8031 (tt0) cc_final: 0.7633 (tt0) REVERT: i 95 MET cc_start: 0.8109 (ttt) cc_final: 0.7816 (ttp) REVERT: i 98 GLU cc_start: 0.7844 (tp30) cc_final: 0.7232 (tm-30) REVERT: i 115 TYR cc_start: 0.6969 (m-80) cc_final: 0.6675 (m-80) REVERT: i 117 TYR cc_start: 0.8223 (t80) cc_final: 0.7370 (t80) REVERT: j 107 GLN cc_start: 0.7753 (tp-100) cc_final: 0.7208 (mm-40) REVERT: k 9 SER cc_start: 0.8435 (m) cc_final: 0.8223 (m) REVERT: l 82 LEU cc_start: 0.8689 (mt) cc_final: 0.8016 (tt) REVERT: l 115 TYR cc_start: 0.7348 (m-80) cc_final: 0.7021 (m-80) REVERT: o 8 TYR cc_start: 0.8677 (m-80) cc_final: 0.8463 (m-80) REVERT: p 107 GLN cc_start: 0.7721 (mm-40) cc_final: 0.7195 (tp-100) REVERT: q 65 SER cc_start: 0.8467 (m) cc_final: 0.8232 (p) REVERT: r 82 LEU cc_start: 0.8643 (mt) cc_final: 0.7971 (tt) REVERT: t 98 GLU cc_start: 0.6567 (tm-30) cc_final: 0.6312 (tm-30) REVERT: u 12 LYS cc_start: 0.8453 (mtmm) cc_final: 0.8106 (mttp) REVERT: u 65 SER cc_start: 0.8686 (m) cc_final: 0.8392 (p) REVERT: u 107 GLN cc_start: 0.8424 (mt0) cc_final: 0.8142 (mt0) REVERT: u 117 TYR cc_start: 0.8054 (t80) cc_final: 0.7449 (t80) REVERT: u 132 GLU cc_start: 0.8138 (mm-30) cc_final: 0.7916 (mm-30) REVERT: v 107 GLN cc_start: 0.7771 (tp40) cc_final: 0.6888 (tp-100) REVERT: v 134 GLU cc_start: 0.8056 (tt0) cc_final: 0.7814 (tt0) REVERT: w 98 GLU cc_start: 0.7576 (tp30) cc_final: 0.7026 (tm-30) REVERT: w 141 ASP cc_start: 0.8779 (m-30) cc_final: 0.8427 (m-30) REVERT: x 82 LEU cc_start: 0.8504 (mt) cc_final: 0.7879 (tt) REVERT: x 95 MET cc_start: 0.7814 (tmm) cc_final: 0.7448 (tmm) REVERT: x 134 GLU cc_start: 0.7766 (tt0) cc_final: 0.7407 (tt0) REVERT: z 66 CYS cc_start: 0.9083 (p) cc_final: 0.8826 (p) REVERT: AA 107 GLN cc_start: 0.8130 (mt0) cc_final: 0.7921 (mt0) REVERT: AA 117 TYR cc_start: 0.8005 (t80) cc_final: 0.7400 (t80) REVERT: AB 107 GLN cc_start: 0.7865 (tp40) cc_final: 0.6837 (tp-100) REVERT: AC 65 SER cc_start: 0.8543 (m) cc_final: 0.8253 (p) REVERT: AC 98 GLU cc_start: 0.7497 (tp30) cc_final: 0.7116 (tp30) REVERT: AC 107 GLN cc_start: 0.8592 (mt0) cc_final: 0.8276 (mt0) REVERT: AD 36 LEU cc_start: 0.8895 (mt) cc_final: 0.8576 (mt) REVERT: AD 134 GLU cc_start: 0.7699 (tt0) cc_final: 0.7473 (tt0) REVERT: AD 142 ASP cc_start: 0.7816 (p0) cc_final: 0.7594 (p0) REVERT: AF 66 CYS cc_start: 0.9078 (p) cc_final: 0.8692 (p) REVERT: AF 107 GLN cc_start: 0.8103 (mt0) cc_final: 0.7850 (mt0) REVERT: AG 8 TYR cc_start: 0.8672 (m-80) cc_final: 0.8405 (m-10) REVERT: AG 65 SER cc_start: 0.8623 (m) cc_final: 0.8419 (p) REVERT: AG 98 GLU cc_start: 0.7584 (tp30) cc_final: 0.6903 (tm-30) REVERT: AG 107 GLN cc_start: 0.8363 (mt0) cc_final: 0.8021 (mt0) REVERT: AG 117 TYR cc_start: 0.8132 (t80) cc_final: 0.7302 (t80) REVERT: AH 107 GLN cc_start: 0.8016 (tp40) cc_final: 0.7734 (tp40) REVERT: AH 134 GLU cc_start: 0.8003 (tt0) cc_final: 0.7080 (tt0) REVERT: AI 5 TRP cc_start: 0.8032 (m-10) cc_final: 0.7672 (m-10) REVERT: AI 8 TYR cc_start: 0.8974 (m-80) cc_final: 0.8682 (m-80) REVERT: AI 12 LYS cc_start: 0.8757 (mtmt) cc_final: 0.8212 (mtpt) REVERT: AI 98 GLU cc_start: 0.7544 (tp30) cc_final: 0.7014 (tm-30) REVERT: AJ 12 LYS cc_start: 0.8886 (mtmt) cc_final: 0.8564 (mttp) REVERT: AJ 134 GLU cc_start: 0.7885 (tt0) cc_final: 0.7497 (tt0) REVERT: AK 12 LYS cc_start: 0.8946 (mtmm) cc_final: 0.8541 (ptpp) REVERT: AK 106 GLU cc_start: 0.8272 (tm-30) cc_final: 0.8069 (tm-30) REVERT: AL 107 GLN cc_start: 0.8312 (mt0) cc_final: 0.8071 (mt0) REVERT: AL 134 GLU cc_start: 0.8047 (tt0) cc_final: 0.7567 (tt0) REVERT: AM 12 LYS cc_start: 0.8968 (mttt) cc_final: 0.8514 (mttp) REVERT: AM 65 SER cc_start: 0.8684 (m) cc_final: 0.8373 (p) REVERT: AM 98 GLU cc_start: 0.7449 (tp30) cc_final: 0.6729 (tm-30) REVERT: AM 117 TYR cc_start: 0.8107 (t80) cc_final: 0.7537 (t80) REVERT: AN 107 GLN cc_start: 0.7857 (tp-100) cc_final: 0.6943 (tp-100) REVERT: AO 12 LYS cc_start: 0.8637 (mtmt) cc_final: 0.7991 (mtpt) REVERT: AO 65 SER cc_start: 0.8659 (m) cc_final: 0.8323 (p) REVERT: AO 106 GLU cc_start: 0.8431 (tm-30) cc_final: 0.8001 (tm-30) REVERT: AO 117 TYR cc_start: 0.7990 (t80) cc_final: 0.7168 (t80) REVERT: AO 132 GLU cc_start: 0.8236 (mm-30) cc_final: 0.7729 (mm-30) REVERT: AP 95 MET cc_start: 0.7896 (tmm) cc_final: 0.7468 (tmm) REVERT: AP 134 GLU cc_start: 0.8093 (tt0) cc_final: 0.7698 (tt0) REVERT: AP 142 ASP cc_start: 0.7903 (p0) cc_final: 0.7578 (p0) REVERT: AQ 65 SER cc_start: 0.8870 (m) cc_final: 0.8570 (p) REVERT: AR 134 GLU cc_start: 0.8008 (tt0) cc_final: 0.7487 (tt0) REVERT: AS 12 LYS cc_start: 0.8717 (mtmt) cc_final: 0.8173 (mttt) REVERT: AS 65 SER cc_start: 0.8704 (m) cc_final: 0.8481 (p) REVERT: AS 98 GLU cc_start: 0.7724 (tp30) cc_final: 0.7033 (tm-30) REVERT: AS 132 GLU cc_start: 0.8140 (mm-30) cc_final: 0.7848 (mm-30) REVERT: AT 40 ARG cc_start: 0.7882 (mmm160) cc_final: 0.7418 (tpt90) REVERT: AU 8 TYR cc_start: 0.9105 (m-80) cc_final: 0.8722 (m-80) REVERT: AU 9 SER cc_start: 0.8417 (m) cc_final: 0.8212 (m) REVERT: AU 12 LYS cc_start: 0.8743 (mtmt) cc_final: 0.8245 (mtpt) REVERT: AU 65 SER cc_start: 0.8730 (m) cc_final: 0.8423 (p) REVERT: AU 98 GLU cc_start: 0.7266 (tp30) cc_final: 0.6885 (tm-30) REVERT: AU 117 TYR cc_start: 0.8083 (t80) cc_final: 0.7476 (t80) REVERT: AU 132 GLU cc_start: 0.8200 (mm-30) cc_final: 0.7930 (mm-30) REVERT: AV 65 SER cc_start: 0.9122 (m) cc_final: 0.8820 (p) REVERT: AV 134 GLU cc_start: 0.7782 (tt0) cc_final: 0.7278 (tt0) REVERT: AV 142 ASP cc_start: 0.7900 (p0) cc_final: 0.7588 (p0) REVERT: AW 40 ARG cc_start: 0.8115 (mmm160) cc_final: 0.6802 (ttm110) REVERT: AW 65 SER cc_start: 0.8857 (m) cc_final: 0.8463 (p) REVERT: AX 134 GLU cc_start: 0.7794 (tt0) cc_final: 0.7202 (tt0) REVERT: AY 12 LYS cc_start: 0.8464 (mtmt) cc_final: 0.7937 (mppt) REVERT: AY 65 SER cc_start: 0.8830 (m) cc_final: 0.8461 (p) REVERT: AY 95 MET cc_start: 0.7895 (ttt) cc_final: 0.7571 (ttp) REVERT: AY 98 GLU cc_start: 0.7726 (tp30) cc_final: 0.6915 (tm-30) REVERT: AY 104 THR cc_start: 0.8691 (p) cc_final: 0.8110 (p) REVERT: AY 107 GLN cc_start: 0.8264 (mt0) cc_final: 0.8064 (mp10) REVERT: AY 132 GLU cc_start: 0.8340 (mm-30) cc_final: 0.7434 (mm-30) REVERT: AZ 107 GLN cc_start: 0.7381 (tp-100) cc_final: 0.6739 (tp-100) REVERT: AZ 134 GLU cc_start: 0.7982 (tt0) cc_final: 0.7362 (tt0) REVERT: A0 9 SER cc_start: 0.8385 (m) cc_final: 0.8176 (m) REVERT: A0 65 SER cc_start: 0.8580 (m) cc_final: 0.8270 (p) REVERT: A0 106 GLU cc_start: 0.8743 (tm-30) cc_final: 0.8381 (tm-30) REVERT: A1 134 GLU cc_start: 0.7858 (tt0) cc_final: 0.7531 (tt0) REVERT: A1 142 ASP cc_start: 0.7813 (p0) cc_final: 0.7504 (p0) REVERT: A2 65 SER cc_start: 0.8940 (m) cc_final: 0.8475 (p) REVERT: A3 65 SER cc_start: 0.9032 (m) cc_final: 0.8805 (p) REVERT: A3 98 GLU cc_start: 0.6837 (tm-30) cc_final: 0.6606 (tm-30) REVERT: A3 107 GLN cc_start: 0.8129 (mt0) cc_final: 0.7921 (mt0) REVERT: A3 134 GLU cc_start: 0.7947 (tt0) cc_final: 0.7380 (tt0) REVERT: A4 12 LYS cc_start: 0.9003 (mppt) cc_final: 0.8202 (mmtm) REVERT: A4 65 SER cc_start: 0.8769 (m) cc_final: 0.8440 (p) REVERT: A4 95 MET cc_start: 0.7950 (ttt) cc_final: 0.7554 (ttp) REVERT: A4 98 GLU cc_start: 0.7759 (tp30) cc_final: 0.7087 (tm-30) REVERT: A4 117 TYR cc_start: 0.8035 (t80) cc_final: 0.7558 (t80) REVERT: A5 42 LYS cc_start: 0.8766 (ttmm) cc_final: 0.8423 (tppt) REVERT: A5 107 GLN cc_start: 0.7453 (tp40) cc_final: 0.6683 (tp-100) REVERT: A6 65 SER cc_start: 0.8529 (m) cc_final: 0.8261 (p) REVERT: A6 98 GLU cc_start: 0.7350 (tp30) cc_final: 0.7110 (tm-30) REVERT: A6 117 TYR cc_start: 0.8069 (t80) cc_final: 0.7232 (t80) REVERT: A8 65 SER cc_start: 0.8826 (m) cc_final: 0.8484 (p) REVERT: A9 12 LYS cc_start: 0.8818 (mtmt) cc_final: 0.8317 (mppt) REVERT: BA 12 LYS cc_start: 0.8537 (mtmt) cc_final: 0.7837 (mppt) REVERT: BA 39 GLU cc_start: 0.8190 (mm-30) cc_final: 0.7885 (mm-30) REVERT: BA 65 SER cc_start: 0.8667 (m) cc_final: 0.8310 (p) REVERT: BA 98 GLU cc_start: 0.7638 (tp30) cc_final: 0.6916 (tm-30) REVERT: BA 103 ILE cc_start: 0.8159 (tp) cc_final: 0.7784 (tp) REVERT: BA 117 TYR cc_start: 0.8111 (t80) cc_final: 0.7534 (t80) REVERT: BA 132 GLU cc_start: 0.8313 (mm-30) cc_final: 0.7504 (mm-30) REVERT: BB 107 GLN cc_start: 0.7571 (tp40) cc_final: 0.6904 (tp-100) REVERT: BB 134 GLU cc_start: 0.7825 (tt0) cc_final: 0.7542 (tt0) REVERT: BC 65 SER cc_start: 0.8618 (m) cc_final: 0.8255 (p) REVERT: BC 132 GLU cc_start: 0.7883 (mt-10) cc_final: 0.7668 (mm-30) REVERT: BD 5 TRP cc_start: 0.8167 (m-90) cc_final: 0.7940 (m-90) REVERT: BD 64 LYS cc_start: 0.7910 (mttt) cc_final: 0.7664 (mttt) REVERT: BD 134 GLU cc_start: 0.7958 (tt0) cc_final: 0.7150 (tt0) REVERT: BE 65 SER cc_start: 0.8890 (m) cc_final: 0.8433 (p) REVERT: BF 134 GLU cc_start: 0.7359 (tt0) cc_final: 0.7014 (tt0) REVERT: BG 39 GLU cc_start: 0.8348 (mm-30) cc_final: 0.8093 (mm-30) REVERT: BG 65 SER cc_start: 0.8806 (m) cc_final: 0.8568 (p) REVERT: BG 95 MET cc_start: 0.7880 (ttt) cc_final: 0.7623 (ttm) REVERT: BG 101 LYS cc_start: 0.8804 (tppp) cc_final: 0.8460 (tptt) REVERT: BH 23 LYS cc_start: 0.9211 (mttt) cc_final: 0.9001 (mttt) REVERT: BH 107 GLN cc_start: 0.7502 (tp40) cc_final: 0.6682 (tp-100) REVERT: BH 134 GLU cc_start: 0.8028 (tt0) cc_final: 0.7736 (tt0) REVERT: BI 12 LYS cc_start: 0.8756 (mtmt) cc_final: 0.8113 (mtmt) REVERT: BI 65 SER cc_start: 0.8625 (m) cc_final: 0.8329 (p) REVERT: BK 65 SER cc_start: 0.8809 (m) cc_final: 0.8439 (p) REVERT: BK 117 TYR cc_start: 0.8218 (t80) cc_final: 0.7791 (t80) REVERT: BL 12 LYS cc_start: 0.8876 (mtmt) cc_final: 0.8326 (mppt) REVERT: BL 134 GLU cc_start: 0.7715 (tt0) cc_final: 0.7453 (tt0) REVERT: BM 8 TYR cc_start: 0.8725 (m-80) cc_final: 0.8400 (m-10) REVERT: BM 65 SER cc_start: 0.8914 (m) cc_final: 0.8548 (p) REVERT: BM 95 MET cc_start: 0.7743 (ttt) cc_final: 0.7426 (ttm) REVERT: BN 107 GLN cc_start: 0.7824 (tp40) cc_final: 0.7014 (tp-100) REVERT: BO 65 SER cc_start: 0.8555 (m) cc_final: 0.8229 (p) REVERT: BO 79 GLN cc_start: 0.8631 (mt0) cc_final: 0.8286 (mt0) REVERT: BO 117 TYR cc_start: 0.8028 (t80) cc_final: 0.7359 (t80) REVERT: BP 101 LYS cc_start: 0.8589 (ttpt) cc_final: 0.8377 (ttpt) REVERT: BQ 65 SER cc_start: 0.8628 (m) cc_final: 0.8398 (p) REVERT: BR 43 GLN cc_start: 0.8764 (mm110) cc_final: 0.8499 (mm110) REVERT: BR 71 GLN cc_start: 0.8581 (mm-40) cc_final: 0.8161 (mt0) REVERT: BS 8 TYR cc_start: 0.8961 (m-80) cc_final: 0.8634 (m-10) REVERT: BS 39 GLU cc_start: 0.8203 (tp30) cc_final: 0.7964 (mm-30) REVERT: BS 65 SER cc_start: 0.8803 (m) cc_final: 0.8492 (p) REVERT: BS 117 TYR cc_start: 0.8131 (t80) cc_final: 0.7495 (t80) REVERT: BT 36 LEU cc_start: 0.8392 (mp) cc_final: 0.7999 (mt) REVERT: BT 42 LYS cc_start: 0.8706 (ttmm) cc_final: 0.8429 (ttmm) REVERT: BT 117 TYR cc_start: 0.7850 (t80) cc_final: 0.7466 (t80) REVERT: BU 12 LYS cc_start: 0.8936 (mttt) cc_final: 0.8021 (mtmt) REVERT: BU 65 SER cc_start: 0.8495 (m) cc_final: 0.8284 (p) REVERT: BU 79 GLN cc_start: 0.8463 (mt0) cc_final: 0.8012 (mt0) REVERT: BU 98 GLU cc_start: 0.7263 (tp30) cc_final: 0.6930 (tm-30) REVERT: BU 141 ASP cc_start: 0.8626 (m-30) cc_final: 0.8404 (m-30) REVERT: BV 134 GLU cc_start: 0.7965 (tt0) cc_final: 0.7591 (tt0) REVERT: BW 41 ASN cc_start: 0.7088 (t0) cc_final: 0.6848 (t0) REVERT: BW 65 SER cc_start: 0.8620 (m) cc_final: 0.8201 (p) REVERT: BX 134 GLU cc_start: 0.7828 (tt0) cc_final: 0.7336 (tt0) REVERT: BY 8 TYR cc_start: 0.8766 (m-80) cc_final: 0.8294 (m-10) REVERT: BY 65 SER cc_start: 0.8750 (m) cc_final: 0.8462 (p) REVERT: BZ 107 GLN cc_start: 0.7714 (tp-100) cc_final: 0.7118 (tp-100) REVERT: B0 106 GLU cc_start: 0.8776 (tm-30) cc_final: 0.8449 (tm-30) REVERT: B0 117 TYR cc_start: 0.7868 (t80) cc_final: 0.7192 (t80) REVERT: B1 12 LYS cc_start: 0.8759 (mtmm) cc_final: 0.8521 (mttp) REVERT: B1 66 CYS cc_start: 0.8969 (p) cc_final: 0.8686 (p) REVERT: B1 134 GLU cc_start: 0.7677 (tt0) cc_final: 0.7364 (tt0) REVERT: B2 65 SER cc_start: 0.8710 (m) cc_final: 0.8365 (p) REVERT: B2 117 TYR cc_start: 0.8206 (t80) cc_final: 0.7912 (t80) REVERT: B2 137 ARG cc_start: 0.5669 (tpt170) cc_final: 0.5194 (tpp-160) REVERT: B3 9 SER cc_start: 0.8738 (m) cc_final: 0.8526 (m) REVERT: B3 134 GLU cc_start: 0.7796 (tt0) cc_final: 0.7433 (tt0) REVERT: B4 12 LYS cc_start: 0.8945 (mtmt) cc_final: 0.7878 (mttp) REVERT: B4 65 SER cc_start: 0.8778 (m) cc_final: 0.8373 (p) REVERT: B4 101 LYS cc_start: 0.7928 (tptt) cc_final: 0.7649 (tppp) REVERT: B5 107 GLN cc_start: 0.7548 (tp-100) cc_final: 0.7116 (tp-100) REVERT: B5 134 GLU cc_start: 0.8064 (tt0) cc_final: 0.7696 (tt0) REVERT: B6 134 GLU cc_start: 0.7767 (tt0) cc_final: 0.7304 (tt0) REVERT: B7 106 GLU cc_start: 0.8166 (tp30) cc_final: 0.7902 (tp30) outliers start: 3 outliers final: 2 residues processed: 4133 average time/residue: 1.1893 time to fit residues: 8778.7649 Evaluate side-chains 3587 residues out of total 15840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 3585 time to evaluate : 11.159 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1848 random chunks: chunk 600 optimal weight: 0.9990 chunk 1608 optimal weight: 0.7980 chunk 353 optimal weight: 3.9990 chunk 1048 optimal weight: 0.0040 chunk 440 optimal weight: 2.9990 chunk 1788 optimal weight: 6.9990 chunk 1484 optimal weight: 0.1980 chunk 827 optimal weight: 0.6980 chunk 148 optimal weight: 0.0050 chunk 591 optimal weight: 10.0000 chunk 938 optimal weight: 0.0970 overall best weight: 0.2004 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 71 GLN C 130 HIS ** D 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 130 HIS H 79 GLN L 41 ASN O 71 GLN R 41 ASN V 130 HIS Z 79 GLN 1 130 HIS 5 79 GLN b 79 GLN h 79 GLN n 79 GLN o 130 HIS t 71 GLN t 79 GLN z 79 GLN ** AB 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 130 HIS AF 79 GLN ** AN 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AN 130 HIS AO 107 GLN ** AT 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AX 79 GLN A4 79 GLN ** A5 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A6 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BB 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BM 43 GLN ** BN 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BQ 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2 130 HIS ** B5 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7970 moved from start: 0.5745 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.032 147840 Z= 0.126 Angle : 0.535 7.379 202092 Z= 0.275 Chirality : 0.044 0.169 25344 Planarity : 0.004 0.052 24948 Dihedral : 4.995 23.217 20196 Min Nonbonded Distance : 2.139 Molprobity Statistics. All-atom Clashscore : 6.57 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.99 % Favored : 98.01 % Rotamer: Outliers : 0.01 % Allowed : 1.76 % Favored : 98.