Starting phenix.real_space_refine on Fri Feb 16 00:04:00 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/4uft_2867/02_2024/4uft_2867.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/4uft_2867/02_2024/4uft_2867.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/4uft_2867/02_2024/4uft_2867.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/4uft_2867/02_2024/4uft_2867.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/4uft_2867/02_2024/4uft_2867.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/4uft_2867/02_2024/4uft_2867.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 ------------------------------------------------------------------------------- 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= 0.044 sd= 0.705 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: 5 Type Number sf(0) Gaussians P 234 5.49 5 S 468 5.16 5 C 75387 2.51 5 N 20436 2.21 5 O 23322 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped None Time to flip residues: 0.24s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 119847 Number of models: 1 Model: "" Number of chains: 78 Chain: "A" Number of atoms: 2953 Number of conformers: 1 Conformer: "" Number of residues, atoms: 377, 2953 Classifications: {'peptide': 377} Modifications used: {'COO': 1} Link IDs: {'CIS': 2, 'PTRANS': 16, 'TRANS': 358} Chain breaks: 2 Chain: "C" Number of atoms: 120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 120 Classifications: {'RNA': 6} Modifications used: {'rna2p_pyr': 1, 'rna3p_pyr': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "D" Number of atoms: 2953 Number of conformers: 1 Conformer: "" Number of residues, atoms: 377, 2953 Classifications: {'peptide': 377} Modifications used: {'COO': 1} Link IDs: {'CIS': 2, 'PTRANS': 16, 'TRANS': 358} Chain breaks: 2 Chain: "E" Number of atoms: 120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 120 Classifications: {'RNA': 6} Modifications used: {'rna2p_pyr': 1, 'rna3p_pyr': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "F" Number of atoms: 2953 Number of conformers: 1 Conformer: "" Number of residues, atoms: 377, 2953 Classifications: {'peptide': 377} Modifications used: {'COO': 1} Link IDs: {'CIS': 2, 'PTRANS': 16, 'TRANS': 358} Chain breaks: 2 Chain: "G" Number of atoms: 120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 120 Classifications: {'RNA': 6} Modifications used: {'rna2p_pyr': 1, 'rna3p_pyr': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "H" Number of atoms: 2953 Number of conformers: 1 Conformer: "" Number of residues, atoms: 377, 2953 Classifications: {'peptide': 377} Modifications used: {'COO': 1} Link IDs: {'CIS': 2, 'PTRANS': 16, 'TRANS': 358} Chain breaks: 2 Chain: "I" Number of atoms: 120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 120 Classifications: {'RNA': 6} Modifications used: {'rna2p_pyr': 1, 'rna3p_pyr': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "J" Number of atoms: 2953 Number of conformers: 1 Conformer: "" Number of residues, atoms: 377, 2953 Classifications: {'peptide': 377} Modifications used: {'COO': 1} Link IDs: {'CIS': 2, 'PTRANS': 16, 'TRANS': 358} Chain breaks: 2 Chain: "K" Number of atoms: 120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 120 Classifications: {'RNA': 6} Modifications used: {'rna2p_pyr': 1, 'rna3p_pyr': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "L" Number of atoms: 2953 Number of conformers: 1 Conformer: "" Number of residues, atoms: 377, 2953 Classifications: {'peptide': 377} Modifications used: {'COO': 1} Link IDs: {'CIS': 2, 'PTRANS': 16, 'TRANS': 358} Chain breaks: 2 Chain: "M" Number of atoms: 120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 120 Classifications: {'RNA': 6} Modifications used: {'rna2p_pyr': 1, 'rna3p_pyr': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "N" Number of atoms: 2953 Number of conformers: 1 Conformer: "" Number of residues, atoms: 377, 2953 Classifications: {'peptide': 377} Modifications used: {'COO': 1} Link IDs: {'CIS': 2, 'PTRANS': 16, 'TRANS': 358} Chain breaks: 2 Chain: "O" Number of atoms: 120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 120 Classifications: {'RNA': 6} Modifications used: {'rna2p_pyr': 1, 'rna3p_pyr': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "P" Number of atoms: 2953 Number of conformers: 1 Conformer: "" Number of residues, atoms: 377, 2953 Classifications: {'peptide': 377} Modifications used: {'COO': 1} Link IDs: {'CIS': 2, 'PTRANS': 16, 'TRANS': 358} Chain breaks: 2 Chain: "Q" Number of atoms: 120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 120 Classifications: {'RNA': 6} Modifications used: {'rna2p_pyr': 1, 'rna3p_pyr': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "S" Number of atoms: 2953 Number of conformers: 1 Conformer: "" Number of residues, atoms: 377, 2953 Classifications: {'peptide': 377} Modifications used: {'COO': 1} Link IDs: {'CIS': 2, 'PTRANS': 16, 'TRANS': 358} Chain breaks: 2 Chain: "T" Number of atoms: 120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 120 Classifications: {'RNA': 6} Modifications used: {'rna2p_pyr': 1, 'rna3p_pyr': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "U" Number of atoms: 2953 Number of conformers: 1 Conformer: "" Number of residues, atoms: 377, 2953 Classifications: {'peptide': 377} Modifications used: {'COO': 1} Link IDs: {'CIS': 2, 'PTRANS': 16, 'TRANS': 358} Chain breaks: 2 Chain: "V" Number of atoms: 120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 120 Classifications: {'RNA': 6} Modifications used: {'rna2p_pyr': 1, 'rna3p_pyr': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "W" Number of atoms: 2953 Number of conformers: 1 Conformer: "" Number of residues, atoms: 377, 2953 Classifications: {'peptide': 377} Modifications used: {'COO': 1} Link IDs: {'CIS': 2, 'PTRANS': 16, 'TRANS': 358} Chain breaks: 2 Chain: "X" Number of atoms: 120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 120 Classifications: {'RNA': 6} Modifications used: {'rna2p_pyr': 1, 'rna3p_pyr': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "Y" Number of atoms: 2953 Number of conformers: 1 Conformer: "" Number of residues, atoms: 377, 2953 Classifications: {'peptide': 377} Modifications used: {'COO': 1} Link IDs: {'CIS': 2, 'PTRANS': 16, 'TRANS': 358} Chain breaks: 2 Chain: "Z" Number of atoms: 120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 120 Classifications: {'RNA': 6} Modifications used: {'rna2p_pyr': 1, 'rna3p_pyr': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "0" Number of atoms: 2953 Number of conformers: 1 Conformer: "" Number of residues, atoms: 377, 2953 Classifications: {'peptide': 377} Modifications used: {'COO': 1} Link IDs: {'CIS': 2, 'PTRANS': 16, 'TRANS': 358} Chain breaks: 2 Chain: "1" Number of atoms: 120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 120 Classifications: {'RNA': 6} Modifications used: {'rna2p_pyr': 1, 'rna3p_pyr': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "2" Number of atoms: 2953 Number of conformers: 1 Conformer: "" Number of residues, atoms: 377, 2953 Classifications: {'peptide': 377} Modifications used: {'COO': 1} Link IDs: {'CIS': 2, 'PTRANS': 16, 'TRANS': 358} Chain breaks: 2 Chain: "3" Number of atoms: 120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 120 Classifications: {'RNA': 6} Modifications used: {'rna2p_pyr': 1, 'rna3p_pyr': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "4" Number of atoms: 2953 Number of conformers: 1 Conformer: "" Number of residues, atoms: 377, 2953 Classifications: {'peptide': 377} Modifications used: {'COO': 1} Link IDs: {'CIS': 2, 'PTRANS': 16, 'TRANS': 358} Chain breaks: 2 Chain: "5" Number of atoms: 120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 120 Classifications: {'RNA': 6} Modifications used: {'rna2p_pyr': 1, 'rna3p_pyr': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "6" Number