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 16.67 % 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: 1.04 (0.06), residues: 19140 helix: -1.71 (0.25), residues: 352 sheet: 0.16 (0.06), residues: 6512 loop : 1.30 (0.06), residues: 12276 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRPBV 5 HIS 0.007 0.001 HIS n 130 PHE 0.016 0.001 PHEAA 144 TYR 0.022 0.002 TYR d 117 ARG 0.008 0.001 ARGBE 48 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 38280 Ramachandran restraints generated. 19140 Oldfield, 0 Emsley, 19140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 38280 Ramachandran restraints generated. 19140 Oldfield, 0 Emsley, 19140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4429 residues out of total 15840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 4427 time to evaluate : 11.061 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 23 LYS cc_start: 0.8897 (mttp) cc_final: 0.8666 (mmtp) REVERT: A 65 SER cc_start: 0.8544 (m) cc_final: 0.8294 (p) REVERT: A 66 CYS cc_start: 0.8491 (p) cc_final: 0.8225 (p) REVERT: B 134 GLU cc_start: 0.7804 (tt0) cc_final: 0.7473 (tt0) REVERT: C 95 MET cc_start: 0.7965 (ttt) cc_final: 0.7594 (ttp) REVERT: D 78 PHE cc_start: 0.8571 (m-80) cc_final: 0.8264 (m-80) REVERT: D 107 GLN cc_start: 0.7845 (tp40) cc_final: 0.7333 (tp-100) REVERT: E 23 LYS cc_start: 0.9092 (mttm) cc_final: 0.8882 (mtpm) REVERT: E 49 VAL cc_start: 0.9055 (t) cc_final: 0.8853 (t) REVERT: F 41 ASN cc_start: 0.7125 (m-40) cc_final: 0.6841 (t0) REVERT: F 95 MET cc_start: 0.7883 (tmm) cc_final: 0.7641 (tpp) REVERT: F 134 GLU cc_start: 0.7769 (tt0) cc_final: 0.7385 (tt0) REVERT: G 12 LYS cc_start: 0.8858 (mttt) cc_final: 0.8592 (mtmm) REVERT: G 39 GLU cc_start: 0.8911 (mm-30) cc_final: 0.8446 (mp0) REVERT: G 65 SER cc_start: 0.8472 (m) cc_final: 0.8217 (p) REVERT: G 79 GLN cc_start: 0.8386 (mt0) cc_final: 0.8079 (mt0) REVERT: H 2 ILE cc_start: 0.8226 (tp) cc_final: 0.7966 (mp) REVERT: I 12 LYS cc_start: 0.8830 (mtmt) cc_final: 0.8364 (mttt) REVERT: I 132 GLU cc_start: 0.7398 (mt-10) cc_final: 0.6989 (mt-10) REVERT: J 16 SER cc_start: 0.9050 (m) cc_final: 0.8716 (p) REVERT: J 107 GLN cc_start: 0.7167 (tp-100) cc_final: 0.6931 (tp-100) REVERT: K 21 GLU cc_start: 0.8256 (mm-30) cc_final: 0.7806 (mm-30) REVERT: K 126 ASP cc_start: 0.8356 (m-30) cc_final: 0.7881 (m-30) REVERT: L 12 LYS cc_start: 0.8883 (mtmt) cc_final: 0.8564 (mttp) REVERT: L 82 LEU cc_start: 0.8237 (mt) cc_final: 0.7638 (tt) REVERT: L 104 THR cc_start: 0.8011 (m) cc_final: 0.7560 (p) REVERT: L 134 GLU cc_start: 0.7814 (tt0) cc_final: 0.7171 (tt0) REVERT: M 12 LYS cc_start: 0.8757 (mttt) cc_final: 0.8459 (mtpt) REVERT: M 65 SER cc_start: 0.8600 (m) cc_final: 0.8266 (p) REVERT: M 126 ASP cc_start: 0.8963 (m-30) cc_final: 0.8676 (m-30) REVERT: N 134 GLU cc_start: 0.7914 (tt0) cc_final: 0.7470 (tt0) REVERT: O 8 TYR cc_start: 0.8500 (m-80) cc_final: 0.8226 (m-80) REVERT: O 12 LYS cc_start: 0.8890 (mttt) cc_final: 0.8448 (mttp) REVERT: O 78 PHE cc_start: 0.8265 (m-80) cc_final: 0.7719 (m-80) REVERT: O 106 GLU cc_start: 0.8570 (tp30) cc_final: 0.8243 (tp30) REVERT: O 132 GLU cc_start: 0.7803 (mt-10) cc_final: 0.7286 (mt-10) REVERT: P 16 SER cc_start: 0.8977 (m) cc_final: 0.8568 (p) REVERT: P 137 ARG cc_start: 0.8471 (ttp-110) cc_final: 0.7871 (tpt170) REVERT: Q 12 LYS cc_start: 0.8718 (mtmt) cc_final: 0.8478 (mttt) REVERT: Q 39 GLU cc_start: 0.7925 (tp30) cc_final: 0.7647 (tm-30) REVERT: Q 126 ASP cc_start: 0.8267 (m-30) cc_final: 0.7916 (m-30) REVERT: R 12 LYS cc_start: 0.8889 (mtmt) cc_final: 0.8570 (mttp) REVERT: R 95 MET cc_start: 0.7786 (tmm) cc_final: 0.7470 (tmm) REVERT: R 104 THR cc_start: 0.7337 (m) cc_final: 0.7136 (p) REVERT: R 134 GLU cc_start: 0.7649 (tt0) cc_final: 0.7145 (tt0) REVERT: S 65 SER cc_start: 0.8686 (m) cc_final: 0.8344 (p) REVERT: S 137 ARG cc_start: 0.8644 (ttp-110) cc_final: 0.7921 (ttm170) REVERT: T 134 GLU cc_start: 0.7733 (tt0) cc_final: 0.7306 (tt0) REVERT: U 95 MET cc_start: 0.8186 (ttt) cc_final: 0.7706 (ttp) REVERT: U 117 TYR cc_start: 0.7763 (t80) cc_final: 0.7516 (t80) REVERT: U 132 GLU cc_start: 0.7716 (mt-10) cc_final: 0.7442 (mt-10) REVERT: U 142 ASP cc_start: 0.8221 (p0) cc_final: 0.7665 (m-30) REVERT: V 66 CYS cc_start: 0.8827 (p) cc_final: 0.8594 (p) REVERT: V 78 PHE cc_start: 0.8535 (m-80) cc_final: 0.8157 (m-80) REVERT: V 137 ARG cc_start: 0.8491 (ttp-110) cc_final: 0.8018 (tpt170) REVERT: X 104 THR cc_start: 0.7815 (m) cc_final: 0.7424 (p) REVERT: X 134 GLU cc_start: 0.7409 (tt0) cc_final: 0.6909 (tt0) REVERT: Y 71 GLN cc_start: 0.9187 (tp40) cc_final: 0.8891 (tp40) REVERT: Z 36 LEU cc_start: 0.8426 (mp) cc_final: 0.7866 (mp) REVERT: Z 95 MET cc_start: 0.7178 (tmm) cc_final: 0.6679 (ttp) REVERT: 0 95 MET cc_start: 0.8293 (ttt) cc_final: 0.7916 (ttp) REVERT: 0 98 GLU cc_start: 0.8676 (mm-30) cc_final: 0.8394 (mm-30) REVERT: 0 142 ASP cc_start: 0.8169 (p0) cc_final: 0.7578 (m-30) REVERT: 1 78 PHE cc_start: 0.8276 (m-80) cc_final: 0.7958 (m-80) REVERT: 1 107 GLN cc_start: 0.7479 (tp-100) cc_final: 0.7204 (tp-100) REVERT: 1 137 ARG cc_start: 0.8348 (ttp-110) cc_final: 0.7858 (tpt170) REVERT: 2 126 ASP cc_start: 0.8459 (m-30) cc_final: 0.7930 (m-30) REVERT: 2 132 GLU cc_start: 0.6725 (pt0) cc_final: 0.6242 (pt0) REVERT: 2 134 GLU cc_start: 0.6071 (mt-10) cc_final: 0.5595 (pt0) REVERT: 3 134 GLU cc_start: 0.7700 (tt0) cc_final: 0.7414 (tt0) REVERT: 4 12 LYS cc_start: 0.9019 (mtmm) cc_final: 0.8710 (ptpp) REVERT: 4 65 SER cc_start: 0.8658 (m) cc_final: 0.8359 (p) REVERT: 5 134 GLU cc_start: 0.7927 (tt0) cc_final: 0.7439 (tt0) REVERT: 6 95 MET cc_start: 0.8360 (ttt) cc_final: 0.7974 (ttp) REVERT: 6 117 TYR cc_start: 0.7885 (t80) cc_final: 0.7096 (t80) REVERT: 7 65 SER cc_start: 0.8479 (m) cc_final: 0.7957 (p) REVERT: 7 66 CYS cc_start: 0.8823 (p) cc_final: 0.8548 (p) REVERT: 7 78 PHE cc_start: 0.8477 (m-80) cc_final: 0.8134 (m-80) REVERT: 8 79 GLN cc_start: 0.8401 (mp10) cc_final: 0.8106 (mp10) REVERT: 8 126 ASP cc_start: 0.8403 (m-30) cc_final: 0.7895 (m-30) REVERT: 8 136 VAL cc_start: 0.8831 (t) cc_final: 0.8618 (t) REVERT: 9 95 MET cc_start: 0.7760 (tmm) cc_final: 0.7359 (tmm) REVERT: 9 134 GLU cc_start: 0.7847 (tt0) cc_final: 0.7426 (tt0) REVERT: a 65 SER cc_start: 0.8681 (m) cc_final: 0.8332 (p) REVERT: b 5 TRP cc_start: 0.8148 (m-90) cc_final: 0.7736 (m-10) REVERT: b 134 GLU cc_start: 0.7763 (tt0) cc_final: 0.7546 (tt0) REVERT: c 95 MET cc_start: 0.8275 (ttt) cc_final: 0.7924 (ttp) REVERT: c 103 ILE cc_start: 0.8271 (mm) cc_final: 0.7891 (tp) REVERT: c 104 THR cc_start: 0.8227 (p) cc_final: 0.7901 (p) REVERT: d 65 SER cc_start: 0.8404 (m) cc_final: 0.7955 (p) REVERT: d 71 GLN cc_start: 0.8775 (tp40) cc_final: 0.8566 (tp40) REVERT: d 115 TYR cc_start: 0.7771 (m-80) cc_final: 0.7566 (m-80) REVERT: d 137 ARG cc_start: 0.8570 (ttp-110) cc_final: 0.7732 (tpt170) REVERT: e 9 SER cc_start: 0.8106 (m) cc_final: 0.7793 (m) REVERT: e 79 GLN cc_start: 0.8693 (mp10) cc_final: 0.8492 (mp10) REVERT: e 98 GLU cc_start: 0.7402 (tp30) cc_final: 0.7120 (tm-30) REVERT: e 117 TYR cc_start: 0.7794 (t80) cc_final: 0.7239 (t80) REVERT: e 145 THR cc_start: 0.8082 (p) cc_final: 0.7662 (p) REVERT: f 115 TYR cc_start: 0.7410 (m-80) cc_final: 0.7116 (m-80) REVERT: f 134 GLU cc_start: 0.7565 (tt0) cc_final: 0.7274 (tt0) REVERT: g 65 SER cc_start: 0.8561 (m) cc_final: 0.8306 (p) REVERT: g 126 ASP cc_start: 0.8901 (m-30) cc_final: 0.8492 (m-30) REVERT: g 137 ARG cc_start: 0.7700 (tpp-160) cc_final: 0.7317 (tpp-160) REVERT: h 12 LYS cc_start: 0.8838 (mtmm) cc_final: 0.8637 (mttp) REVERT: h 36 LEU cc_start: 0.8725 (mp) cc_final: 0.8470 (mt) REVERT: h 134 GLU cc_start: 0.7893 (tt0) cc_final: 0.7509 (tt0) REVERT: i 12 LYS cc_start: 0.8947 (mttt) cc_final: 0.8679 (mttt) REVERT: i 95 MET cc_start: 0.8128 (ttt) cc_final: 0.7800 (ttp) REVERT: i 117 TYR cc_start: 0.8141 (t80) cc_final: 0.7293 (t80) REVERT: j 8 TYR cc_start: 0.8242 (m-80) cc_final: 0.7810 (m-80) REVERT: j 65 SER cc_start: 0.8546 (m) cc_final: 0.7973 (p) REVERT: j 107 GLN cc_start: 0.7682 (tp-100) cc_final: 0.7228 (tp-100) REVERT: l 115 TYR cc_start: 0.7369 (m-80) cc_final: 0.7058 (m-80) REVERT: m 65 SER cc_start: 0.8465 (m) cc_final: 0.8156 (p) REVERT: o 8 TYR cc_start: 0.8582 (m-80) cc_final: 0.8381 (m-80) REVERT: o 95 MET cc_start: 0.8147 (ttt) cc_final: 0.7794 (ttp) REVERT: o 117 TYR cc_start: 0.7859 (t80) cc_final: 0.7474 (t80) REVERT: p 107 GLN cc_start: 0.7450 (mm-40) cc_final: 0.6974 (tp-100) REVERT: p 112 LEU cc_start: 0.8691 (mt) cc_final: 0.8490 (mt) REVERT: q 9 SER cc_start: 0.8307 (m) cc_final: 0.8039 (m) REVERT: q 117 TYR cc_start: 0.7683 (t80) cc_final: 0.7350 (t80) REVERT: r 95 MET cc_start: 0.7628 (tmm) cc_final: 0.7207 (tmm) REVERT: s 12 LYS cc_start: 0.9052 (mtmm) cc_final: 0.8831 (mtmt) REVERT: s 23 LYS cc_start: 0.8843 (mmtp) cc_final: 0.8602 (mmtp) REVERT: s 65 SER cc_start: 0.8638 (m) cc_final: 0.8273 (p) REVERT: t 95 MET cc_start: 0.7443 (tmm) cc_final: 0.7240 (tmm) REVERT: u 12 LYS cc_start: 0.8412 (mtmm) cc_final: 0.8047 (mttp) REVERT: u 107 GLN cc_start: 0.8197 (mt0) cc_final: 0.7862 (mt0) REVERT: u 117 TYR cc_start: 0.7967 (t80) cc_final: 0.7310 (t80) REVERT: u 132 GLU cc_start: 0.8079 (mm-30) cc_final: 0.7805 (mm-30) REVERT: v 78 PHE cc_start: 0.8503 (m-80) cc_final: 0.8146 (m-80) REVERT: w 9 SER cc_start: 0.8418 (m) cc_final: 0.8150 (m) REVERT: w 117 TYR cc_start: 0.7634 (t80) cc_final: 0.7368 (t80) REVERT: w 141 ASP cc_start: 0.8677 (m-30) cc_final: 0.8361 (m-30) REVERT: x 95 MET cc_start: 0.7657 (tmm) cc_final: 0.7225 (tmm) REVERT: x 134 GLU cc_start: 0.7499 (tt0) cc_final: 0.6991 (tt0) REVERT: y 12 LYS cc_start: 0.9134 (mtmm) cc_final: 0.8659 (ptpp) REVERT: AB 65 SER cc_start: 0.8620 (m) cc_final: 0.7987 (p) REVERT: AB 107 GLN cc_start: 0.7632 (tp40) cc_final: 0.6611 (tp-100) REVERT: AC 12 LYS cc_start: 0.8670 (mtmt) cc_final: 0.8058 (mppt) REVERT: AC 103 ILE cc_start: 0.8157 (tp) cc_final: 0.7702 (tp) REVERT: AC 104 THR cc_start: 0.8439 (p) cc_final: 0.7960 (p) REVERT: AC 132 GLU cc_start: 0.8347 (mm-30) cc_final: 0.7798 (mm-30) REVERT: AD 36 LEU cc_start: 0.8765 (mt) cc_final: 0.8536 (mt) REVERT: AD 95 MET cc_start: 0.7801 (tmm) cc_final: 0.7557 (tpp) REVERT: AD 134 GLU cc_start: 0.7588 (tt0) cc_final: 0.7208 (tt0) REVERT: AD 142 ASP cc_start: 0.7848 (p0) cc_final: 0.7606 (p0) REVERT: AE 65 SER cc_start: 0.8691 (m) cc_final: 0.8429 (p) REVERT: AF 134 GLU cc_start: 0.7870 (tt0) cc_final: 0.7577 (tt0) REVERT: AG 117 TYR cc_start: 0.7953 (t80) cc_final: 0.7267 (t80) REVERT: AH 12 LYS cc_start: 0.8853 (mtpt) cc_final: 0.8456 (ptpt) REVERT: AH 65 SER cc_start: 0.8835 (m) cc_final: 0.8071 (p) REVERT: AH 107 GLN cc_start: 0.7747 (tp40) cc_final: 0.7363 (tp-100) REVERT: AI 23 LYS cc_start: 0.9015 (mttm) cc_final: 0.8638 (mtpm) REVERT: AI 141 ASP cc_start: 0.8557 (m-30) cc_final: 0.8194 (m-30) REVERT: AJ 134 GLU cc_start: 0.7901 (tt0) cc_final: 0.7459 (tt0) REVERT: AJ 142 ASP cc_start: 0.7861 (p0) cc_final: 0.7614 (p0) REVERT: AK 12 LYS cc_start: 0.8875 (mtmm) cc_final: 0.8598 (ptpp) REVERT: AK 65 SER cc_start: 0.8735 (m) cc_final: 0.8485 (p) REVERT: AL 12 LYS cc_start: 0.8644 (mtmm) cc_final: 0.8237 (mppt) REVERT: AL 134 GLU cc_start: 0.7975 (tt0) cc_final: 0.7574 (tt0) REVERT: AM 12 LYS cc_start: 0.8859 (mttt) cc_final: 0.8621 (mttp) REVERT: AM 98 GLU cc_start: 0.7450 (tp30) cc_final: 0.6727 (tm-30) REVERT: AM 117 TYR cc_start: 0.7830 (t80) cc_final: 0.7436 (t80) REVERT: AN 107 GLN cc_start: 0.7628 (tp-100) cc_final: 0.6725 (tp-100) REVERT: AO 65 SER cc_start: 0.8593 (m) cc_final: 0.8381 (p) REVERT: AO 106 GLU cc_start: 0.8359 (tm-30) cc_final: 0.7869 (tm-30) REVERT: AP 134 GLU cc_start: 0.7940 (tt0) cc_final: 0.7480 (tt0) REVERT: AP 142 ASP cc_start: 0.7957 (p0) cc_final: 0.7466 (p0) REVERT: AQ 12 LYS cc_start: 0.8972 (mtmm) cc_final: 0.8597 (ptpp) REVERT: AQ 65 SER cc_start: 0.8871 (m) cc_final: 0.8601 (p) REVERT: AQ 66 CYS cc_start: 0.8404 (p) cc_final: 0.8177 (p) REVERT: AR 134 GLU cc_start: 0.7934 (tt0) cc_final: 0.7350 (tt0) REVERT: AS 95 MET cc_start: 0.7755 (ttt) cc_final: 0.7460 (ttp) REVERT: AS 98 GLU cc_start: 0.7799 (tp30) cc_final: 0.6921 (tm-30) REVERT: AS 132 GLU cc_start: 0.8165 (mm-30) cc_final: 0.7750 (mm-30) REVERT: AT 40 ARG cc_start: 0.7742 (mmm160) cc_final: 0.7284 (tpt90) REVERT: AT 65 SER cc_start: 0.8571 (m) cc_final: 0.7949 (p) REVERT: AT 107 GLN cc_start: 0.7633 (tp40) cc_final: 0.6719 (tp-100) REVERT: AU 8 TYR cc_start: 0.9047 (m-80) cc_final: 0.8732 (m-80) REVERT: AU 12 LYS cc_start: 0.8652 (mtmt) cc_final: 0.8193 (mtpt) REVERT: AU 117 TYR cc_start: 0.7926 (t80) cc_final: 0.7430 (t80) REVERT: AV 65 SER cc_start: 0.9039 (m) cc_final: 0.8801 (p) REVERT: AV 134 GLU cc_start: 0.7638 (tt0) cc_final: 0.7255 (tt0) REVERT: AV 142 ASP cc_start: 0.7926 (p0) cc_final: 0.7588 (p0) REVERT: AW 12 LYS cc_start: 0.8931 (mtmm) cc_final: 0.8687 (ptpp) REVERT: AW 40 ARG cc_start: 0.8086 (mmm160) cc_final: 0.6911 (ttm110) REVERT: AW 65 SER cc_start: 0.8578 (m) cc_final: 0.8201 (p) REVERT: AW 66 CYS cc_start: 0.8353 (p) cc_final: 0.8040 (p) REVERT: AW 78 PHE cc_start: 0.8577 (m-80) cc_final: 0.7977 (m-80) REVERT: AX 134 GLU cc_start: 0.7716 (tt0) cc_final: 0.7122 (tt0) REVERT: AY 8 TYR cc_start: 0.8696 (m-80) cc_final: 0.8423 (m-80) REVERT: AY 12 LYS cc_start: 0.8537 (mtmt) cc_final: 0.7879 (mppt) REVERT: AY 95 MET cc_start: 0.7862 (ttt) cc_final: 0.7518 (ttp) REVERT: AY 98 GLU cc_start: 0.7773 (tp30) cc_final: 0.6859 (tm-30) REVERT: AY 117 TYR cc_start: 0.7796 (t80) cc_final: 0.7157 (t80) REVERT: AY 132 GLU cc_start: 0.8336 (mm-30) cc_final: 0.7418 (mm-30) REVERT: AZ 107 GLN cc_start: 0.7013 (tp-100) cc_final: 0.6425 (tp-100) REVERT: A0 12 LYS cc_start: 0.8525 (mtmt) cc_final: 0.8227 (mtmt) REVERT: A0 106 GLU cc_start: 0.8612 (tm-30) cc_final: 0.8240 (tm-30) REVERT: A0 117 TYR cc_start: 0.7641 (t80) cc_final: 0.7298 (t80) REVERT: A0 132 GLU cc_start: 0.8112 (mm-30) cc_final: 0.7612 (mm-30) REVERT: A1 142 ASP cc_start: 0.7847 (p0) cc_final: 0.7562 (p0) REVERT: A2 12 LYS cc_start: 0.8994 (mtmm) cc_final: 0.8755 (ptpp) REVERT: A2 65 SER cc_start: 0.8948 (m) cc_final: 0.8582 (p) REVERT: A2 66 CYS cc_start: 0.8492 (p) cc_final: 0.8176 (p) REVERT: A3 12 LYS cc_start: 0.8685 (mtmm) cc_final: 0.8272 (mppt) REVERT: A3 65 SER cc_start: 0.9012 (m) cc_final: 0.8799 (p) REVERT: A3 98 GLU cc_start: 0.6793 (tm-30) cc_final: 0.6433 (tm-30) REVERT: A3 134 GLU cc_start: 0.7783 (tt0) cc_final: 0.7472 (tt0) REVERT: A4 12 LYS cc_start: 0.8890 (mppt) cc_final: 0.8148 (mppt) REVERT: A4 98 GLU cc_start: 0.7791 (tp30) cc_final: 0.7061 (tm-30) REVERT: A4 103 ILE cc_start: 0.8347 (tp) cc_final: 0.8123 (tp) REVERT: A4 132 GLU cc_start: 0.8339 (mm-30) cc_final: 0.7796 (mm-30) REVERT: A4 145 THR cc_start: 0.8042 (p) cc_final: 0.7806 (p) REVERT: A5 35 GLU cc_start: 0.8053 (tm-30) cc_final: 0.7726 (tm-30) REVERT: A5 40 ARG cc_start: 0.7764 (mmm160) cc_final: 0.7426 (ttm110) REVERT: A5 107 GLN cc_start: 0.7077 (tp40) cc_final: 0.6681 (tp-100) REVERT: A6 117 TYR cc_start: 0.7982 (t80) cc_final: 0.7390 (t80) REVERT: A7 95 MET cc_start: 0.7863 (tmm) cc_final: 0.7643 (tmm) REVERT: A7 134 GLU cc_start: 0.7785 (tt0) cc_final: 0.7424 (tt0) REVERT: A8 65 SER cc_start: 0.8727 (m) cc_final: 0.8481 (p) REVERT: A9 134 GLU cc_start: 0.7491 (tt0) cc_final: 0.7163 (tt0) REVERT: BA 12 LYS cc_start: 0.8526 (mtmt) cc_final: 0.7837 (mppt) REVERT: BA 39 GLU cc_start: 0.8136 (mm-30) cc_final: 0.7792 (mm-30) REVERT: BA 95 MET cc_start: 0.7941 (ttt) cc_final: 0.7517 (ttm) REVERT: BA 98 GLU cc_start: 0.7493 (tp30) cc_final: 0.6878 (tm-30) REVERT: BA 132 GLU cc_start: 0.8305 (mm-30) cc_final: 0.7393 (mm-30) REVERT: BA 145 THR cc_start: 0.7984 (p) cc_final: 0.7779 (t) REVERT: BB 107 GLN cc_start: 0.7194 (tp40) cc_final: 0.6385 (tp-100) REVERT: BB 134 GLU cc_start: 0.7687 (tt0) cc_final: 0.7443 (tt0) REVERT: BC 65 SER cc_start: 0.8603 (m) cc_final: 0.8392 (p) REVERT: BD 64 LYS cc_start: 0.7907 (mttt) cc_final: 0.7669 (mttt) REVERT: BD 134 GLU cc_start: 0.7882 (tt0) cc_final: 0.7618 (tt0) REVERT: BD 142 ASP cc_start: 0.7815 (p0) cc_final: 0.7592 (p0) REVERT: BE 65 SER cc_start: 0.8748 (m) cc_final: 0.8383 (p) REVERT: BE 66 CYS cc_start: 0.8470 (p) cc_final: 0.8061 (p) REVERT: BE 78 PHE cc_start: 0.8270 (m-80) cc_final: 0.8042 (m-80) REVERT: BF 134 GLU cc_start: 0.7336 (tt0) cc_final: 0.6840 (tt0) REVERT: BG 8 TYR cc_start: 0.8625 (m-80) cc_final: 0.8336 (m-80) REVERT: BG 12 LYS cc_start: 0.8819 (mtmt) cc_final: 0.8576 (mttp) REVERT: BG 39 GLU cc_start: 0.8258 (mm-30) cc_final: 0.7993 (mm-30) REVERT: BG 95 MET cc_start: 0.7910 (ttt) cc_final: 0.7586 (ttm) REVERT: BG 98 GLU cc_start: 0.7686 (tp30) cc_final: 0.7024 (tm-30) REVERT: BG 117 TYR cc_start: 0.7806 (t80) cc_final: 0.7326 (t80) REVERT: BH 40 ARG cc_start: 0.7785 (mmm160) cc_final: 0.7301 (ttm110) REVERT: BH 107 GLN cc_start: 0.7197 (tp40) cc_final: 0.6445 (tp-100) REVERT: BI 9 SER cc_start: 0.8264 (m) cc_final: 0.8050 (m) REVERT: BI 65 SER cc_start: 0.8695 (m) cc_final: 0.8407 (p) REVERT: BI 117 TYR cc_start: 0.7711 (t80) cc_final: 0.7325 (t80) REVERT: BJ 134 GLU cc_start: 0.7803 (tt0) cc_final: 0.7505 (tt0) REVERT: BK 65 SER cc_start: 0.8811 (m) cc_final: 0.8475 (p) REVERT: BL 9 SER cc_start: 0.8754 (m) cc_final: 0.8526 (m) REVERT: BL 134 GLU cc_start: 0.7739 (tt0) cc_final: 0.7257 (tt0) REVERT: BM 6 THR cc_start: 0.8922 (m) cc_final: 0.8458 (t) REVERT: BM 39 GLU cc_start: 0.8318 (mm-30) cc_final: 0.7896 (mm-30) REVERT: BM 98 GLU cc_start: 0.7727 (tp30) cc_final: 0.7063 (tm-30) REVERT: BM 103 ILE cc_start: 0.7913 (tp) cc_final: 0.7647 (tp) REVERT: BN 12 LYS cc_start: 0.8887 (mtmt) cc_final: 0.8319 (ptpt) REVERT: BN 35 GLU cc_start: 0.8401 (tm-30) cc_final: 0.7922 (tm-30) REVERT: BN 40 ARG cc_start: 0.7841 (mmm160) cc_final: 0.7222 (ttm110) REVERT: BN 107 GLN cc_start: 0.7567 (tp40) cc_final: 0.6754 (tp-100) REVERT: BO 65 SER cc_start: 0.8546 (m) cc_final: 0.8228 (p) REVERT: BO 79 GLN cc_start: 0.8569 (mt0) cc_final: 0.8367 (mt0) REVERT: BP 56 LEU cc_start: 0.8984 (pp) cc_final: 0.8666 (pp) REVERT: BP 65 SER cc_start: 0.9000 (m) cc_final: 0.8753 (p) REVERT: BP 101 LYS cc_start: 0.8529 (ttpt) cc_final: 0.8309 (ttpt) REVERT: BP 134 GLU cc_start: 0.7949 (tt0) cc_final: 0.7601 (tt0) REVERT: BQ 65 SER cc_start: 0.8726 (m) cc_final: 0.8474 (p) REVERT: BQ 79 GLN cc_start: 0.8109 (mt0) cc_final: 0.7703 (mt0) REVERT: BR 12 LYS cc_start: 0.8566 (mtmm) cc_final: 0.8124 (mppt) REVERT: BR 43 GLN cc_start: 0.8645 (mm110) cc_final: 0.8253 (mm110) REVERT: BR 104 THR cc_start: 0.7760 (p) cc_final: 0.7508 (p) REVERT: BS 6 THR cc_start: 0.8968 (m) cc_final: 0.8582 (t) REVERT: BS 8 TYR cc_start: 0.8921 (m-80) cc_final: 0.8417 (m-10) REVERT: BS 39 GLU cc_start: 0.8158 (tp30) cc_final: 0.7942 (mm-30) REVERT: BS 65 SER cc_start: 0.8654 (m) cc_final: 0.8400 (p) REVERT: BS 117 TYR cc_start: 0.7883 (t80) cc_final: 0.7263 (t80) REVERT: BS 128 ILE cc_start: 0.8636 (mt) cc_final: 0.8183 (mt) REVERT: BU 12 LYS cc_start: 0.8975 (mttt) cc_final: 0.8696 (mtmt) REVERT: BU 79 GLN cc_start: 0.8524 (mt0) cc_final: 0.8291 (mt0) REVERT: BV 134 GLU cc_start: 0.7846 (tt0) cc_final: 0.7584 (tt0) REVERT: BW 65 SER cc_start: 0.8666 (m) cc_final: 0.8318 (p) REVERT: BX 134 GLU cc_start: 0.7758 (tt0) cc_final: 0.7299 (tt0) REVERT: BY 39 GLU cc_start: 0.8240 (mm-30) cc_final: 0.7801 (mm-30) REVERT: BZ 12 LYS cc_start: 0.8986 (mtmt) cc_final: 0.8433 (ptpt) REVERT: BZ 65 SER cc_start: 0.8507 (m) cc_final: 0.8031 (p) REVERT: BZ 107 GLN cc_start: 0.7566 (tp-100) cc_final: 0.7094 (tp-100) REVERT: B0 106 GLU cc_start: 0.8623 (tm-30) cc_final: 0.8319 (tm-30) REVERT: B1 134 GLU cc_start: 0.7527 (tt0) cc_final: 0.7175 (tt0) REVERT: B1 142 ASP cc_start: 0.8017 (p0) cc_final: 0.7760 (p0) REVERT: B2 65 SER cc_start: 0.8695 (m) cc_final: 0.8412 (p) REVERT: B2 137 ARG cc_start: 0.5668 (tpt170) cc_final: 0.5207 (tpp-160) REVERT: B3 9 SER cc_start: 0.8635 (m) cc_final: 0.8388 (m) REVERT: B3 134 GLU cc_start: 0.7886 (tt0) cc_final: 0.7183 (tt0) REVERT: B4 101 LYS cc_start: 0.7926 (tptt) cc_final: 0.7697 (tppp) REVERT: B5 107 GLN cc_start: 0.7511 (tp-100) cc_final: 0.7163 (tp-100) REVERT: B6 134 GLU cc_start: 0.7534 (tt0) cc_final: 0.7043 (tt0) outliers start: 2 outliers final: 1 residues processed: 4428 average time/residue: 1.1243 time to fit residues: 8904.2595 Evaluate side-chains 3608 residues out of total 15840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 3607 time to evaluate : 12.009 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1848 random chunks: chunk 1723 optimal weight: 9.9990 chunk 201 optimal weight: 5.9990 chunk 1018 optimal weight: 7.9990 chunk 1305 optimal weight: 3.9990 chunk 1011 optimal weight: 6.9990 chunk 1505 optimal weight: 6.9990 chunk 998 optimal weight: 0.0030 chunk 1781 optimal weight: 5.9990 chunk 1114 optimal weight: 9.9990 chunk 1085 optimal weight: 4.9990 chunk 822 optimal weight: 9.9990 overall best weight: 4.1998 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 135 HIS B 79 GLN ** D 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 79 GLN J 135 HIS N 79 GLN P 34 ASN P 135 HIS T 79 GLN ** Z 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 135 HIS ** 5 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 130 HIS ** 7 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 135 HIS b 71 GLN ** b 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 71 GLN ** c 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 107 GLN g 135 HIS h 41 ASN ** h 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 130 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 135 HIS ** n 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 130 HIS t 71 GLN ** t 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 107 GLN y 135 HIS ** z 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 135 HIS AB 130 HIS AE 135 HIS ** AF 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 107 GLN AQ 71 GLN AQ 135 HIS ** AT 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AW 41 ASN AW 135 HIS AX 79 GLN ** A5 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A6 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A7 41 ASN ** BH 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BK 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BK 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BL 130 HIS ** BN 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BN 79 GLN ** BQ 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BQ 135 HIS BR 135 HIS BX 130 HIS ** B2 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4 71 GLN ** B5 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B6 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 37 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8198 moved from start: 0.5751 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.108 147840 Z= 0.331 Angle : 0.661 8.277 202092 Z= 0.346 Chirality : 0.048 0.248 25344 Planarity : 0.004 0.057 24948 Dihedral : 6.028 25.674 20196 Min Nonbonded Distance : 1.981 Molprobity Statistics. All-atom Clashscore : 8.68 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.18 % Favored : 95.82 % Rotamer: Outliers : 0.01 % Allowed : 1.60 % Favored : 98.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 16.67 % 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: -0.12 (0.06), residues: 19140 helix: -3.11 (0.10), residues: 1760 sheet: -0.20 (0.06), residues: 6248 loop : 0.72 (0.06), residues: 11132 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.003 TRPBE 5 HIS 0.012 0.002 HIS 1 130 PHE 0.019 0.002 PHE k 144 TYR 0.027 0.002 TYRAJ 96 ARG 0.012 0.001 ARGBW 40 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 38280 Ramachandran restraints generated. 19140 Oldfield, 0 Emsley, 19140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 38280 Ramachandran restraints generated. 19140 Oldfield, 0 Emsley, 19140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3991 residues out of total 15840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 3989 time to evaluate : 12.185 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 23 LYS cc_start: 0.9037 (mttp) cc_final: 0.8685 (mmtp) REVERT: A 65 SER cc_start: 0.8712 (m) cc_final: 0.8195 (p) REVERT: B 66 CYS cc_start: 0.8925 (p) cc_final: 0.8674 (p) REVERT: B 134 GLU cc_start: 0.8146 (tt0) cc_final: 0.7642 (tt0) REVERT: C 95 MET cc_start: 0.8079 (ttt) cc_final: 0.7647 (ttp) REVERT: D 107 GLN cc_start: 0.8163 (tp40) cc_final: 0.7594 (tp-100) REVERT: G 12 LYS cc_start: 0.9029 (mttt) cc_final: 0.8643 (mtmm) REVERT: G 39 GLU cc_start: 0.8892 (mm-30) cc_final: 0.8452 (mp0) REVERT: H 2 ILE cc_start: 0.8122 (tp) cc_final: 0.7877 (mp) REVERT: H 23 LYS cc_start: 0.8699 (mttm) cc_final: 0.8272 (mtpp) REVERT: H 98 GLU cc_start: 0.6935 (tm-30) cc_final: 0.6341 (tm-30) REVERT: I 8 TYR cc_start: 0.8638 (m-80) cc_final: 0.8160 (m-80) REVERT: I 12 LYS cc_start: 0.8947 (mtmt) cc_final: 0.8419 (mttt) REVERT: I 107 GLN cc_start: 0.8610 (mt0) cc_final: 0.8382 (mt0) REVERT: I 132 GLU cc_start: 0.7695 (mt-10) cc_final: 0.7128 (mt-10) REVERT: J 107 GLN cc_start: 0.7461 (tp-100) cc_final: 0.7223 (tp-100) REVERT: K 39 GLU cc_start: 0.8279 (tp30) cc_final: 0.8065 (tp30) REVERT: K 126 ASP cc_start: 0.8561 (m-30) cc_final: 0.8093 (m-30) REVERT: L 12 LYS cc_start: 0.8921 (mtmt) cc_final: 0.8601 (mttp) REVERT: L 82 LEU cc_start: 0.8531 (mt) cc_final: 0.7919 (tt) REVERT: L 104 THR cc_start: 0.7937 (m) cc_final: 0.7662 (p) REVERT: L 107 GLN cc_start: 0.7659 (mt0) cc_final: 0.7314 (mt0) REVERT: L 134 GLU cc_start: 0.7940 (tt0) cc_final: 0.7272 (tt0) REVERT: M 12 LYS cc_start: 0.9008 (mttt) cc_final: 0.8635 (mtpt) REVERT: N 66 CYS cc_start: 0.8886 (p) cc_final: 0.8626 (p) REVERT: N 134 GLU cc_start: 0.8184 (tt0) cc_final: 0.7721 (tt0) REVERT: O 106 GLU cc_start: 0.8745 (tp30) cc_final: 0.8476 (tp30) REVERT: P 107 GLN cc_start: 0.7561 (tp-100) cc_final: 0.7203 (tp-100) REVERT: Q 12 LYS cc_start: 0.8781 (mtmt) cc_final: 0.8490 (mttt) REVERT: Q 98 GLU cc_start: 0.7424 (tp30) cc_final: 0.7056 (tm-30) REVERT: Q 126 ASP cc_start: 0.8532 (m-30) cc_final: 0.8098 (m-30) REVERT: R 12 LYS cc_start: 0.8954 (mtmt) cc_final: 0.8586 (mttp) REVERT: R 52 TRP cc_start: 0.7744 (t60) cc_final: 0.7540 (t60) REVERT: R 104 THR cc_start: 0.7591 (m) cc_final: 0.7334 (p) REVERT: R 134 GLU cc_start: 0.7889 (tt0) cc_final: 0.7247 (tt0) REVERT: S 137 ARG cc_start: 0.8737 (ttp-110) cc_final: 0.7980 (ttm-80) REVERT: T 66 CYS cc_start: 0.8929 (p) cc_final: 0.8690 (p) REVERT: T 134 GLU cc_start: 0.7953 (tt0) cc_final: 0.7347 (tt0) REVERT: U 132 GLU cc_start: 0.7789 (mt-10) cc_final: 0.7541 (mt-10) REVERT: U 142 ASP cc_start: 0.8485 (p0) cc_final: 0.7910 (m-30) REVERT: X 104 THR cc_start: 0.7928 (m) cc_final: 0.7604 (p) REVERT: X 107 GLN cc_start: 0.7770 (mt0) cc_final: 0.7329 (mt0) REVERT: Y 71 GLN cc_start: 0.9151 (tp40) cc_final: 0.8871 (tp40) REVERT: Z 34 ASN cc_start: 0.8439 (m-40) cc_final: 0.7201 (p0) REVERT: Z 66 CYS cc_start: 0.8899 (p) cc_final: 0.8693 (p) REVERT: Z 134 GLU cc_start: 0.7921 (tt0) cc_final: 0.7656 (tt0) REVERT: 0 95 MET cc_start: 0.8281 (ttt) cc_final: 0.7962 (ttp) REVERT: 0 142 ASP cc_start: 0.8061 (p0) cc_final: 0.7634 (m-30) REVERT: 1 107 GLN cc_start: 0.7588 (tp-100) cc_final: 0.7262 (tp-100) REVERT: 1 137 ARG cc_start: 0.8467 (ttp-110) cc_final: 0.7879 (tpt170) REVERT: 2 126 ASP cc_start: 0.8610 (m-30) cc_final: 0.8077 (m-30) REVERT: 3 52 TRP cc_start: 0.7703 (t60) cc_final: 0.7457 (t60) REVERT: 4 34 ASN cc_start: 0.8661 (m110) cc_final: 0.8386 (m-40) REVERT: 5 66 CYS cc_start: 0.8887 (p) cc_final: 0.8647 (p) REVERT: 5 134 GLU cc_start: 0.8149 (tt0) cc_final: 0.7641 (tt0) REVERT: 6 95 MET cc_start: 0.8303 (ttt) cc_final: 0.7939 (ttp) REVERT: 7 107 GLN cc_start: 0.7503 (tp-100) cc_final: 0.7142 (tp-100) REVERT: 9 82 LEU cc_start: 0.8675 (mt) cc_final: 0.7973 (tt) REVERT: 9 104 THR cc_start: 0.7535 (p) cc_final: 0.7033 (p) REVERT: 9 134 GLU cc_start: 0.7869 (tt0) cc_final: 0.7644 (tt0) REVERT: b 5 TRP cc_start: 0.8283 (m-90) cc_final: 0.7577 (m-10) REVERT: b 134 GLU cc_start: 0.7965 (tt0) cc_final: 0.7756 (tt0) REVERT: c 95 MET cc_start: 0.8304 (ttt) cc_final: 0.7915 (ttp) REVERT: d 134 GLU cc_start: 0.7919 (tt0) cc_final: 0.7649 (tt0) REVERT: e 9 SER cc_start: 0.7975 (m) cc_final: 0.7696 (m) REVERT: e 145 THR cc_start: 0.8353 (p) cc_final: 0.8037 (p) REVERT: f 82 LEU cc_start: 0.8616 (mt) cc_final: 0.8036 (tt) REVERT: h 12 LYS cc_start: 0.8937 (mtmm) cc_final: 0.8726 (mttp) REVERT: h 66 CYS cc_start: 0.8969 (p) cc_final: 0.8762 (p) REVERT: h 95 MET cc_start: 0.7622 (tmm) cc_final: 0.7021 (ttp) REVERT: h 134 GLU cc_start: 0.8159 (tt0) cc_final: 0.7661 (tt0) REVERT: i 12 LYS cc_start: 0.9141 (mttt) cc_final: 0.8762 (mttm) REVERT: i 95 MET cc_start: 0.8175 (ttt) cc_final: 0.7781 (ttp) REVERT: i 107 GLN cc_start: 0.8192 (mt0) cc_final: 0.7836 (mt0) REVERT: j 107 GLN cc_start: 0.7841 (tp-100) cc_final: 0.7255 (mm-40) REVERT: k 9 SER cc_start: 0.8444 (m) cc_final: 0.8232 (m) REVERT: k 12 LYS cc_start: 0.8847 (mtmt) cc_final: 0.8544 (mtpt) REVERT: l 82 LEU cc_start: 0.8704 (mt) cc_final: 0.8115 (tt) REVERT: l 95 MET cc_start: 0.7774 (tmm) cc_final: 0.7408 (tmm) REVERT: l 115 TYR cc_start: 0.7389 (m-80) cc_final: 0.7087 (m-80) REVERT: m 117 TYR cc_start: 0.7984 (t80) cc_final: 0.7644 (t80) REVERT: n 5 TRP cc_start: 0.8709 (m-10) cc_final: 0.7998 (m-90) REVERT: n 66 CYS cc_start: 0.8908 (p) cc_final: 0.8582 (p) REVERT: o 95 MET cc_start: 0.8112 (ttt) cc_final: 0.7742 (ttp) REVERT: o 107 GLN cc_start: 0.8285 (mt0) cc_final: 0.7998 (mt0) REVERT: p 35 GLU cc_start: 0.8373 (tm-30) cc_final: 0.8043 (tm-30) REVERT: p 107 GLN cc_start: 0.7857 (mm-40) cc_final: 0.7283 (mm-40) REVERT: p 134 GLU cc_start: 0.8080 (tt0) cc_final: 0.7757 (tt0) REVERT: q 9 SER cc_start: 0.8260 (m) cc_final: 0.8014 (m) REVERT: q 117 TYR cc_start: 0.7880 (t80) cc_final: 0.7390 (t80) REVERT: r 82 LEU cc_start: 0.8630 (mt) cc_final: 0.7933 (tt) REVERT: r 134 GLU cc_start: 0.7578 (tt0) cc_final: 0.7276 (tt0) REVERT: s 23 LYS cc_start: 0.8917 (mmtp) cc_final: 0.8659 (mmtp) REVERT: s 65 SER cc_start: 0.8748 (m) cc_final: 0.8317 (p) REVERT: t 5 TRP cc_start: 0.8744 (m-10) cc_final: 0.8074 (m-90) REVERT: t 66 CYS cc_start: 0.8915 (p) cc_final: 0.8685 (p) REVERT: t 95 MET cc_start: 0.7743 (tmm) cc_final: 0.7451 (tmm) REVERT: u 12 LYS cc_start: 0.8502 (mtmm) cc_final: 0.8016 (mttt) REVERT: u 107 GLN cc_start: 0.8549 (mt0) cc_final: 0.8173 (mt0) REVERT: u 132 GLU cc_start: 0.8113 (mm-30) cc_final: 0.7900 (mm-30) REVERT: v 107 GLN cc_start: 0.7448 (tp40) cc_final: 0.6965 (tp-100) REVERT: w 9 SER cc_start: 0.8369 (m) cc_final: 0.8058 (m) REVERT: x 95 MET cc_start: 0.7808 (tmm) cc_final: 0.7366 (tmm) REVERT: x 134 GLU cc_start: 0.7711 (tt0) cc_final: 0.7438 (tt0) REVERT: z 5 TRP cc_start: 0.8693 (m-10) cc_final: 0.8136 (m-90) REVERT: z 66 CYS cc_start: 0.8998 (p) cc_final: 0.8760 (p) REVERT: AB 107 GLN cc_start: 0.8047 (tp40) cc_final: 0.7692 (tp40) REVERT: AC 12 LYS cc_start: 0.8787 (mtmt) cc_final: 0.8398 (mtpt) REVERT: AC 132 GLU cc_start: 0.8429 (mm-30) cc_final: 0.8100 (mm-30) REVERT: AD 36 LEU cc_start: 0.8920 (mt) cc_final: 0.8632 (mt) REVERT: AD 126 ASP cc_start: 0.7743 (m-30) cc_final: 0.7304 (m-30) REVERT: AF 66 CYS cc_start: 0.9080 (p) cc_final: 0.8754 (p) REVERT: AF 134 GLU cc_start: 0.8103 (tt0) cc_final: 0.7669 (tt0) REVERT: AG 107 GLN cc_start: 0.8480 (mt0) cc_final: 0.8072 (mt0) REVERT: AG 117 TYR cc_start: 0.8184 (t80) cc_final: 0.7297 (t80) REVERT: AH 35 GLU cc_start: 0.8332 (tm-30) cc_final: 0.7849 (tm-30) REVERT: AH 107 GLN cc_start: 0.8101 (tp40) cc_final: 0.7608 (tp-100) REVERT: AI 23 LYS cc_start: 0.8988 (mttm) cc_final: 0.8753 (mtpm) REVERT: AJ 126 ASP cc_start: 0.8078 (m-30) cc_final: 0.7257 (m-30) REVERT: AJ 128 ILE cc_start: 0.9417 (mp) cc_final: 0.9182 (mt) REVERT: AJ 134 GLU cc_start: 0.7965 (tt0) cc_final: 0.7552 (tt0) REVERT: AL 66 CYS cc_start: 0.9071 (p) cc_final: 0.8848 (p) REVERT: AL 134 GLU cc_start: 0.8173 (tt0) cc_final: 0.7668 (tt0) REVERT: AM 12 LYS cc_start: 0.9013 (mttt) cc_final: 0.8754 (mttp) REVERT: AM 79 GLN cc_start: 0.8473 (mt0) cc_final: 0.8082 (mp10) REVERT: AM 117 TYR cc_start: 0.8077 (t80) cc_final: 0.7549 (t80) REVERT: AN 107 GLN cc_start: 0.7908 (tp-100) cc_final: 0.6899 (tp-100) REVERT: AO 65 SER cc_start: 0.8714 (m) cc_final: 0.8317 (p) REVERT: AO 106 GLU cc_start: 0.8489 (tm-30) cc_final: 0.8053 (tm-30) REVERT: AP 95 MET cc_start: 0.7799 (tpp) cc_final: 0.7504 (tmm) REVERT: AP 134 GLU cc_start: 0.8051 (tt0) cc_final: 0.7641 (tt0) REVERT: AP 142 ASP cc_start: 0.8022 (p0) cc_final: 0.7688 (p0) REVERT: AR 134 GLU cc_start: 0.8062 (tt0) cc_final: 0.7623 (tt0) REVERT: AS 12 LYS cc_start: 0.8934 (mppt) cc_final: 0.7994 (mttp) REVERT: AS 95 MET cc_start: 0.7821 (ttt) cc_final: 0.7482 (ttp) REVERT: AT 107 GLN cc_start: 0.7953 (tp40) cc_final: 0.6901 (tp-100) REVERT: AT 134 GLU cc_start: 0.8018 (tt0) cc_final: 0.7770 (tt0) REVERT: AU 8 TYR cc_start: 0.9113 (m-80) cc_final: 0.8584 (m-80) REVERT: AU 9 SER cc_start: 0.8267 (m) cc_final: 0.8063 (m) REVERT: AU 12 LYS cc_start: 0.8840 (mtmt) cc_final: 0.8531 (mtpt) REVERT: AU 117 TYR cc_start: 0.8076 (t80) cc_final: 0.7449 (t80) REVERT: AV 41 ASN cc_start: 0.7566 (m-40) cc_final: 0.7358 (m-40) REVERT: AV 65 SER cc_start: 0.9070 (m) cc_final: 0.8776 (p) REVERT: AW 35 GLU cc_start: 0.8182 (mp0) cc_final: 0.7977 (mp0) REVERT: AX 12 LYS cc_start: 0.8795 (mtmm) cc_final: 0.8556 (mttp) REVERT: AX 134 GLU cc_start: 0.7789 (tt0) cc_final: 0.7438 (tt0) REVERT: AY 12 LYS cc_start: 0.8671 (mtmt) cc_final: 0.8160 (mppt) REVERT: AY 126 ASP cc_start: 0.8346 (m-30) cc_final: 0.7901 (m-30) REVERT: AY 132 GLU cc_start: 0.8384 (mm-30) cc_final: 0.7834 (mm-30) REVERT: AZ 35 GLU cc_start: 0.8011 (tm-30) cc_final: 0.7657 (tm-30) REVERT: AZ 107 GLN cc_start: 0.7424 (tp-100) cc_final: 0.6744 (tp-100) REVERT: AZ 134 GLU cc_start: 0.7987 (tt0) cc_final: 0.7377 (tt0) REVERT: A0 106 GLU cc_start: 0.8798 (tm-30) cc_final: 0.8434 (tm-30) REVERT: A1 3 LYS cc_start: 0.9146 (mttt) cc_final: 0.8921 (mttm) REVERT: A1 142 ASP cc_start: 0.7915 (p0) cc_final: 0.7675 (p0) REVERT: A3 65 SER cc_start: 0.9001 (m) cc_final: 0.8771 (p) REVERT: A3 71 GLN cc_start: 0.8591 (mm-40) cc_final: 0.8259 (mt0) REVERT: A3 98 GLU cc_start: 0.6947 (tm-30) cc_final: 0.6639 (tm-30) REVERT: A3 134 GLU cc_start: 0.8033 (tt0) cc_final: 0.7497 (tt0) REVERT: A4 12 LYS cc_start: 0.8964 (mppt) cc_final: 0.8166 (mppt) REVERT: A4 95 MET cc_start: 0.8013 (ttt) cc_final: 0.7627 (ttp) REVERT: A4 132 GLU cc_start: 0.8370 (mm-30) cc_final: 0.7936 (mm-30) REVERT: A5 107 GLN cc_start: 0.7529 (tp40) cc_final: 0.6839 (tp-100) REVERT: A5 134 GLU cc_start: 0.8216 (tt0) cc_final: 0.7877 (tt0) REVERT: A6 69 GLU cc_start: 0.7607 (mp0) cc_final: 0.7334 (mp0) REVERT: A7 66 CYS cc_start: 0.9013 (p) cc_final: 0.8685 (p) REVERT: BA 12 LYS cc_start: 0.8596 (mtmt) cc_final: 0.7873 (mttt) REVERT: BA 39 GLU cc_start: 0.8225 (mm-30) cc_final: 0.7902 (mm-30) REVERT: BA 132 GLU cc_start: 0.8408 (mm-30) cc_final: 0.8158 (mm-30) REVERT: BB 107 GLN cc_start: 0.7504 (tp40) cc_final: 0.6578 (tp-100) REVERT: BC 65 SER cc_start: 0.8713 (m) cc_final: 0.8351 (p) REVERT: BD 5 TRP cc_start: 0.8264 (m-90) cc_final: 0.8036 (m-90) REVERT: BD 64 LYS cc_start: 0.7854 (mttt) cc_final: 0.7639 (mttt) REVERT: BD 66 CYS cc_start: 0.8940 (p) cc_final: 0.8628 (p) REVERT: BF 66 CYS cc_start: 0.8991 (p) cc_final: 0.8733 (p) REVERT: BF 134 GLU cc_start: 0.7481 (tt0) cc_final: 0.7135 (tt0) REVERT: BG 8 TYR cc_start: 0.8708 (m-80) cc_final: 0.8136 (m-10) REVERT: BG 12 LYS cc_start: 0.8962 (mtmt) cc_final: 0.8754 (mttp) REVERT: BG 95 MET cc_start: 0.7987 (ttt) cc_final: 0.7553 (ttm) REVERT: BG 117 TYR cc_start: 0.8009 (t80) cc_final: 0.7500 (t80) REVERT: BH 107 GLN cc_start: 0.7440 (tp40) cc_final: 0.7120 (tp-100) REVERT: BI 65 SER cc_start: 0.8760 (m) cc_final: 0.8476 (p) REVERT: BI 79 GLN cc_start: 0.8435 (mt0) cc_final: 0.8153 (mt0) REVERT: BJ 95 MET cc_start: 0.7611 (tpp) cc_final: 0.7357 (tpp) REVERT: BK 95 MET cc_start: 0.8029 (ttm) cc_final: 0.7810 (ttm) REVERT: BL 12 LYS cc_start: 0.8944 (mtmm) cc_final: 0.8393 (mppt) REVERT: BL 134 GLU cc_start: 0.7714 (tt0) cc_final: 0.7506 (tt0) REVERT: BM 39 GLU cc_start: 0.8421 (mm-30) cc_final: 0.8028 (mm-30) REVERT: BO 65 SER cc_start: 0.8638 (m) cc_final: 0.8192 (p) REVERT: BO 79 GLN cc_start: 0.8646 (mt0) cc_final: 0.8325 (mt0) REVERT: BP 55 LEU cc_start: 0.8985 (tp) cc_final: 0.8770 (tp) REVERT: BQ 137 ARG cc_start: 0.5481 (tpp-160) cc_final: 0.5119 (tpp-160) REVERT: BR 71 GLN cc_start: 0.8592 (mm-40) cc_final: 0.8268 (mt0) REVERT: BR 146 PRO cc_start: 0.9109 (Cg_exo) cc_final: 0.8867 (Cg_endo) REVERT: BS 6 THR cc_start: 0.8979 (m) cc_final: 0.8623 (t) REVERT: BS 8 TYR cc_start: 0.8879 (m-80) cc_final: 0.8349 (m-80) REVERT: BS 65 SER cc_start: 0.8791 (m) cc_final: 0.8494 (p) REVERT: BS 104 THR cc_start: 0.8677 (p) cc_final: 0.7993 (p) REVERT: BS 117 TYR cc_start: 0.8219 (t80) cc_final: 0.7524 (t80) REVERT: BT 134 GLU cc_start: 0.7981 (tt0) cc_final: 0.7632 (tt0) REVERT: BU 12 LYS cc_start: 0.8970 (mttt) cc_final: 0.8663 (mtmt) REVERT: BU 73 THR cc_start: 0.8437 (m) cc_final: 0.8178 (t) REVERT: BU 79 GLN cc_start: 0.8600 (mt0) cc_final: 0.8369 (mt0) REVERT: BV 134 GLU cc_start: 0.7987 (tt0) cc_final: 0.7710 (tt0) REVERT: BW 39 GLU cc_start: 0.8873 (mm-30) cc_final: 0.8491 (mp0) REVERT: BX 134 GLU cc_start: 0.7895 (tt0) cc_final: 0.7471 (tt0) REVERT: BY 107 GLN cc_start: 0.8193 (mt0) cc_final: 0.7916 (mt0) REVERT: BZ 107 GLN cc_start: 0.7789 (tp-100) cc_final: 0.7150 (tp-100) REVERT: BZ 134 GLU cc_start: 0.8160 (tt0) cc_final: 0.7929 (tt0) REVERT: B0 106 GLU cc_start: 0.8801 (tm-30) cc_final: 0.8426 (tm-30) REVERT: B1 66 CYS cc_start: 0.8957 (p) cc_final: 0.8707 (p) REVERT: B1 134 GLU cc_start: 0.7837 (tt0) cc_final: 0.7052 (tt0) REVERT: B2 137 ARG cc_start: 0.5690 (tpt170) cc_final: 0.5139 (tpp-160) REVERT: B3 95 MET cc_start: 0.7645 (ttp) cc_final: 0.7427 (ttm) REVERT: B3 134 GLU cc_start: 0.7804 (tt0) cc_final: 0.7377 (tt0) REVERT: B3 146 PRO cc_start: 0.9109 (Cg_exo) cc_final: 0.8885 (Cg_endo) REVERT: B4 12 LYS cc_start: 0.8596 (mmpt) cc_final: 0.7827 (mmmm) REVERT: B4 104 THR cc_start: 0.8556 (p) cc_final: 0.7996 (p) REVERT: B5 107 GLN cc_start: 0.7782 (tp-100) cc_final: 0.7291 (tp-100) REVERT: B6 134 GLU cc_start: 0.7571 (tt0) cc_final: 0.7197 (tt0) outliers start: 2 outliers final: 1 residues processed: 3990 average time/residue: 1.1663 time to fit residues: 8245.4231 Evaluate side-chains 3487 residues out of total 15840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 3486 time to evaluate : 10.814 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1848 random chunks: chunk 1101 optimal weight: 5.9990 chunk 711 optimal weight: 1.9990 chunk 1063 optimal weight: 7.9990 chunk 536 optimal weight: 10.0000 chunk 349 optimal weight: 7.9990 chunk 345 optimal weight: 7.9990 chunk 1132 optimal weight: 5.9990 chunk 1213 optimal weight: 8.9990 chunk 880 optimal weight: 0.7980 chunk 165 optimal weight: 6.9990 chunk 1400 optimal weight: 20.0000 overall best weight: 4.3588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 79 GLN L 41 ASN N 71 GLN R 41 ASN U 71 GLN ** Z 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 79 GLN b 79 GLN c 71 GLN ** f 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 79 GLN h 130 HIS ** i 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 79 GLN t 71 GLN t 79 GLN ** x 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 79 GLN AA 71 GLN ** AA 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AF 79 GLN ** AH 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 107 GLN ** AX 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A4 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BB 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BE 135 HIS ** BK 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BK 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BK 135 HIS ** BN 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BT 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BX 71 GLN ** B5 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8227 moved from start: 0.5942 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.049 147840 Z= 0.349 Angle : 0.683 9.472 202092 Z= 0.359 Chirality : 0.048 0.222 25344 Planarity : 0.005 0.062 24948 Dihedral : 6.309 28.371 20196 Min Nonbonded Distance : 1.959 Molprobity Statistics. All-atom Clashscore : 9.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.85 % Favored : 95.15 % Rotamer: Outliers : 0.03 % Allowed : 1.12 % Favored : 98.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 16.67 % 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: -0.45 (0.06), residues: 19140 helix: -3.46 (0.10), residues: 1496 sheet: -0.55 (0.06), residues: 6248 loop : 0.49 (0.06), residues: 11396 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.051 0.003 TRPB1 5 HIS 0.013 0.002 HISA8 130 PHE 0.019 0.002 PHE k 144 TYR 0.027 0.003 TYR a 96 ARG 0.007 0.001 ARG p 40 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 38280 Ramachandran restraints generated. 19140 Oldfield, 0 Emsley, 19140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 38280 Ramachandran restraints generated. 