of atoms: 2953 Number of conformers: 1 Conformer: "" Number of residues, atoms: 377, 2953 Classifications: {'peptide': 377} Modifications used: {'COO': 1} Link IDs: {'CIS': 2, 'PTRANS': 16, 'TRANS': 358} Chain breaks: 2 Chain: "7" Number of atoms: 120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 120 Classifications: {'RNA': 6} Modifications used: {'rna2p_pyr': 1, 'rna3p_pyr': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "8" Number of atoms: 2953 Number of conformers: 1 Conformer: "" Number of residues, atoms: 377, 2953 Classifications: {'peptide': 377} Modifications used: {'COO': 1} Link IDs: {'CIS': 2, 'PTRANS': 16, 'TRANS': 358} Chain breaks: 2 Chain: "9" Number of atoms: 120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 120 Classifications: {'RNA': 6} Modifications used: {'rna2p_pyr': 1, 'rna3p_pyr': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "a" Number of atoms: 2953 Number of conformers: 1 Conformer: "" Number of residues, atoms: 377, 2953 Classifications: {'peptide': 377} Modifications used: {'COO': 1} Link IDs: {'CIS': 2, 'PTRANS': 16, 'TRANS': 358} Chain breaks: 2 Chain: "b" Number of atoms: 120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 120 Classifications: {'RNA': 6} Modifications used: {'rna2p_pyr': 1, 'rna3p_pyr': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "c" Number of atoms: 2953 Number of conformers: 1 Conformer: "" Number of residues, atoms: 377, 2953 Classifications: {'peptide': 377} Modifications used: {'COO': 1} Link IDs: {'CIS': 2, 'PTRANS': 16, 'TRANS': 358} Chain breaks: 2 Chain: "d" Number of atoms: 120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 120 Classifications: {'RNA': 6} Modifications used: {'rna2p_pyr': 1, 'rna3p_pyr': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "B" Number of atoms: 2953 Number of conformers: 1 Conformer: "" Number of residues, atoms: 377, 2953 Classifications: {'peptide': 377} Modifications used: {'COO': 1} Link IDs: {'CIS': 2, 'PTRANS': 16, 'TRANS': 358} Chain breaks: 2 Chain: "R" Number of atoms: 120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 120 Classifications: {'RNA': 6} Modifications used: {'rna2p_pyr': 1, 'rna3p_pyr': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "e" Number of atoms: 2953 Number of conformers: 1 Conformer: "" Number of residues, atoms: 377, 2953 Classifications: {'peptide': 377} Modifications used: {'COO': 1} Link IDs: {'CIS': 2, 'PTRANS': 16, 'TRANS': 358} Chain breaks: 2 Chain: "f" Number of atoms: 120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 120 Classifications: {'RNA': 6} Modifications used: {'rna2p_pyr': 1, 'rna3p_pyr': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "g" Number of atoms: 2953 Number of conformers: 1 Conformer: "" Number of residues, atoms: 377, 2953 Classifications: {'peptide': 377} Modifications used: {'COO': 1} Link IDs: {'CIS': 2, 'PTRANS': 16, 'TRANS': 358} Chain breaks: 2 Chain: "h" Number of atoms: 120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 120 Classifications: {'RNA': 6} Modifications used: {'rna2p_pyr': 1, 'rna3p_pyr': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "i" Number of atoms: 2953 Number of conformers: 1 Conformer: "" Number of residues, atoms: 377, 2953 Classifications: {'peptide': 377} Modifications used: {'COO': 1} Link IDs: {'CIS': 2, 'PTRANS': 16, 'TRANS': 358} Chain breaks: 2 Chain: "j" Number of atoms: 120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 120 Classifications: {'RNA': 6} Modifications used: {'rna2p_pyr': 1, 'rna3p_pyr': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "k" Number of atoms: 2953 Number of conformers: 1 Conformer: "" Number of residues, atoms: 377, 2953 Classifications: {'peptide': 377} Modifications used: {'COO': 1} Link IDs: {'CIS': 2, 'PTRANS': 16, 'TRANS': 358} Chain breaks: 2 Chain: "l" Number of atoms: 120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 120 Classifications: {'RNA': 6} Modifications used: {'rna2p_pyr': 1, 'rna3p_pyr': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "m" Number of atoms: 2953 Number of conformers: 1 Conformer: "" Number of residues, atoms: 377, 2953 Classifications: {'peptide': 377} Modifications used: {'COO': 1} Link IDs: {'CIS': 2, 'PTRANS': 16, 'TRANS': 358} Chain breaks: 2 Chain: "n" Number of atoms: 120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 120 Classifications: {'RNA': 6} Modifications used: {'rna2p_pyr': 1, 'rna3p_pyr': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "o" Number of atoms: 2953 Number of conformers: 1 Conformer: "" Number of residues, atoms: 377, 2953 Classifications: {'peptide': 377} Modifications used: {'COO': 1} Link IDs: {'CIS': 2, 'PTRANS': 16, 'TRANS': 358} Chain breaks: 2 Chain: "p" Number of atoms: 120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 120 Classifications: {'RNA': 6} Modifications used: {'rna2p_pyr': 1, 'rna3p_pyr': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "q" Number of atoms: 2953 Number of conformers: 1 Conformer: "" Number of residues, atoms: 377, 2953 Classifications: {'peptide': 377} Modifications used: {'COO': 1} Link IDs: {'CIS': 2, 'PTRANS': 16, 'TRANS': 358} Chain breaks: 2 Chain: "r" Number of atoms: 120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 120 Classifications: {'RNA': 6} Modifications used: {'rna2p_pyr': 1, 'rna3p_pyr': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "s" Number of atoms: 2953 Number of conformers: 1 Conformer: "" Number of residues, atoms: 377, 2953 Classifications: {'peptide': 377} Modifications used: {'COO': 1} Link IDs: {'CIS': 2, 'PTRANS': 16, 'TRANS': 358} Chain breaks: 2 Chain: "t" Number of atoms: 120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 120 Classifications: {'RNA': 6} Modifications used: {'rna2p_pyr': 1, 'rna3p_pyr': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "u" Number of atoms: 2953 Number of conformers: 1 Conformer: "" Number of residues, atoms: 377, 2953 Classifications: {'peptide': 377} Modifications used: {'COO': 1} Link IDs: {'CIS': 2, 'PTRANS': 16, 'TRANS': 358} Chain breaks: 2 Chain: "v" Number of atoms: 120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 120 Classifications: {'RNA': 6} Modifications used: {'rna2p_pyr': 1, 'rna3p_pyr': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "w" Number of atoms: 2953 Number of conformers: 1 Conformer: "" Number of residues, atoms: 377, 2953 Classifications: {'peptide': 377} Modifications used: {'COO': 1} Link IDs: {'CIS': 2, 'PTRANS': 16, 'TRANS': 358} Chain breaks: 2 Chain: "x" Number of atoms: 120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 120 Classifications: {'RNA': 6} Modifications used: {'rna2p_pyr': 1, 'rna3p_pyr': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "y" Number of atoms: 2953 Number of conformers: 1 Conformer: "" Number of residues, atoms: 377, 2953 Classifications: {'peptide': 377} Modifications used: {'COO': 1} Link IDs: {'CIS': 2, 'PTRANS': 16, 'TRANS': 358} Chain breaks: 2 Chain: "z" Number of atoms: 120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 120 Classifications: {'RNA': 6} Modifications used: {'rna2p_pyr': 1, 'rna3p_pyr': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "AA" Number of atoms: 2953 Number of conformers: 1 Conformer: "" Number of residues, atoms: 377, 2953 Classifications: {'peptide': 377} Modifications used: {'COO': 1} Link IDs: {'CIS': 2, 'PTRANS': 16, 'TRANS': 358} Chain breaks: 2 Chain: "AB" Number of atoms: 120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 120 Classifications: {'RNA': 6} Modifications used: {'rna2p_pyr': 1, 'rna3p_pyr': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "AC" Number of atoms: 2953 Number of conformers: 1 Conformer: "" Number of residues, atoms: 377, 2953 Classifications: {'peptide': 377} Modifications used: {'COO': 1} Link IDs: {'CIS': 2, 'PTRANS': 16, 'TRANS': 