19140 Oldfield, 0 Emsley, 19140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4000 residues out of total 15840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 3996 time to evaluate : 12.359 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 5 TRP cc_start: 0.8908 (m-10) cc_final: 0.8381 (m-90) REVERT: B 9 SER cc_start: 0.8854 (m) cc_final: 0.8602 (m) REVERT: B 10 VAL cc_start: 0.9429 (t) cc_final: 0.9193 (t) REVERT: B 12 LYS cc_start: 0.9244 (mmtm) cc_final: 0.8791 (mttp) REVERT: B 66 CYS cc_start: 0.8850 (p) cc_final: 0.8646 (p) REVERT: B 134 GLU cc_start: 0.8070 (tt0) cc_final: 0.7738 (tt0) REVERT: C 23 LYS cc_start: 0.9268 (mtpt) cc_final: 0.9026 (mtpt) REVERT: C 95 MET cc_start: 0.8082 (ttt) cc_final: 0.7655 (ttp) REVERT: C 107 GLN cc_start: 0.8394 (mt0) cc_final: 0.7837 (mt0) REVERT: C 117 TYR cc_start: 0.7926 (t80) cc_final: 0.7283 (t80) REVERT: D 8 TYR cc_start: 0.8369 (m-80) cc_final: 0.7922 (m-80) REVERT: D 107 GLN cc_start: 0.8183 (tp40) cc_final: 0.7670 (tp-100) REVERT: E 12 LYS cc_start: 0.8624 (mtmt) cc_final: 0.8400 (mttt) REVERT: G 12 LYS cc_start: 0.9090 (mttt) cc_final: 0.8764 (mtmm) REVERT: G 39 GLU cc_start: 0.8875 (mm-30) cc_final: 0.8423 (mp0) REVERT: H 23 LYS cc_start: 0.8722 (mttm) cc_final: 0.8458 (mtpp) REVERT: H 98 GLU cc_start: 0.7005 (tm-30) cc_final: 0.6514 (tm-30) REVERT: I 12 LYS cc_start: 0.8923 (mtmt) cc_final: 0.8317 (mttt) REVERT: I 35 GLU cc_start: 0.8010 (pt0) cc_final: 0.7696 (tt0) REVERT: I 107 GLN cc_start: 0.8665 (mt0) cc_final: 0.8433 (mt0) REVERT: I 117 TYR cc_start: 0.7926 (t80) cc_final: 0.7445 (t80) REVERT: I 132 GLU cc_start: 0.7790 (mt-10) cc_final: 0.7081 (mt-10) REVERT: J 107 GLN cc_start: 0.7501 (tp-100) cc_final: 0.7158 (tp-100) REVERT: K 98 GLU cc_start: 0.7565 (tp30) cc_final: 0.7229 (tm-30) REVERT: L 12 LYS cc_start: 0.8990 (mtmt) cc_final: 0.8607 (mttp) REVERT: L 82 LEU cc_start: 0.8682 (mt) cc_final: 0.8032 (tt) REVERT: L 95 MET cc_start: 0.7172 (ttt) cc_final: 0.6957 (ttp) REVERT: L 104 THR cc_start: 0.7994 (m) cc_final: 0.7737 (p) REVERT: L 134 GLU cc_start: 0.8004 (tt0) cc_final: 0.7276 (tt0) REVERT: M 12 LYS cc_start: 0.9048 (mttt) cc_final: 0.8654 (mtpt) REVERT: N 66 CYS cc_start: 0.8767 (p) cc_final: 0.8544 (p) REVERT: N 134 GLU cc_start: 0.8221 (tt0) cc_final: 0.7771 (tt0) REVERT: O 106 GLU cc_start: 0.8800 (tp30) cc_final: 0.8487 (tp30) REVERT: P 107 GLN cc_start: 0.7615 (tp-100) cc_final: 0.7194 (tp-100) REVERT: Q 137 ARG cc_start: 0.8496 (ttm-80) cc_final: 0.8006 (tpt170) REVERT: R 12 LYS cc_start: 0.9022 (mtmt) cc_final: 0.8679 (mttp) REVERT: R 52 TRP cc_start: 0.7890 (t60) cc_final: 0.7475 (t60) REVERT: R 82 LEU cc_start: 0.8669 (mt) cc_final: 0.7828 (tt) REVERT: R 134 GLU cc_start: 0.7986 (tt0) cc_final: 0.7323 (tt0) REVERT: S 137 ARG cc_start: 0.8759 (ttp-110) cc_final: 0.7864 (ttm170) REVERT: T 12 LYS cc_start: 0.8882 (mtmm) cc_final: 0.8666 (mmtm) REVERT: T 66 CYS cc_start: 0.8886 (p) cc_final: 0.8682 (p) REVERT: T 134 GLU cc_start: 0.7969 (tt0) cc_final: 0.7511 (tt0) REVERT: V 134 GLU cc_start: 0.8299 (tt0) cc_final: 0.7878 (tt0) REVERT: X 82 LEU cc_start: 0.8676 (mt) cc_final: 0.8017 (tt) REVERT: X 95 MET cc_start: 0.7175 (ttt) cc_final: 0.6877 (ttp) REVERT: X 104 THR cc_start: 0.7978 (m) cc_final: 0.7707 (p) REVERT: X 107 GLN cc_start: 0.7820 (mt0) cc_final: 0.7465 (mt0) REVERT: Y 71 GLN cc_start: 0.9127 (tp40) cc_final: 0.8871 (tp40) REVERT: Z 34 ASN cc_start: 0.8390 (m-40) cc_final: 0.7579 (p0) REVERT: Z 134 GLU cc_start: 0.7993 (tt0) cc_final: 0.7738 (tt0) REVERT: 0 95 MET cc_start: 0.8238 (ttt) cc_final: 0.7898 (ttp) REVERT: 2 126 ASP cc_start: 0.8586 (m-30) cc_final: 0.8110 (m-30) REVERT: 3 52 TRP cc_start: 0.7906 (t60) cc_final: 0.7568 (t60) REVERT: 5 66 CYS cc_start: 0.8863 (p) cc_final: 0.8656 (p) REVERT: 5 134 GLU cc_start: 0.8184 (tt0) cc_final: 0.7787 (tt0) REVERT: 6 95 MET cc_start: 0.8274 (ttt) cc_final: 0.7965 (ttp) REVERT: 7 107 GLN cc_start: 0.7574 (tp-100) cc_final: 0.7132 (tp-100) REVERT: 8 79 GLN cc_start: 0.8643 (mp10) cc_final: 0.8327 (mp10) REVERT: 8 142 ASP cc_start: 0.7051 (t70) cc_final: 0.6846 (t0) REVERT: 9 82 LEU cc_start: 0.8785 (mt) cc_final: 0.7967 (tt) REVERT: 9 104 THR cc_start: 0.7623 (p) cc_final: 0.7086 (p) REVERT: b 5 TRP cc_start: 0.8350 (m-90) cc_final: 0.7594 (m-10) REVERT: b 98 GLU cc_start: 0.7164 (tm-30) cc_final: 0.6662 (tm-30) REVERT: b 134 GLU cc_start: 0.8016 (tt0) cc_final: 0.7787 (tt0) REVERT: c 8 TYR cc_start: 0.8670 (m-80) cc_final: 0.8411 (m-80) REVERT: c 117 TYR cc_start: 0.7999 (t80) cc_final: 0.7480 (t80) REVERT: d 134 GLU cc_start: 0.7940 (tt0) cc_final: 0.7546 (tt0) REVERT: e 9 SER cc_start: 0.8101 (m) cc_final: 0.7832 (m) REVERT: e 12 LYS cc_start: 0.9033 (mtmt) cc_final: 0.8734 (mttt) REVERT: e 117 TYR cc_start: 0.7858 (t80) cc_final: 0.7287 (t80) REVERT: e 145 THR cc_start: 0.8530 (p) cc_final: 0.8110 (p) REVERT: f 82 LEU cc_start: 0.8683 (mt) cc_final: 0.8167 (tt) REVERT: f 95 MET cc_start: 0.7642 (tmm) cc_final: 0.7345 (tmm) REVERT: f 107 GLN cc_start: 0.7911 (pt0) cc_final: 0.7660 (pm20) REVERT: h 66 CYS cc_start: 0.8932 (p) cc_final: 0.8728 (p) REVERT: h 134 GLU cc_start: 0.8119 (tt0) cc_final: 0.7690 (tt0) REVERT: i 12 LYS cc_start: 0.9198 (mttt) cc_final: 0.8736 (mttm) REVERT: i 95 MET cc_start: 0.8119 (ttt) cc_final: 0.7791 (ttp) REVERT: i 107 GLN cc_start: 0.8252 (mt0) cc_final: 0.7893 (mt0) REVERT: k 23 LYS cc_start: 0.8996 (mttm) cc_final: 0.8744 (mtpt) REVERT: l 82 LEU cc_start: 0.8744 (mt) cc_final: 0.8128 (tt) REVERT: l 95 MET cc_start: 0.7793 (tmm) cc_final: 0.7425 (tmm) REVERT: l 115 TYR cc_start: 0.7428 (m-80) cc_final: 0.7137 (m-80) REVERT: m 117 TYR cc_start: 0.8095 (t80) cc_final: 0.7760 (t80) REVERT: n 5 TRP cc_start: 0.8801 (m-10) cc_final: 0.8134 (m-90) REVERT: n 66 CYS cc_start: 0.8874 (p) cc_final: 0.8573 (p) REVERT: n 98 GLU cc_start: 0.6873 (tm-30) cc_final: 0.6440 (tm-30) REVERT: n 134 GLU cc_start: 0.8081 (tt0) cc_final: 0.7850 (tt0) REVERT: o 95 MET cc_start: 0.8060 (ttt) cc_final: 0.7734 (ttp) REVERT: o 107 GLN cc_start: 0.8401 (mt0) cc_final: 0.8095 (mt0) REVERT: p 107 GLN cc_start: 0.8057 (mm-40) cc_final: 0.7374 (mm-40) REVERT: p 134 GLU cc_start: 0.8248 (tt0) cc_final: 0.7880 (tt0) REVERT: q 12 LYS cc_start: 0.8847 (mttt) cc_final: 0.8492 (mttp) REVERT: q 117 TYR cc_start: 0.7892 (t80) cc_final: 0.7407 (t80) REVERT: r 82 LEU cc_start: 0.8746 (mt) cc_final: 0.8000 (tt) REVERT: r 126 ASP cc_start: 0.7962 (m-30) cc_final: 0.7457 (m-30) REVERT: s 23 LYS cc_start: 0.8938 (mmtp) cc_final: 0.8696 (mmtp) REVERT: t 95 MET cc_start: 0.7701 (tmm) cc_final: 0.7455 (tmm) REVERT: t 134 GLU cc_start: 0.8117 (tt0) cc_final: 0.7886 (tt0) REVERT: u 12 LYS cc_start: 0.8490 (mtmm) cc_final: 0.7890 (mttp) REVERT: u 107 GLN cc_start: 0.8620 (mt0) cc_final: 0.8267 (mt0) REVERT: u 132 GLU cc_start: 0.8197 (mm-30) cc_final: 0.7907 (mm-30) REVERT: v 107 GLN cc_start: 0.7604 (tp40) cc_final: 0.7109 (tp-100) REVERT: w 107 GLN cc_start: 0.8577 (mt0) cc_final: 0.8360 (mt0) REVERT: x 82 LEU cc_start: 0.8567 (mt) cc_final: 0.7987 (tt) REVERT: x 95 MET cc_start: 0.7827 (tmm) cc_final: 0.7438 (tmm) REVERT: x 134 GLU cc_start: 0.7693 (tt0) cc_final: 0.7408 (tt0) REVERT: z 5 TRP cc_start: 0.8743 (m-10) cc_final: 0.8043 (m-90) REVERT: z 66 CYS cc_start: 0.8945 (p) cc_final: 0.8718 (p) REVERT: z 128 ILE cc_start: 0.9135 (mt) cc_final: 0.8515 (mt) REVERT: AB 107 GLN cc_start: 0.8081 (tp40) cc_final: 0.7815 (tp40) REVERT: AC 9 SER cc_start: 0.8267 (m) cc_final: 0.8035 (m) REVERT: AC 12 LYS cc_start: 0.8800 (mtmt) cc_final: 0.8286 (mtpt) REVERT: AC 23 LYS cc_start: 0.8931 (mtmm) cc_final: 0.8726 (mtpp) REVERT: AC 132 GLU cc_start: 0.8420 (mm-30) cc_final: 0.8087 (mm-30) REVERT: AD 126 ASP cc_start: 0.7683 (m-30) cc_final: 0.7314 (m-30) REVERT: AD 142 ASP cc_start: 0.8060 (p0) cc_final: 0.7817 (p0) REVERT: AF 5 TRP cc_start: 0.8680 (m-10) cc_final: 0.7757 (m-90) REVERT: AF 66 CYS cc_start: 0.9068 (p) cc_final: 0.8756 (p) REVERT: AF 134 GLU cc_start: 0.8163 (tt0) cc_final: 0.7936 (tt0) REVERT: AG 117 TYR cc_start: 0.8250 (t80) cc_final: 0.7268 (t80) REVERT: AH 35 GLU cc_start: 0.8353 (tm-30) cc_final: 0.7562 (tm-30) REVERT: AH 107 GLN cc_start: 0.8141 (tp40) cc_final: 0.7673 (tp-100) REVERT: AJ 126 ASP cc_start: 0.7980 (m-30) cc_final: 0.7376 (m-30) REVERT: AJ 134 GLU cc_start: 0.8031 (tt0) cc_final: 0.7772 (tt0) REVERT: AJ 142 ASP cc_start: 0.7885 (p0) cc_final: 0.7683 (p0) REVERT: AL 5 TRP cc_start: 0.8763 (m-10) cc_final: 0.8332 (m-90) REVERT: AL 66 CYS cc_start: 0.9036 (p) cc_final: 0.8835 (p) REVERT: AM 117 TYR cc_start: 0.8129 (t80) cc_final: 0.7537 (t80) REVERT: AN 107 GLN cc_start: 0.7920 (tp-100) cc_final: 0.6887 (tp-100) REVERT: AO 65 SER cc_start: 0.8699 (m) cc_final: 0.8325 (p) REVERT: AO 106 GLU cc_start: 0.8579 (tm-30) cc_final: 0.8145 (tm-30) REVERT: AO 117 TYR cc_start: 0.7756 (t80) cc_final: 0.7293 (t80) REVERT: AP 95 MET cc_start: 0.7799 (tpp) cc_final: 0.7490 (tmm) REVERT: AP 134 GLU cc_start: 0.8031 (tt0) cc_final: 0.7611 (tt0) REVERT: AP 142 ASP cc_start: 0.8110 (p0) cc_final: 0.7796 (p0) REVERT: AR 134 GLU cc_start: 0.8001 (tt0) cc_final: 0.7593 (tt0) REVERT: AT 107 GLN cc_start: 0.8038 (tp40) cc_final: 0.6949 (tp-100) REVERT: AT 134 GLU cc_start: 0.8044 (tt0) cc_final: 0.7744 (tt0) REVERT: AU 8 TYR cc_start: 0.9095 (m-80) cc_final: 0.8663 (m-80) REVERT: AU 12 LYS cc_start: 0.8795 (mtmt) cc_final: 0.8565 (mtpt) REVERT: AU 117 TYR cc_start: 0.8074 (t80) cc_final: 0.7390 (t80) REVERT: AV 3 LYS cc_start: 0.9233 (mttt) cc_final: 0.9007 (mtpp) REVERT: AV 41 ASN cc_start: 0.7590 (m-40) cc_final: 0.7373 (m-40) REVERT: AV 65 SER cc_start: 0.9066 (m) cc_final: 0.8849 (p) REVERT: AV 66 CYS cc_start: 0.9114 (p) cc_final: 0.8755 (p) REVERT: AX 12 LYS cc_start: 0.8804 (mtmm) cc_final: 0.8589 (mttp) REVERT: AX 95 MET cc_start: 0.7781 (tmm) cc_final: 0.7529 (tmm) REVERT: AX 134 GLU cc_start: 0.7884 (tt0) cc_final: 0.7453 (tt0) REVERT: AY 12 LYS cc_start: 0.8626 (mtmt) cc_final: 0.7547 (mttp) REVERT: AY 104 THR cc_start: 0.8736 (p) cc_final: 0.8137 (p) REVERT: AY 107 GLN cc_start: 0.8268 (mt0) cc_final: 0.8051 (mp10) REVERT: AY 132 GLU cc_start: 0.8380 (mm-30) cc_final: 0.7844 (mm-30) REVERT: AZ 107 GLN cc_start: 0.7475 (tp-100) cc_final: 0.6829 (tp-100) REVERT: AZ 134 GLU cc_start: 0.7959 (tt0) cc_final: 0.7346 (tt0) REVERT: A0 9 SER cc_start: 0.8437 (m) cc_final: 0.8227 (m) REVERT: A0 12 LYS cc_start: 0.8746 (mtmt) cc_final: 0.8254 (mtmt) REVERT: A0 106 GLU cc_start: 0.8843 (tm-30) cc_final: 0.8472 (tm-30) REVERT: A0 117 TYR cc_start: 0.7793 (t80) cc_final: 0.7525 (t80) REVERT: A0 132 GLU cc_start: 0.8346 (mm-30) cc_final: 0.8133 (mm-30) REVERT: A1 3 LYS cc_start: 0.9211 (mttt) cc_final: 0.8985 (mttm) REVERT: A1 126 ASP cc_start: 0.7912 (m-30) cc_final: 0.7637 (m-30) REVERT: A1 142 ASP cc_start: 0.7939 (p0) cc_final: 0.7684 (p0) REVERT: A3 66 CYS cc_start: 0.9016 (p) cc_final: 0.8793 (p) REVERT: A3 98 GLU cc_start: 0.6949 (tm-30) cc_final: 0.6743 (tm-30) REVERT: A3 134 GLU cc_start: 0.8059 (tt0) cc_final: 0.7540 (tt0) REVERT: A4 12 LYS cc_start: 0.8991 (mppt) cc_final: 0.8239 (mmtm) REVERT: A4 95 MET cc_start: 0.7997 (ttt) cc_final: 0.7590 (ttp) REVERT: A4 107 GLN cc_start: 0.8632 (mp10) cc_final: 0.8431 (mp10) REVERT: A4 132 GLU cc_start: 0.8345 (mm-30) cc_final: 0.8137 (mm-30) REVERT: A5 107 GLN cc_start: 0.7585 (tp40) cc_final: 0.6929 (tp-100) REVERT: A6 12 LYS cc_start: 0.8777 (mtmt) cc_final: 0.8548 (mtpt) REVERT: A6 69 GLU cc_start: 0.7670 (mp0) cc_final: 0.7412 (mp0) REVERT: A6 132 GLU cc_start: 0.8351 (mm-30) cc_final: 0.8089 (mm-30) REVERT: A7 66 CYS cc_start: 0.8982 (p) cc_final: 0.8669 (p) REVERT: BA 12 LYS cc_start: 0.8629 (mtmt) cc_final: 0.7739 (mttp) REVERT: BA 39 GLU cc_start: 0.8230 (mm-30) cc_final: 0.7982 (mm-30) REVERT: BA 95 MET cc_start: 0.7970 (ttt) cc_final: 0.7599 (ttm) REVERT: BA 132 GLU cc_start: 0.8446 (mm-30) cc_final: 0.8059 (mm-30) REVERT: BB 107 GLN cc_start: 0.7598 (tp40) cc_final: 0.7326 (tp-100) REVERT: BB 134 GLU cc_start: 0.7765 (tt0) cc_final: 0.7408 (tt0) REVERT: BC 65 SER cc_start: 0.8702 (m) cc_final: 0.8320 (p) REVERT: BD 66 CYS cc_start: 0.8912 (p) cc_final: 0.8578 (p) REVERT: BD 95 MET cc_start: 0.7695 (tpp) cc_final: 0.7241 (tpp) REVERT: BD 134 GLU cc_start: 0.7936 (tt0) cc_final: 0.7588 (tt0) REVERT: BF 66 CYS cc_start: 0.8983 (p) cc_final: 0.8742 (p) REVERT: BF 104 THR cc_start: 0.7925 (p) cc_final: 0.7696 (p) REVERT: BF 134 GLU cc_start: 0.7518 (tt0) cc_final: 0.7059 (tt0) REVERT: BG 8 TYR cc_start: 0.8637 (m-80) cc_final: 0.8002 (m-10) REVERT: BG 95 MET cc_start: 0.7703 (ttt) cc_final: 0.7451 (ttm) REVERT: BG 117 TYR cc_start: 0.8079 (t80) cc_final: 0.7599 (t80) REVERT: BH 23 LYS cc_start: 0.9281 (mttt) cc_final: 0.9051 (mttt) REVERT: BH 107 GLN cc_start: 0.7496 (tp40) cc_final: 0.7158 (tp-100) REVERT: BI 65 SER cc_start: 0.8718 (m) cc_final: 0.8393 (p) REVERT: BI 73 THR cc_start: 0.8282 (m) cc_final: 0.8062 (t) REVERT: BI 79 GLN cc_start: 0.8487 (mt0) cc_final: 0.8255 (mt0) REVERT: BK 40 ARG cc_start: 0.8248 (mmm160) cc_final: 0.7157 (ttm110) REVERT: BL 134 GLU cc_start: 0.7750 (tt0) cc_final: 0.7347 (tt0) REVERT: BM 3 LYS cc_start: 0.6688 (tppt) cc_final: 0.6481 (tptt) REVERT: BM 115 TYR cc_start: 0.7178 (m-80) cc_final: 0.6965 (m-80) REVERT: BN 107 GLN cc_start: 0.7613 (tp40) cc_final: 0.7223 (tp-100) REVERT: BO 65 SER cc_start: 0.8709 (m) cc_final: 0.8360 (p) REVERT: BP 134 GLU cc_start: 0.7923 (tt0) cc_final: 0.7555 (tt0) REVERT: BQ 137 ARG cc_start: 0.5556 (tpp-160) cc_final: 0.5138 (tpp-160) REVERT: BR 12 LYS cc_start: 0.8836 (mtmm) cc_final: 0.8617 (mttp) REVERT: BR 134 GLU cc_start: 0.7644 (tt0) cc_final: 0.7161 (tt0) REVERT: BR 146 PRO cc_start: 0.9033 (Cg_exo) cc_final: 0.8815 (Cg_endo) REVERT: BS 8 TYR cc_start: 0.8825 (m-80) cc_final: 0.8429 (m-80) REVERT: BS 65 SER cc_start: 0.8734 (m) cc_final: 0.8434 (p) REVERT: BS 117 TYR cc_start: 0.8264 (t80) cc_final: 0.7597 (t80) REVERT: BT 35 GLU cc_start: 0.8657 (tm-30) cc_final: 0.8242 (tm-30) REVERT: BU 9 SER cc_start: 0.8311 (m) cc_final: 0.8060 (m) REVERT: BU 12 LYS cc_start: 0.8949 (mttt) cc_final: 0.8688 (mtmt) REVERT: BU 73 THR cc_start: 0.8389 (m) cc_final: 0.8110 (t) REVERT: BU 79 GLN cc_start: 0.8627 (mt0) cc_final: 0.8332 (mt0) REVERT: BV 134 GLU cc_start: 0.8039 (tt0) cc_final: 0.7705 (tt0) REVERT: BW 39 GLU cc_start: 0.8948 (mm-30) cc_final: 0.8473 (mp0) REVERT: BX 134 GLU cc_start: 0.7980 (tt0) cc_final: 0.7375 (tt0) REVERT: BY 107 GLN cc_start: 0.8310 (mt0) cc_final: 0.7955 (mt0) REVERT: BY 115 TYR cc_start: 0.7148 (m-80) cc_final: 0.6880 (m-80) REVERT: BY 134 GLU cc_start: 0.6376 (mt-10) cc_final: 0.6059 (mt-10) REVERT: BZ 107 GLN cc_start: 0.7872 (tp-100) cc_final: 0.7187 (tp-100) REVERT: B0 106 GLU cc_start: 0.8781 (tm-30) cc_final: 0.8380 (tm-30) REVERT: B1 12 LYS cc_start: 0.8848 (mtmm) cc_final: 0.8632 (mttp) REVERT: B1 66 CYS cc_start: 0.8952 (p) cc_final: 0.8699 (p) REVERT: B1 134 GLU cc_start: 0.7946 (tt0) cc_final: 0.7648 (tt0) REVERT: B2 137 ARG cc_start: 0.5720 (tpt170) cc_final: 0.5230 (tpp-160) REVERT: B3 95 MET cc_start: 0.7646 (ttp) cc_final: 0.7420 (ttm) REVERT: B3 134 GLU cc_start: 0.7784 (tt0) cc_final: 0.7366 (tt0) REVERT: B3 146 PRO cc_start: 0.9078 (Cg_exo) cc_final: 0.8857 (Cg_endo) REVERT: B5 107 GLN cc_start: 0.7763 (tp-100) cc_final: 0.7239 (tp-100) REVERT: B6 134 GLU cc_start: 0.7638 (tt0) cc_final: 0.7272 (tt0) outliers start: 4 outliers final: 3 residues processed: 3997 average time/residue: 1.1559 time to fit residues: 8177.5247 Evaluate side-chains 3487 residues out of total 15840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 3484 time to evaluate : 12.171 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1848 random chunks: chunk 1620 optimal weight: 7.9990 chunk 1706 optimal weight: 3.9990 chunk 1556 optimal weight: 4.9990 chunk 1659 optimal weight: 7.9990 chunk 1705 optimal weight: 7.9990 chunk 999 optimal weight: 4.9990 chunk 723 optimal weight: 8.9990 chunk 1303 optimal weight: 9.9990 chunk 509 optimal weight: 2.9990 chunk 1499 optimal weight: 0.9990 chunk 1569 optimal weight: 4.9990 overall best weight: 3.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 71 GLN P 41 ASN Z 79 GLN ** 0 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 79 GLN ** 3 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 107 GLN h 41 ASN ** i 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 71 GLN ** x 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AJ 41 ASN AK 135 HIS ** AM 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 107 GLN ** AT 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AW 41 ASN AX 41 ASN ** A4 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A5 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BB 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BH 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BK 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BK 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BN 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B2 130 HIS B4 71 GLN ** B5 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8214 moved from start: 0.6102 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.045 147840 Z= 0.297 Angle : 0.654 10.244 202092 Z= 0.343 Chirality : 0.047 0.213 25344 Planarity : 0.005 0.061 24948 Dihedral : 6.144 29.146 20196 Min Nonbonded Distance : 2.038 Molprobity Statistics. All-atom Clashscore : 8.65 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.92 % Favored : 95.08 % Rotamer: Outliers : 0.01 % Allowed : 0.69 % Favored : 99.29 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 16.67 % 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: -0.54 (0.06), residues: 19140 helix: -3.38 (0.11), residues: 1452 sheet: -0.67 (0.06), residues: 6248 loop : 0.43 (0.06), residues: 11440 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.046 0.003 TRPB1 5 HIS 0.008 0.002 HIS h 130 PHE 0.017 0.002 PHE k 144 TYR 0.028 0.002 TYR A 117 ARG 0.014 0.001 ARGBW 40 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 38280 Ramachandran restraints generated. 19140 Oldfield, 0 Emsley, 19140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 38280 Ramachandran restraints generated. 19140 Oldfield, 0 Emsley, 19140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3968 residues out of total 15840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 3966 time to evaluate : 11.126 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 117 TYR cc_start: 0.7799 (t80) cc_final: 0.7551 (t80) REVERT: B 5 TRP cc_start: 0.8886 (m-10) cc_final: 0.8421 (m-90) REVERT: B 9 SER cc_start: 0.8828 (m) cc_final: 0.8611 (m) REVERT: B 12 LYS cc_start: 0.9246 (mmtm) cc_final: 0.8711 (mttp) REVERT: B 66 CYS cc_start: 0.8837 (p) cc_final: 0.8611 (p) REVERT: B 134 GLU cc_start: 0.8100 (tt0) cc_final: 0.7754 (tt0) REVERT: C 95 MET cc_start: 0.8071 (ttt) cc_final: 0.7644 (ttp) REVERT: C 107 GLN cc_start: 0.8336 (mt0) cc_final: 0.7780 (mt0) REVERT: C 117 TYR cc_start: 0.7802 (t80) cc_final: 0.7217 (t80) REVERT: D 8 TYR cc_start: 0.8475 (m-80) cc_final: 0.8039 (m-80) REVERT: D 35 GLU cc_start: 0.8332 (tm-30) cc_final: 0.7873 (tm-30) REVERT: D 107 GLN cc_start: 0.8143 (tp40) cc_final: 0.7569 (tp-100) REVERT: F 39 GLU cc_start: 0.8317 (tp30) cc_final: 0.8113 (tm-30) REVERT: F 95 MET cc_start: 0.7989 (tmm) cc_final: 0.7745 (tpp) REVERT: F 115 TYR cc_start: 0.7362 (m-80) cc_final: 0.7113 (m-80) REVERT: F 142 ASP cc_start: 0.7817 (p0) cc_final: 0.7616 (p0) REVERT: G 12 LYS cc_start: 0.9072 (mttt) cc_final: 0.8769 (mtmm) REVERT: G 39 GLU cc_start: 0.8881 (mm-30) cc_final: 0.8401 (mp0) REVERT: H 23 LYS cc_start: 0.8689 (mttm) cc_final: 0.8432 (mtpp) REVERT: H 98 GLU cc_start: 0.7032 (tm-30) cc_final: 0.6568 (tm-30) REVERT: I 8 TYR cc_start: 0.8722 (m-80) cc_final: 0.8138 (m-80) REVERT: I 12 LYS cc_start: 0.8946 (mtmt) cc_final: 0.8266 (mttt) REVERT: I 35 GLU cc_start: 0.7969 (pt0) cc_final: 0.7687 (tt0) REVERT: I 117 TYR cc_start: 0.7834 (t80) cc_final: 0.7364 (t80) REVERT: I 132 GLU cc_start: 0.7779 (mt-10) cc_final: 0.7041 (mt-10) REVERT: J 107 GLN cc_start: 0.7468 (tp-100) cc_final: 0.7102 (tp-100) REVERT: K 9 SER cc_start: 0.8155 (m) cc_final: 0.7188 (m) REVERT: K 137 ARG cc_start: 0.8345 (ttm-80) cc_final: 0.7919 (tpt170) REVERT: L 12 LYS cc_start: 0.8977 (mtmt) cc_final: 0.8644 (mttp) REVERT: L 52 TRP cc_start: 0.7724 (t60) cc_final: 0.7380 (t60) REVERT: L 82 LEU cc_start: 0.8647 (mt) cc_final: 0.7967 (tt) REVERT: L 134 GLU cc_start: 0.7950 (tt0) cc_final: 0.7272 (tt0) REVERT: M 12 LYS cc_start: 0.9053 (mttt) cc_final: 0.8667 (mtpt) REVERT: M 126 ASP cc_start: 0.8934 (m-30) cc_final: 0.8545 (m-30) REVERT: N 66 CYS cc_start: 0.8796 (p) cc_final: 0.8522 (p) REVERT: N 134 GLU cc_start: 0.8152 (tt0) cc_final: 0.7622 (tt0) REVERT: O 39 GLU cc_start: 0.8037 (tp30) cc_final: 0.7794 (tp30) REVERT: O 71 GLN cc_start: 0.8964 (mm-40) cc_final: 0.8750 (mm-40) REVERT: O 106 GLU cc_start: 0.8803 (tp30) cc_final: 0.8462 (tp30) REVERT: P 107 GLN cc_start: 0.7593 (tp-100) cc_final: 0.7016 (tp-100) REVERT: Q 98 GLU cc_start: 0.7299 (tp30) cc_final: 0.6987 (tm-30) REVERT: Q 137 ARG cc_start: 0.8515 (ttm-80) cc_final: 0.8031 (tpt170) REVERT: R 12 LYS cc_start: 0.8995 (mtmt) cc_final: 0.8647 (mttp) REVERT: R 52 TRP cc_start: 0.7838 (t60) cc_final: 0.7378 (t60) REVERT: R 82 LEU cc_start: 0.8665 (mt) cc_final: 0.7853 (tt) REVERT: R 134 GLU cc_start: 0.7971 (tt0) cc_final: 0.7270 (tt0) REVERT: S 137 ARG cc_start: 0.8780 (ttp-110) cc_final: 0.7841 (ttm170) REVERT: T 12 LYS cc_start: 0.8812 (mtmm) cc_final: 0.8543 (mmtm) REVERT: T 66 CYS cc_start: 0.8879 (p) cc_final: 0.8674 (p) REVERT: T 134 GLU cc_start: 0.7949 (tt0) cc_final: 0.7496 (tt0) REVERT: U 12 LYS cc_start: 0.9068 (mttt) cc_final: 0.8675 (mttp) REVERT: U 132 GLU cc_start: 0.8083 (mt-10) cc_final: 0.7547 (mt-10) REVERT: V 134 GLU cc_start: 0.8288 (tt0) cc_final: 0.7616 (tt0) REVERT: X 95 MET cc_start: 0.7141 (ttt) cc_final: 0.6922 (ttp) REVERT: X 104 THR cc_start: 0.7972 (m) cc_final: 0.7424 (p) REVERT: X 107 GLN cc_start: 0.7818 (mt0) cc_final: 0.7319 (mt0) REVERT: X 134 GLU cc_start: 0.7462 (tt0) cc_final: 0.6921 (tt0) REVERT: Y 39 GLU cc_start: 0.8762 (mp0) cc_final: 0.8537 (mp0) REVERT: Z 34 ASN cc_start: 0.8512 (m-40) cc_final: 0.7592 (p0) REVERT: Z 134 GLU cc_start: 0.7963 (tt0) cc_final: 0.7679 (tt0) REVERT: 0 12 LYS cc_start: 0.8904 (mtmt) cc_final: 0.7855 (mttp) REVERT: 0 95 MET cc_start: 0.8204 (ttt) cc_final: 0.7784 (ttp) REVERT: 1 107 GLN cc_start: 0.7796 (tp-100) cc_final: 0.7199 (tp-100) REVERT: 2 5 TRP cc_start: 0.7931 (m-90) cc_final: 0.7669 (m-90) REVERT: 3 52 TRP cc_start: 0.7862 (t60) cc_final: 0.7484 (t60) REVERT: 5 66 CYS cc_start: 0.8845 (p) cc_final: 0.8635 (p) REVERT: 5 134 GLU cc_start: 0.8140 (tt0) cc_final: 0.7765 (tt0) REVERT: 6 39 GLU cc_start: 0.8006 (tp30) cc_final: 0.7663 (tp30) REVERT: 6 95 MET cc_start: 0.8262 (ttt) cc_final: 0.7937 (ttp) REVERT: 7 107 GLN cc_start: 0.7553 (tp-100) cc_final: 0.7123 (tp-100) REVERT: 9 35 GLU cc_start: 0.8389 (tt0) cc_final: 0.7839 (tm-30) REVERT: 9 82 LEU cc_start: 0.8732 (mt) cc_final: 0.7945 (tt) REVERT: 9 104 THR cc_start: 0.7553 (p) cc_final: 0.7079 (p) REVERT: b 5 TRP cc_start: 0.8405 (m-90) cc_final: 0.7897 (m-90) REVERT: b 98 GLU cc_start: 0.7225 (tm-30) cc_final: 0.6734 (tm-30) REVERT: b 134 GLU cc_start: 0.8044 (tt0) cc_final: 0.7546 (tt0) REVERT: c 8 TYR cc_start: 0.8683 (m-80) cc_final: 0.8472 (m-80) REVERT: c 117 TYR cc_start: 0.7991 (t80) cc_final: 0.7488 (t80) REVERT: e 9 SER cc_start: 0.8150 (m) cc_final: 0.7935 (m) REVERT: e 117 TYR cc_start: 0.7925 (t80) cc_final: 0.7320 (t80) REVERT: e 145 THR cc_start: 0.8588 (p) cc_final: 0.8188 (p) REVERT: f 82 LEU cc_start: 0.8669 (mt) cc_final: 0.8140 (tt) REVERT: f 95 MET cc_start: 0.7640 (tmm) cc_final: 0.7427 (tmm) REVERT: g 126 ASP cc_start: 0.8894 (m-30) cc_final: 0.8466 (m-30) REVERT: h 5 TRP cc_start: 0.8656 (m-90) cc_final: 0.7863 (m-90) REVERT: h 66 CYS cc_start: 0.8938 (p) cc_final: 0.8724 (p) REVERT: h 134 GLU cc_start: 0.8116 (tt0) cc_final: 0.7621 (tt0) REVERT: i 12 LYS cc_start: 0.9185 (mttt) cc_final: 0.8721 (mttm) REVERT: i 95 MET cc_start: 0.8141 (ttt) cc_final: 0.7785 (ttp) REVERT: j 107 GLN cc_start: 0.7929 (tp-100) cc_final: 0.7483 (tp-100) REVERT: l 82 LEU cc_start: 0.8732 (mt) cc_final: 0.8062 (tt) REVERT: l 115 TYR cc_start: 0.7471 (m-80) cc_final: 0.7180 (m-80) REVERT: m 117 TYR cc_start: 0.8108 (t80) cc_final: 0.7784 (t80) REVERT: n 66 CYS cc_start: 0.8929 (p) cc_final: 0.8619 (p) REVERT: n 98 GLU cc_start: 0.6899 (tm-30) cc_final: 0.6361 (tm-30) REVERT: n 134 GLU cc_start: 0.8064 (tt0) cc_final: 0.7673 (tt0) REVERT: o 95 MET cc_start: 0.8095 (ttt) cc_final: 0.7728 (ttp) REVERT: o 107 GLN cc_start: 0.8398 (mt0) cc_final: 0.8072 (mt0) REVERT: p 107 GLN cc_start: 0.7993 (mm-40) cc_final: 0.7381 (mm-40) REVERT: q 12 LYS cc_start: 0.8873 (mttt) cc_final: 0.8209 (mtmt) REVERT: q 23 LYS cc_start: 0.8973 (mtpt) cc_final: 0.8749 (mtmm) REVERT: q 117 TYR cc_start: 0.7904 (t80) cc_final: 0.7439 (t80) REVERT: r 82 LEU cc_start: 0.8701 (mt) cc_final: 0.7992 (tt) REVERT: s 23 LYS cc_start: 0.8971 (mmtp) cc_final: 0.8749 (mmtp) REVERT: s 65 SER cc_start: 0.8743 (m) cc_final: 0.8328 (p) REVERT: t 12 LYS cc_start: 0.8861 (mttp) cc_final: 0.8587 (mttm) REVERT: t 134 GLU cc_start: 0.7983 (tt0) cc_final: 0.7715 (tt0) REVERT: u 8 TYR cc_start: 0.8649 (m-80) cc_final: 0.8359 (m-80) REVERT: u 12 LYS cc_start: 0.8469 (mtmm) cc_final: 0.7843 (mttp) REVERT: u 107 GLN cc_start: 0.8600 (mt0) cc_final: 0.8229 (mt0) REVERT: u 132 GLU cc_start: 0.8180 (mm-30) cc_final: 0.7932 (mm-30) REVERT: v 35 GLU cc_start: 0.8203 (tm-30) cc_final: 0.7715 (tm-30) REVERT: v 107 GLN cc_start: 0.7562 (tp40) cc_final: 0.7042 (tp-100) REVERT: x 95 MET cc_start: 0.7911 (tmm) cc_final: 0.7443 (tmm) REVERT: x 126 ASP cc_start: 0.7833 (m-30) cc_final: 0.7334 (m-30) REVERT: z 5 TRP cc_start: 0.8824 (m-10) cc_final: 0.8144 (m-90) REVERT: z 12 LYS cc_start: 0.8776 (mtmm) cc_final: 0.8546 (mmtm) REVERT: z 66 CYS cc_start: 0.8979 (p) cc_final: 0.8721 (p) REVERT: AB 107 GLN cc_start: 0.8095 (tp40) cc_final: 0.7777 (tp40) REVERT: AC 9 SER cc_start: 0.8302 (m) cc_final: 0.8085 (m) REVERT: AC 12 LYS cc_start: 0.8808 (mtmt) cc_final: 0.8294 (mtpt) REVERT: AC 132 GLU cc_start: 0.8412 (mm-30) cc_final: 0.8069 (mm-30) REVERT: AD 142 ASP cc_start: 0.8063 (p0) cc_final: 0.7815 (p0) REVERT: AF 5 TRP cc_start: 0.8688 (m-10) cc_final: 0.7769 (m-90) REVERT: AF 66 CYS cc_start: 0.9055 (p) cc_final: 0.8674 (p) REVERT: AF 134 GLU cc_start: 0.8141 (tt0) cc_final: 0.7903 (tt0) REVERT: AG 117 TYR cc_start: 0.8244 (t80) cc_final: 0.7278 (t80) REVERT: AH 35 GLU cc_start: 0.8278 (tm-30) cc_final: 0.7842 (tm-30) REVERT: AH 107 GLN cc_start: 0.8133 (tp40) cc_final: 0.7670 (tp-100) REVERT: AJ 126 ASP cc_start: 0.7932 (m-30) cc_final: 0.7205 (m-30) REVERT: AJ 134 GLU cc_start: 0.7950 (tt0) cc_final: 0.7574 (tt0) REVERT: AM 117 TYR cc_start: 0.8087 (t80) cc_final: 0.7498 (t80) REVERT: AN 35 GLU cc_start: 0.8363 (tm-30) cc_final: 0.8042 (tm-30) REVERT: AN 40 ARG cc_start: 0.8206 (mmm160) cc_final: 0.7633 (ttm110) REVERT: AN 107 GLN cc_start: 0.7458 (tp-100) cc_final: 0.6871 (tp-100) REVERT: AO 65 SER cc_start: 0.8692 (m) cc_final: 0.8333 (p) REVERT: AO 106 GLU cc_start: 0.8529 (tm-30) cc_final: 0.8006 (tm-30) REVERT: AO 117 TYR cc_start: 0.7745 (t80) cc_final: 0.7241 (t80) REVERT: AP 95 MET cc_start: 0.7729 (tpp) cc_final: 0.7429 (tmm) REVERT: AP 134 GLU cc_start: 0.8029 (tt0) cc_final: 0.7632 (tt0) REVERT: AP 142 ASP cc_start: 0.8101 (p0) cc_final: 0.7774 (p0) REVERT: AQ 34 ASN cc_start: 0.8946 (m110) cc_final: 0.8612 (m-40) REVERT: AR 134 GLU cc_start: 0.7957 (tt0) cc_final: 0.7590 (tt0) REVERT: AS 12 LYS cc_start: 0.8725 (mptt) cc_final: 0.8469 (mmtm) REVERT: AT 35 GLU cc_start: 0.8341 (tm-30) cc_final: 0.7996 (tm-30) REVERT: AT 107 GLN cc_start: 0.7993 (tp40) cc_final: 0.7579 (tp-100) REVERT: AU 8 TYR cc_start: 0.9126 (m-80) cc_final: 0.8603 (m-80) REVERT: AU 9 SER cc_start: 0.8300 (m) cc_final: 0.8041 (m) REVERT: AU 23 LYS cc_start: 0.8914 (mtpt) cc_final: 0.8608 (mtpp) REVERT: AU 117 TYR cc_start: 0.8048 (t80) cc_final: 0.7376 (t80) REVERT: AV 3 LYS cc_start: 0.9249 (mttt) cc_final: 0.9024 (mtpp) REVERT: AV 41 ASN cc_start: 0.7555 (m-40) cc_final: 0.7308 (m-40) REVERT: AV 65 SER cc_start: 0.9052 (m) cc_final: 0.8783 (p) REVERT: AX 95 MET cc_start: 0.7754 (tmm) cc_final: 0.7525 (tmm) REVERT: AX 134 GLU cc_start: 0.7837 (tt0) cc_final: 0.7166 (tt0) REVERT: AY 8 TYR cc_start: 0.8819 (m-80) cc_final: 0.8511 (m-80) REVERT: AY 12 LYS cc_start: 0.8640 (mtmt) cc_final: 0.7509 (mttp) REVERT: AY 107 GLN cc_start: 0.8237 (mt0) cc_final: 0.7846 (mt0) REVERT: AY 132 GLU cc_start: 0.8354 (mm-30) cc_final: 0.7831 (mm-30) REVERT: AZ 107 GLN cc_start: 0.7472 (tp-100) cc_final: 0.6710 (tp-100) REVERT: AZ 134 GLU cc_start: 0.7901 (tt0) cc_final: 0.7289 (tt0) REVERT: A0 9 SER cc_start: 0.8452 (m) cc_final: 0.8232 (m) REVERT: A0 12 LYS cc_start: 0.8721 (mtmt) cc_final: 0.8203 (mtmt) REVERT: A0 106 GLU cc_start: 0.8828 (tm-30) cc_final: 0.8457 (tm-30) REVERT: A0 132 GLU cc_start: 0.8376 (mm-30) cc_final: 0.8082 (mm-30) REVERT: A1 3 LYS cc_start: 0.9215 (mttt) cc_final: 0.8990 (mttm) REVERT: A1 126 ASP cc_start: 0.7939 (m-30) cc_final: 0.7645 (m-30) REVERT: A1 142 ASP cc_start: 0.7936 (p0) cc_final: 0.7733 (p0) REVERT: A3 98 GLU cc_start: 0.6897 (tm-30) cc_final: 0.6676 (tm-30) REVERT: A3 134 GLU cc_start: 0.8066 (tt0) cc_final: 0.7512 (tt0) REVERT: A4 12 LYS cc_start: 0.9010 (mppt) cc_final: 0.8210 (mmtm) REVERT: A4 95 MET cc_start: 0.8051 (ttt) cc_final: 0.7658 (ttp) REVERT: A4 104 THR cc_start: 0.8817 (p) cc_final: 0.8544 (p) REVERT: A4 107 GLN cc_start: 0.8607 (mp10) cc_final: 0.8347 (mp10) REVERT: A5 107 GLN cc_start: 0.7564 (tp40) cc_final: 0.6945 (tp-100) REVERT: A6 35 GLU cc_start: 0.8122 (mt-10) cc_final: 0.7626 (tt0) REVERT: A6 117 TYR cc_start: 0.7878 (t80) cc_final: 0.7222 (t80) REVERT: A6 132 GLU cc_start: 0.8393 (mm-30) cc_final: 0.8095 (mm-30) REVERT: A7 39 GLU cc_start: 0.8150 (tm-30) cc_final: 0.7939 (tm-30) REVERT: A7 66 CYS cc_start: 0.9006 (p) cc_final: 0.8694 (p) REVERT: A8 12 LYS cc_start: 0.8937 (mtmm) cc_final: 0.8701 (ptpp) REVERT: A8 39 GLU cc_start: 0.8776 (mp0) cc_final: 0.8389 (mp0) REVERT: A8 95 MET cc_start: 0.8151 (ttm) cc_final: 0.7833 (ttm) REVERT: A9 134 GLU cc_start: 0.7563 (tt0) cc_final: 0.7060 (tt0) REVERT: BA 12 LYS cc_start: 0.8629 (mtmt) cc_final: 0.7752 (mppt) REVERT: BA 39 GLU cc_start: 0.8203 (mm-30) cc_final: 0.7968 (mm-30) REVERT: BA 95 MET cc_start: 0.7984 (ttt) cc_final: 0.7694 (ttm) REVERT: BA 132 GLU cc_start: 0.8416 (mm-30) cc_final: 0.7519 (mm-30) REVERT: BB 107 GLN cc_start: 0.7557 (tp40) cc_final: 0.7271 (tp-100) REVERT: BB 134 GLU cc_start: 0.7673 (tt0) cc_final: 0.7242 (tt0) REVERT: BC 9 SER cc_start: 0.8473 (m) cc_final: 0.8269 (m) REVERT: BC 65 SER cc_start: 0.8654 (m) cc_final: 0.8325 (p) REVERT: BD 50 LEU cc_start: 0.9258 (tp) cc_final: 0.9055 (tt) REVERT: BD 66 CYS cc_start: 0.8904 (p) cc_final: 0.8589 (p) REVERT: BD 95 MET cc_start: 0.7757 (tpp) cc_final: 0.7225 (tpp) REVERT: BE 134 GLU cc_start: 0.7746 (tt0) cc_final: 0.7003 (tm-30) REVERT: BF 104 THR cc_start: 0.7958 (p) cc_final: 0.7683 (p) REVERT: BF 134 GLU cc_start: 0.7549 (tt0) cc_final: 0.7080 (tt0) REVERT: BG 8 TYR cc_start: 0.8568 (m-80) cc_final: 0.7982 (m-10) REVERT: BG 95 MET cc_start: 0.7791 (ttt) cc_final: 0.7502 (ttm) REVERT: BG 117 TYR cc_start: 0.8126 (t80) cc_final: 0.7688 (t80) REVERT: BG 134 GLU cc_start: 0.6569 (mt-10) cc_final: 0.6261 (mt-10) REVERT: BH 107 GLN cc_start: 0.7417 (tp40) cc_final: 0.7069 (tp-100) REVERT: BI 65 SER cc_start: 0.8671 (m) cc_final: 0.8407 (p) REVERT: BI 73 THR cc_start: 0.8279 (m) cc_final: 0.8056 (t) REVERT: BI 79 GLN cc_start: 0.8472 (mt0) cc_final: 0.8182 (mt0) REVERT: BL 104 THR cc_start: 0.7932 (p) cc_final: 0.7729 (p) REVERT: BL 134 GLU cc_start: 0.7753 (tt0) cc_final: 0.7315 (tt0) REVERT: BM 3 LYS cc_start: 0.6425 (tppt) cc_final: 0.6058 (tptt) REVERT: BM 115 TYR cc_start: 0.7261 (m-80) cc_final: 0.7003 (m-80) REVERT: BN 107 GLN cc_start: 0.7541 (tp40) cc_final: 0.7115 (tp-100) REVERT: BO 65 SER cc_start: 0.8708 (m) cc_final: 0.8343 (p) REVERT: BP 134 GLU cc_start: 0.7870 (tt0) cc_final: 0.7497 (tt0) REVERT: BQ 137 ARG cc_start: 0.5503 (tpp-160) cc_final: 0.5073 (tpp-160) REVERT: BR 134 GLU cc_start: 0.7643 (tt0) cc_final: 0.7186 (tt0) REVERT: BS 8 TYR cc_start: 0.8821 (m-80) cc_final: 0.8474 (m-80) REVERT: BS 65 SER cc_start: 0.8646 (m) cc_final: 0.8372 (p) REVERT: BS 117 TYR cc_start: 0.8258 (t80) cc_final: 0.7510 (t80) REVERT: BU 9 SER cc_start: 0.8288 (m) cc_final: 0.8047 (m) REVERT: BU 12 LYS cc_start: 0.8958 (mttt) cc_final: 0.8673 (mtmt) REVERT: BU 73 THR cc_start: 0.8396 (m) cc_final: 0.8126 (t) REVERT: BU 79 GLN cc_start: 0.8479 (mt0) cc_final: 0.8266 (mt0) REVERT: BV 134 GLU cc_start: 0.7981 (tt0) cc_final: 0.7682 (tt0) REVERT: BW 39 GLU cc_start: 0.8971 (mm-30) cc_final: 0.8486 (mp0) REVERT: BW 41 ASN cc_start: 0.7118 (t0) cc_final: 0.6911 (t0) REVERT: BX 134 GLU cc_start: 0.7880 (tt0) cc_final: 0.7442 (tt0) REVERT: BY 107 GLN cc_start: 0.8319 (mt0) cc_final: 0.7941 (mt0) REVERT: BY 115 TYR cc_start: 0.7130 (m-80) cc_final: 0.6817 (m-80) REVERT: BZ 107 GLN cc_start: 0.7831 (tp-100) cc_final: 0.7155 (tp-100) REVERT: B0 98 GLU cc_start: 0.7389 (tp30) cc_final: 0.6932 (tm-30) REVERT: B1 12 LYS cc_start: 0.8772 (mtmm) cc_final: 0.8563 (mttp) REVERT: B1 66 CYS cc_start: 0.8958 (p) cc_final: 0.8699 (p) REVERT: B1 134 GLU cc_start: 0.7875 (tt0) cc_final: 0.7649 (tt0) REVERT: B2 137 ARG cc_start: 0.5775 (tpt170) cc_final: 0.5306 (tpp-160) REVERT: B3 95 MET cc_start: 0.7615 (ttp) cc_final: 0.7415 (ttm) REVERT: B3 134 GLU cc_start: 0.7779 (tt0) cc_final: 0.7333 (tt0) REVERT: B3 146 PRO cc_start: 0.9045 (Cg_exo) cc_final: 0.8790 (Cg_endo) REVERT: B4 134 GLU cc_start: 0.6741 (pt0) cc_final: 0.6470 (pt0) REVERT: B5 107 GLN cc_start: 0.7732 (tp-100) cc_final: 0.7239 (tp-100) REVERT: B6 134 GLU cc_start: 0.7632 (tt0) cc_final: 0.7216 (tt0) outliers start: 2 outliers final: 1 residues processed: 3966 average time/residue: 1.1395 time to fit residues: 8003.2615 Evaluate side-chains 3478 residues out of total 15840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 3477 time to evaluate : 12.148 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1848 random chunks: chunk 1654 optimal weight: 3.9990 chunk 1089 optimal weight: 1.9990 chunk 1755 optimal weight: 0.9990 chunk 1071 optimal weight: 1.9990 chunk 832 optimal weight: 9.9990 chunk 1220 optimal weight: 4.9990 chunk 1841 optimal weight: 5.9990 chunk 1694 optimal weight: 20.0000 chunk 1466 optimal weight: 6.9990 chunk 152 optimal weight: 10.0000 chunk 1132 optimal weight: 5.9990 overall best weight: 2.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: J 41 ASN R 41 ASN R 107 GLN ** 0 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 71 GLN 7 79 GLN c 71 GLN f 107 GLN ** i 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 130 HIS ** o 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 71 GLN ** x 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AG 71 GLN ** AH 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AJ 41 ASN ** AM 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 107 GLN ** AZ 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A4 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A5 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BB 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BK 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BK 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BT 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BY 71 GLN ** BZ 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B4 71 GLN ** B5 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8182 moved from start: 0.6238 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.046 147840 Z= 0.246 Angle : 0.625 10.056 202092 Z= 0.325 Chirality : 0.046 0.201 25344 Planarity : 0.005 0.063 24948 Dihedral : 5.889 29.376 20196 Min Nonbonded Distance : 2.026 Molprobity Statistics. All-atom Clashscore : 8.34 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.41 % Favored : 95.59 % Rotamer: Outliers : 0.03 % Allowed : 0.39 % Favored : 99.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 16.67 % 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: -0.49 (0.06), residues: 19140 helix: -3.31 (0.11), residues: 1452 sheet: -0.67 (0.06), residues: 6292 loop : 0.48 (0.06), residues: 11396 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.043 0.003 TRPB1 5 HIS 0.006 0.001 HISAP 130 PHE 0.019 0.002 PHE k 144 TYR 0.028 0.002 TYR S 117 ARG 0.014 0.001 ARGBW 40 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 38280 Ramachandran restraints generated. 19140 Oldfield, 0 Emsley, 19140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 38280 Ramachandran restraints generated. 19140 Oldfield, 0 Emsley, 19140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3931 residues out of total 15840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 3927 time to evaluate : 12.156 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 65 SER cc_start: 0.8587 (m) cc_final: 0.8084 (p) REVERT: B 5 TRP cc_start: 0.8907 (m-10) cc_final: 0.8440 (m-90) REVERT: B 12 LYS cc_start: 0.9233 (mmtm) cc_final: 0.8702 (mttp) REVERT: B 66 CYS cc_start: 0.8836 (p) cc_final: 0.8617 (p) REVERT: B 134 GLU cc_start: 0.8120 (tt0) cc_final: 0.7818 (tt0) REVERT: C 72 THR cc_start: 0.8239 (m) cc_final: 0.7630 (m) REVERT: C 107 GLN cc_start: 0.8351 (mt0) cc_final: 0.7766 (mt0) REVERT: C 117 TYR cc_start: 0.7759 (t80) cc_final: 0.7197 (t80) REVERT: D 8 TYR cc_start: 0.8551 (m-80) cc_final: 0.8099 (m-80) REVERT: D 107 GLN cc_start: 0.8089 (tp40) cc_final: 0.7486 (tp-100) REVERT: F 115 TYR cc_start: 0.7350 (m-80) cc_final: 0.7104 (m-80) REVERT: F 142 ASP cc_start: 0.7808 (p0) cc_final: 0.7599 (p0) REVERT: G 12 LYS cc_start: 0.9068 (mttt) cc_final: 0.8775 (mtmm) REVERT: G 39 GLU cc_start: 0.8907 (mm-30) cc_final: 0.8429 (mp0) REVERT: G 44 LEU cc_start: 0.7160 (mp) cc_final: 0.6809 (mp) REVERT: H 23 LYS cc_start: 0.8712 (mttm) cc_final: 0.8452 (mtpp) REVERT: H 98 GLU cc_start: 0.7035 (tm-30) cc_final: 0.6631 (tm-30) REVERT: I 8 TYR cc_start: 0.8707 (m-80) cc_final: 0.8128 (m-80) REVERT: I 35 GLU cc_start: 0.7953 (pt0) cc_final: 0.7639 (tt0) REVERT: I 117 TYR cc_start: 0.7842 (t80) cc_final: 0.7326 (t80) REVERT: J 107 GLN cc_start: 0.7429 (tp-100) cc_final: 0.7057 (tp-100) REVERT: J 137 ARG cc_start: 0.8567 (ttp-110) cc_final: 0.7810 (tpt170) REVERT: K 9 SER cc_start: 0.8075 (m) cc_final: 0.7107 (m) REVERT: K 137 ARG cc_start: 0.8361 (ttm-80) cc_final: 0.7868 (tpt170) REVERT: L 12 LYS cc_start: 0.8991 (mtmt) cc_final: 0.8600 (mttp) REVERT: L 82 LEU cc_start: 0.8551 (mt) cc_final: 0.7957 (tt) REVERT: L 134 GLU cc_start: 0.7921 (tt0) cc_final: 0.7252 (tt0) REVERT: M 12 LYS cc_start: 0.9055 (mttt) cc_final: 0.8685 (mtpt) REVERT: M 126 ASP cc_start: 0.8917 (m-30) cc_final: 0.8532 (m-30) REVERT: N 66 CYS cc_start: 0.8788 (p) cc_final: 0.8485 (p) REVERT: N 134 GLU cc_start: 0.8114 (tt0) cc_final: 0.7640 (tt0) REVERT: O 39 GLU cc_start: 0.8081 (tp30) cc_final: 0.7827 (tp30) REVERT: O 106 GLU cc_start: 0.8742 (tp30) cc_final: 0.8420 (tp30) REVERT: P 107 GLN cc_start: 0.7476 (tp-100) cc_final: 0.6896 (tp-100) REVERT: Q 137 ARG cc_start: 0.8473 (ttm-80) cc_final: 0.8040 (tpt170) REVERT: R 12 LYS cc_start: 0.9006 (mtmt) cc_final: 0.8655 (mttp) REVERT: R 52 TRP cc_start: 0.7745 (t60) cc_final: 0.7469 (t60) REVERT: R 82 LEU cc_start: 0.8606 (mt) cc_final: 0.7899 (tt) REVERT: R 95 MET cc_start: 0.7855 (tmm) cc_final: 0.7492 (tmm) REVERT: R 134 GLU cc_start: 0.7992 (tt0) cc_final: 0.7192 (tt0) REVERT: S 65 SER cc_start: 0.8808 (m) cc_final: 0.8422 (p) REVERT: S 137 ARG cc_start: 0.8791 (ttp-110) cc_final: 0.7887 (ttm170) REVERT: T 12 LYS cc_start: 0.8844 (mtmm) cc_final: 0.8567 (mmtm) REVERT: T 134 GLU cc_start: 0.7946 (tt0) cc_final: 0.7491 (tt0) REVERT: U 12 LYS cc_start: 0.9011 (mttt) cc_final: 0.8548 (mttp) REVERT: U 39 GLU cc_start: 0.8183 (tp30) cc_final: 0.7876 (tp30) REVERT: U 117 TYR cc_start: 0.7913 (t80) cc_final: 0.7514 (t80) REVERT: U 132 GLU cc_start: 0.8093 (mt-10) cc_final: 0.7504 (mt-10) REVERT: V 107 GLN cc_start: 0.7538 (tp-100) cc_final: 0.7250 (tp-100) REVERT: V 134 GLU cc_start: 0.8169 (tt0) cc_final: 0.7956 (tt0) REVERT: V 137 ARG cc_start: 0.8507 (ttp-110) cc_final: 0.7813 (tpt170) REVERT: W 9 SER cc_start: 0.8204 (m) cc_final: 0.7813 (m) REVERT: W 12 LYS cc_start: 0.8787 (mtmt) cc_final: 0.8531 (mttp) REVERT: W 137 ARG cc_start: 0.8486 (ttm-80) cc_final: 0.7987 (tpt170) REVERT: X 21 GLU cc_start: 0.8289 (tm-30) cc_final: 0.8049 (tm-30) REVERT: X 82 LEU cc_start: 0.8637 (mt) cc_final: 0.7973 (tt) REVERT: X 95 MET cc_start: 0.7125 (ttt) cc_final: 0.6882 (ttp) REVERT: X 104 THR cc_start: 0.7786 (m) cc_final: 0.7459 (p) REVERT: X 107 GLN cc_start: 0.7721 (mt0) cc_final: 0.7241 (mt0) REVERT: X 134 GLU cc_start: 0.7452 (tt0) cc_final: 0.6953 (tt0) REVERT: Y 39 GLU cc_start: 0.8753 (mp0) cc_final: 0.8516 (mp0) REVERT: Z 134 GLU cc_start: 0.7909 (tt0) cc_final: 0.7566 (tt0) REVERT: 0 12 LYS cc_start: 0.8638 (mtmt) cc_final: 0.8260 (mttp) REVERT: 0 95 MET cc_start: 0.8068 (ttt) cc_final: 0.7691 (ttp) REVERT: 1 107 GLN cc_start: 0.7687 (tp-100) cc_final: 0.7126 (tp-100) REVERT: 1 137 ARG cc_start: 0.8428 (ttp-110) cc_final: 0.7905 (tpt170) REVERT: 2 134 GLU cc_start: 0.7458 (tt0) cc_final: 0.6579 (pt0) REVERT: 3 21 GLU cc_start: 0.8151 (tm-30) cc_final: 0.7938 (tm-30) REVERT: 3 52 TRP cc_start: 0.7801 (t60) cc_final: 0.7415 (t60) REVERT: 3 134 GLU cc_start: 0.7651 (tt0) cc_final: 0.7338 (tt0) REVERT: 5 134 GLU cc_start: 0.8059 (tt0) cc_final: 0.7676 (tt0) REVERT: 6 8 TYR cc_start: 0.8656 (m-80) cc_final: 0.8238 (m-80) REVERT: 6 39 GLU cc_start: 0.8031 (tp30) cc_final: 0.7665 (tp30) REVERT: 6 95 MET cc_start: 0.8250 (ttt) cc_final: 0.7934 (ttp) REVERT: 6 117 TYR cc_start: 0.7981 (t80) cc_final: 0.7557 (t80) REVERT: 7 107 GLN cc_start: 0.7556 (tp-100) cc_final: 0.7105 (tp-100) REVERT: 8 137 ARG cc_start: 0.8427 (ttm-80) cc_final: 0.7988 (tpt170) REVERT: 9 35 GLU cc_start: 0.8326 (tt0) cc_final: 0.7790 (tm-30) REVERT: 9 82 LEU cc_start: 0.8686 (mt) cc_final: 0.7966 (tt) REVERT: 9 104 THR cc_start: 0.7450 (p) cc_final: 0.7138 (p) REVERT: 9 134 GLU cc_start: 0.7770 (tt0) cc_final: 0.7544 (tt0) REVERT: b 5 TRP cc_start: 0.8403 (m-90) cc_final: 0.7905 (m-90) REVERT: b 98 GLU cc_start: 0.7214 (tm-30) cc_final: 0.6666 (tm-30) REVERT: b 134 GLU cc_start: 0.8024 (tt0) cc_final: 0.7519 (tt0) REVERT: c 95 MET cc_start: 0.8142 (ttt) cc_final: 0.7821 (ttp) REVERT: d 134 GLU cc_start: 0.7926 (tt0) cc_final: 0.7592 (tt0) REVERT: d 137 ARG cc_start: 0.8572 (ttp-110) cc_final: 0.7652 (tpt170) REVERT: e 9 SER cc_start: 0.8084 (m) cc_final: 0.7786 (m) REVERT: e 117 TYR cc_start: 0.7865 (t80) cc_final: 0.7454 (t80) REVERT: f 82 LEU cc_start: 0.8585 (mt) cc_final: 0.8161 (tt) REVERT: f 95 MET cc_start: 0.7689 (tmm) cc_final: 0.7399 (tmm) REVERT: g 126 ASP cc_start: 0.8902 (m-30) cc_final: 0.8461 (m-30) REVERT: h 134 GLU cc_start: 0.8054 (tt0) cc_final: 0.7617 (tt0) REVERT: i 12 LYS cc_start: 0.9173 (mttt) cc_final: 0.8703 (mttm) REVERT: i 95 MET cc_start: 0.8087 (ttt) cc_final: 0.7736 (ttp) REVERT: j 107 GLN cc_start: 0.7857 (tp-100) cc_final: 0.7233 (tp-100) REVERT: k 12 LYS cc_start: 0.8745 (mtpt) cc_final: 0.8515 (mtmt) REVERT: l 82 LEU cc_start: 0.8698 (mt) cc_final: 0.8059 (tt) REVERT: l 115 TYR cc_start: 0.7343 (m-80) cc_final: 0.7087 (m-80) REVERT: m 34 ASN cc_start: 0.8562 (m110) cc_final: 0.8266 (p0) REVERT: m 117 TYR cc_start: 0.8064 (t80) cc_final: 0.7806 (t80) REVERT: n 66 CYS cc_start: 0.8917 (p) cc_final: 0.8562 (p) REVERT: n 134 GLU cc_start: 0.8029 (tt0) cc_final: 0.7624 (tt0) REVERT: o 95 MET cc_start: 0.8124 (ttt) cc_final: 0.7881 (ttp) REVERT: o 107 GLN cc_start: 0.8354 (mt0) cc_final: 0.8029 (mt0) REVERT: p 107 GLN cc_start: 0.7947 (mm-40) cc_final: 0.7350 (mm-40) REVERT: q 12 LYS cc_start: 0.8870 (mttt) cc_final: 0.8500 (mttp) REVERT: q 136 VAL cc_start: 0.8671 (t) cc_final: 0.8451 (t) REVERT: r 82 LEU cc_start: 0.8668 (mt) cc_final: 0.8008 (tt) REVERT: s 23 LYS cc_start: 0.8932 (mmtp) cc_final: 0.8687 (mmtp) REVERT: s 65 SER cc_start: 0.8740 (m) cc_final: 0.8341 (p) REVERT: t 134 GLU cc_start: 0.7974 (tt0) cc_final: 0.7692 (tt0) REVERT: u 8 TYR cc_start: 0.8633 (m-80) cc_final: 0.8339 (m-80) REVERT: u 12 LYS cc_start: 0.8484 (mtmm) cc_final: 0.7919 (mttp) REVERT: u 107 GLN cc_start: 0.8566 (mt0) cc_final: 0.8181 (mt0) REVERT: u 117 TYR cc_start: 0.7918 (t80) cc_final: 0.7523 (t80) REVERT: u 132 GLU cc_start: 0.8179 (mm-30) cc_final: 0.7977 (mm-30) REVERT: v 35 GLU cc_start: 0.8366 (tm-30) cc_final: 0.7830 (tm-30) REVERT: v 107 GLN cc_start: 0.7480 (tp40) cc_final: 0.6939 (tp-100) REVERT: w 12 LYS cc_start: 0.8701 (mtpt) cc_final: 0.8488 (mtmt) REVERT: x 82 LEU cc_start: 0.8541 (mt) cc_final: 0.7912 (tt) REVERT: x 95 MET cc_start: 0.7892 (tmm) cc_final: 0.7435 (tmm) REVERT: z 5 TRP cc_start: 0.8803 (m-10) cc_final: 0.8088 (m-90) REVERT: z 66 CYS cc_start: 0.9043 (p) cc_final: 0.8742 (p) REVERT: AA 132 GLU cc_start: 0.7885 (mt-10) cc_final: 0.7478 (mt-10) REVERT: AB 107 GLN cc_start: 0.8033 (tp40) cc_final: 0.7802 (tp40) REVERT: AC 9 SER cc_start: 0.8341 (m) cc_final: 0.8123 (m) REVERT: AC 12 LYS cc_start: 0.8785 (mtmt) cc_final: 0.8326 (mtpt) REVERT: AC 132 GLU cc_start: 0.8408 (mm-30) cc_final: 0.8023 (mm-30) REVERT: AD 142 ASP cc_start: 0.8051 (p0) cc_final: 0.7794 (p0) REVERT: AF 5 TRP cc_start: 0.8690 (m-10) cc_final: 0.7763 (m-90) REVERT: AF 66 CYS cc_start: 0.9032 (p) cc_final: 0.8638 (p) REVERT: AF 134 GLU cc_start: 0.8156 (tt0) cc_final: 0.7894 (tt0) REVERT: AG 107 GLN cc_start: 0.8511 (mt0) cc_final: 0.8070 (mt0) REVERT: AG 117 TYR cc_start: 0.8202 (t80) cc_final: 0.7313 (t80) REVERT: AH 35 GLU cc_start: 0.8341 (tm-30) cc_final: 0.7965 (tm-30) REVERT: AH 107 GLN cc_start: 0.8126 (tp40) cc_final: 0.7496 (tp-100) REVERT: AJ 134 GLU cc_start: 0.8022 (tt0) cc_final: 0.7547 (tt0) REVERT: AM 12 LYS cc_start: 0.9022 (mttt) cc_final: 0.8782 (mttp) REVERT: AM 117 TYR cc_start: 0.8040 (t80) cc_final: 0.7368 (t80) REVERT: AN 40 ARG cc_start: 0.8291 (mmm160) cc_final: 0.7779 (ttm110) REVERT: AN 107 GLN cc_start: 0.7361 (tp-100) cc_final: 0.6602 (tp-100) REVERT: AO 65 SER cc_start: 0.8675 (m) cc_final: 0.8332 (p) REVERT: AO 106 GLU cc_start: 0.8479 (tm-30) cc_final: 0.7938 (tm-30) REVERT: AO 117 TYR cc_start: 0.7743 (t80) cc_final: 0.7268 (t80) REVERT: AP 95 MET cc_start: 0.7686 (tpp) cc_final: 0.7459 (tmm) REVERT: AP 134 GLU cc_start: 0.8053 (tt0) cc_final: 0.7577 (tt0) REVERT: AP 142 ASP cc_start: 0.8050 (p0) cc_final: 0.7758 (p0) REVERT: AR 134 GLU cc_start: 0.7930 (tt0) cc_final: 0.7529 (tt0) REVERT: AS 12 LYS cc_start: 0.8798 (mptt) cc_final: 0.8501 (mmtm) REVERT: AS 117 TYR cc_start: 0.7821 (t80) cc_final: 0.7480 (t80) REVERT: AT 107 GLN cc_start: 0.7993 (tp40) cc_final: 0.7616 (tp-100) REVERT: AU 8 TYR cc_start: 0.9082 (m-80) cc_final: 0.8578 (m-80) REVERT: AU 9 SER cc_start: 0.8257 (m) cc_final: 0.7974 (m) REVERT: AU 23 LYS cc_start: 0.8921 (mtpt) cc_final: 0.8581 (mtpp) REVERT: AU 117 TYR cc_start: 0.8000 (t80) cc_final: 0.7246 (t80) REVERT: AV 41 ASN cc_start: 0.7525 (m-40) cc_final: 0.7258 (m-40) REVERT: AV 65 SER cc_start: 0.9046 (m) cc_final: 0.8786 (p) REVERT: AV 134 GLU cc_start: 0.7702 (tt0) cc_final: 0.6919 (tt0) REVERT: AW 65 SER cc_start: 0.8771 (m) cc_final: 0.8358 (p) REVERT: AX 66 CYS cc_start: 0.9102 (p) cc_final: 0.8846 (p) REVERT: AX 134 GLU cc_start: 0.7788 (tt0) cc_final: 0.7167 (tt0) REVERT: AY 8 TYR cc_start: 0.8785 (m-80) cc_final: 0.8409 (m-80) REVERT: AY 12 LYS cc_start: 0.8645 (mtmt) cc_final: 0.8127 (mppt) REVERT: AY 107 GLN cc_start: 0.8211 (mt0) cc_final: 0.7884 (mt0) REVERT: AY 132 GLU cc_start: 0.8348 (mm-30) cc_final: 0.7862 (mm-30) REVERT: AZ 107 GLN cc_start: 0.7452 (tp-100) cc_final: 0.6708 (tp-100) REVERT: AZ 134 GLU cc_start: 0.7785 (tt0) cc_final: 0.7198 (tt0) REVERT: A0 9 SER cc_start: 0.8439 (m) cc_final: 0.8222 (m) REVERT: A0 12 LYS cc_start: 0.8721 (mtmt) cc_final: 0.8213 (mtmt) REVERT: A0 106 GLU cc_start: 0.8822 (tm-30) cc_final: 0.8411 (tm-30) REVERT: A0 132 GLU cc_start: 0.8353 (mm-30) cc_final: 0.8060 (mm-30) REVERT: A1 3 LYS cc_start: 0.9214 (mttt) cc_final: 0.9001 (mttm) REVERT: A1 126 ASP cc_start: 0.7901 (m-30) cc_final: 0.7613 (m-30) REVERT: A1 142 ASP cc_start: 0.7955 (p0) cc_final: 0.7718 (p0) REVERT: A3 5 TRP cc_start: 0.8675 (m-10) cc_final: 0.8306 (m-90) REVERT: A3 98 GLU cc_start: 0.6890 (tm-30) cc_final: 0.6686 (tm-30) REVERT: A3 107 GLN cc_start: 0.8237 (mt0) cc_final: 0.8023 (mt0) REVERT: A3 134 GLU cc_start: 0.8049 (tt0) cc_final: 0.7769 (tt0) REVERT: A4 12 LYS cc_start: 0.8974 (mppt) cc_final: 0.8286 (mmtm) REVERT: A4 95 MET cc_start: 0.8055 (ttt) cc_final: 0.7655 (ttp) REVERT: A4 132 GLU cc_start: 0.8393 (mm-30) cc_final: 0.8060 (mm-30) REVERT: A5 107 GLN cc_start: 0.7521 (tp40) cc_final: 0.6980 (tp-100) REVERT: A6 35 GLU cc_start: 0.8111 (mt-10) cc_final: 0.7662 (tt0) REVERT: A6 132 GLU cc_start: 0.8427 (mm-30) cc_final: 0.8077 (mm-30) REVERT: A7 98 GLU cc_start: 0.8274 (mm-30) cc_final: 0.8017 (tp30) REVERT: A8 12 LYS cc_start: 0.8958 (mtmm) cc_final: 0.8727 (ptpp) REVERT: A8 39 GLU cc_start: 0.8732 (mp0) cc_final: 0.8395 (mp0) REVERT: BA 12 LYS cc_start: 0.8676 (mtmt) cc_final: 0.7834 (mttp) REVERT: BA 39 GLU cc_start: 0.8225 (mm-30) cc_final: 0.8022 (mm-30) REVERT: BA 95 MET cc_start: 0.7907 (ttt) cc_final: 0.7649 (ttm) REVERT: BA 132 GLU cc_start: 0.8201 (mm-30) cc_final: 0.7981 (mm-30) REVERT: BB 107 GLN cc_start: 0.7530 (tp40) cc_final: 0.7269 (tp-100) REVERT: BB 134 GLU cc_start: 0.7620 (tt0) cc_final: 0.7189 (tt0) REVERT: BC 65 SER cc_start: 0.8638 (m) cc_final: 0.8312 (p) REVERT: BD 50 LEU cc_start: 0.9253 (tp) cc_final: 0.9042 (tt) REVERT: BD 95 MET cc_start: 0.7725 (tpp) cc_final: 0.7168 (tpp) REVERT: BF 104 THR cc_start: 0.7922 (p) cc_final: 0.7670 (p) REVERT: BF 134 GLU cc_start: 0.7550 (tt0) cc_final: 0.7000 (tt0) REVERT: BG 8 TYR cc_start: 0.8535 (m-80) cc_final: 0.7941 (m-10) REVERT: BG 117 TYR cc_start: 0.8088 (t80) cc_final: 0.7598 (t80) REVERT: BH 40 ARG cc_start: 0.7999 (mmm160) cc_final: 0.7487 (ttm110) REVERT: BH 107 GLN cc_start: 0.7375 (tp40) cc_final: 0.7004 (tp-100) REVERT: BI 65 SER cc_start: 0.8648 (m) cc_final: 0.8347 (p) REVERT: BI 134 GLU cc_start: 0.7865 (tt0) cc_final: 0.7423 (tt0) REVERT: BJ 134 GLU cc_start: 0.7816 (tt0) cc_final: 0.7403 (tt0) REVERT: BL 134 GLU cc_start: 0.7748 (tt0) cc_final: 0.7300 (tt0) REVERT: BM 39 GLU cc_start: 0.8256 (tp30) cc_final: 0.7761 (tp30) REVERT: BM 115 TYR cc_start: 0.7221 (m-80) cc_final: 0.6985 (m-80) REVERT: BN 107 GLN cc_start: 0.7477 (tp40) cc_final: 0.7028 (tp-100) REVERT: BO 65 SER cc_start: 0.8617 (m) cc_final: 0.8259 (p) REVERT: BO 73 THR cc_start: 0.8360 (m) cc_final: 0.8116 (t) REVERT: BP 134 GLU cc_start: 0.7969 (tt0) cc_final: 0.7589 (tt0) REVERT: BR 134 GLU cc_start: 0.7680 (tt0) cc_final: 0.7178 (tt0) REVERT: BS 6 THR cc_start: 0.8920 (m) cc_final: 0.8584 (t) REVERT: BS 8 TYR cc_start: 0.8795 (m-80) cc_final: 0.8348 (m-80) REVERT: BS 117 TYR cc_start: 0.8217 (t80) cc_final: 0.7458 (t80) REVERT: BT 23 LYS cc_start: 0.9170 (mttt) cc_final: 0.8966 (mttt) REVERT: BU 9 SER cc_start: 0.8251 (m) cc_final: 0.7982 (m) REVERT: BU 12 LYS cc_start: 0.8950 (mttt) cc_final: 0.8634 (mtmt) REVERT: BU 141 ASP cc_start: 0.8900 (m-30) cc_final: 0.8629 (m-30) REVERT: BV 134 GLU cc_start: 0.7965 (tt0) cc_final: 0.7548 (tt0) REVERT: BW 39 GLU cc_start: 0.8949 (mm-30) cc_final: 0.8476 (mp0) REVERT: BX 134 GLU cc_start: 0.7908 (tt0) cc_final: 0.7469 (tt0) REVERT: BY 107 GLN cc_start: 0.8290 (mt0) cc_final: 0.7933 (mt0) REVERT: BY 115 TYR cc_start: 0.7075 (m-80) cc_final: 0.6716 (m-80) REVERT: BZ 107 GLN cc_start: 0.7792 (tp-100) cc_final: 0.7134 (tp-100) REVERT: B0 98 GLU cc_start: 0.7429 (tp30) cc_final: 0.6973 (tm-30) REVERT: B1 12 LYS cc_start: 0.8770 (mtmm) cc_final: 0.8556 (mttp) REVERT: B1 66 CYS cc_start: 0.8967 (p) cc_final: 0.8708 (p) REVERT: B1 134 GLU cc_start: 0.7856 (tt0) cc_final: 0.7534 (tt0) REVERT: B2 137 ARG cc_start: 0.5769 (tpt170) cc_final: 0.5290 (tpp-160) REVERT: B3 95 MET cc_start: 0.7566 (ttp) cc_final: 0.7361 (ttm) REVERT: B3 134 GLU cc_start: 0.7776 (tt0) cc_final: 0.7329 (tt0) REVERT: B4 134 GLU cc_start: 0.6662 (pt0) cc_final: 0.6421 (pt0) REVERT: B5 107 GLN cc_start: 0.7680 (tp-100) cc_final: 0.7167 (tp-100) REVERT: B6 134 GLU cc_start: 0.7545 (tt0) cc_final: 0.7094 (tt0) outliers start: 4 outliers final: 2 residues processed: 3927 average time/residue: 1.1735 time to fit residues: 8206.2997 Evaluate side-chains 3444 residues out of total 15840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 3442 time to evaluate : 12.330 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1848 random chunks: chunk 898 optimal weight: 10.0000 chunk 1164 optimal weight: 9.9990 chunk 1561 optimal weight: 0.0980 chunk 449 optimal weight: 10.0000 chunk 1351 optimal weight: 3.9990 chunk 216 optimal weight: 9.9990 chunk 407 optimal weight: 4.9990 chunk 1468 optimal weight: 6.9990 chunk 614 optimal weight: 9.9990 chunk 1507 optimal weight: 5.9990 chunk 185 optimal weight: 0.1980 overall best weight: 3.0586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 71 GLN I 71 GLN O 71 GLN ** 0 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 71 GLN ** 8 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 41 ASN ** i 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 135 HIS t 71 GLN ** x 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 107 GLN AQ 71 GLN ** AT 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AX 41 ASN ** AZ 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A5 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BB 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BH 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BJ 41 ASN ** BK 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BK 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BO 79 GLN BQ 71 GLN BW 130 HIS BY 71 GLN ** B5 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3620 r_free = 0.3620 target = 0.139609 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3366 r_free = 0.3366 target = 0.119923 restraints weight = 255855.432| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.3391 r_free = 0.3391 target = 0.121801 restraints weight = 201184.695| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 37)----------------| | r_work = 0.3410 r_free = 0.3410 target = 0.123199 restraints weight = 168214.353| |-----------------------------------------------------------------------------| r_work (final): 0.3402 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8196 moved from start: 0.6310 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.050 147840 Z= 0.262 Angle : 0.634 9.868 202092 Z= 0.330 Chirality : 0.046 0.207 25344 Planarity : 0.005 0.066 24948 Dihedral : 5.936 30.026 20196 Min Nonbonded Distance : 2.050 Molprobity Statistics. All-atom Clashscore : 8.51 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.94 % Favored : 95.06 % Rotamer: Outliers : 0.04 % Allowed : 0.36 % Favored : 99.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 16.67 % 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: -0.55 (0.06), residues: 19140 helix: -3.33 (0.11), residues: 1452 sheet: -0.71 (0.06), residues: 6248 loop : 0.43 (0.06), residues: 11440 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.041 0.003 TRPB1 5 HIS 0.010 0.002 HISB2 130 PHE 0.017 0.002 PHE k 144 TYR 0.032 0.002 TYR a 117 ARG 0.014 0.001 ARGBW 40 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 97094.45 seconds wall clock time: 1659 minutes 19.65 seconds (99559.65 seconds total)