358} Chain breaks: 2 Chain: "AD" Number of atoms: 120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 120 Classifications: {'RNA': 6} Modifications used: {'rna2p_pyr': 1, 'rna3p_pyr': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "AE" Number of atoms: 2953 Number of conformers: 1 Conformer: "" Number of residues, atoms: 377, 2953 Classifications: {'peptide': 377} Modifications used: {'COO': 1} Link IDs: {'CIS': 2, 'PTRANS': 16, 'TRANS': 358} Chain breaks: 2 Chain: "AF" Number of atoms: 120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 120 Classifications: {'RNA': 6} Modifications used: {'rna2p_pyr': 1, 'rna3p_pyr': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "AG" Number of atoms: 2953 Number of conformers: 1 Conformer: "" Number of residues, atoms: 377, 2953 Classifications: {'peptide': 377} Modifications used: {'COO': 1} Link IDs: {'CIS': 2, 'PTRANS': 16, 'TRANS': 358} Chain breaks: 2 Chain: "AH" Number of atoms: 120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 120 Classifications: {'RNA': 6} Modifications used: {'rna2p_pyr': 1, 'rna3p_pyr': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "AI" Number of atoms: 2953 Number of conformers: 1 Conformer: "" Number of residues, atoms: 377, 2953 Classifications: {'peptide': 377} Modifications used: {'COO': 1} Link IDs: {'CIS': 2, 'PTRANS': 16, 'TRANS': 358} Chain breaks: 2 Chain: "AJ" Number of atoms: 120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 120 Classifications: {'RNA': 6} Modifications used: {'rna2p_pyr': 1, 'rna3p_pyr': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "AK" Number of atoms: 2953 Number of conformers: 1 Conformer: "" Number of residues, atoms: 377, 2953 Classifications: {'peptide': 377} Modifications used: {'COO': 1} Link IDs: {'CIS': 2, 'PTRANS': 16, 'TRANS': 358} Chain breaks: 2 Chain: "AL" Number of atoms: 120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 120 Classifications: {'RNA': 6} Modifications used: {'rna2p_pyr': 1, 'rna3p_pyr': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "AM" Number of atoms: 2953 Number of conformers: 1 Conformer: "" Number of residues, atoms: 377, 2953 Classifications: {'peptide': 377} Modifications used: {'COO': 1} Link IDs: {'CIS': 2, 'PTRANS': 16, 'TRANS': 358} Chain breaks: 2 Chain: "AN" Number of atoms: 120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 120 Classifications: {'RNA': 6} Modifications used: {'rna2p_pyr': 1, 'rna3p_pyr': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Chain: "AO" Number of atoms: 2953 Number of conformers: 1 Conformer: "" Number of residues, atoms: 377, 2953 Classifications: {'peptide': 377} Modifications used: {'COO': 1} Link IDs: {'CIS': 2, 'PTRANS': 16, 'TRANS': 358} Chain breaks: 2 Chain: "AP" Number of atoms: 120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 120 Classifications: {'RNA': 6} Modifications used: {'rna2p_pyr': 1, 'rna3p_pyr': 5} Link IDs: {'rna2p': 1, 'rna3p': 4} Time building chain proxies: 43.32, per 1000 atoms: 0.36 Number of scatterers: 119847 At special positions: 0 Unit cell: (209.922, 209.922, 237.2, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 468 16.00 P 234 15.00 O 23322 8.00 N 20436 7.00 C 75387 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: 35.19 Conformation dependent library (CDL) restraints added in 14.5 seconds 28938 Ramachandran restraints generated. 14469 Oldfield, 0 Emsley, 14469 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 27066 Finding SS restraints... Secondary structure from input PDB file: 585 helices and 39 sheets defined 49.9% alpha, 2.1% beta 0 base pairs and 117 stacking pairs defined. Time for finding SS restraints: 24.08 Creating SS restraints... Processing helix chain 'B' and resid 2 through 11 Processing helix chain 'B' and resid 12 through 15 Processing helix chain 'B' and resid 47 through 60 removed outlier: 4.021A pdb=" N ASP B 53 " --> pdb=" O SER B 49 " (cutoff:3.500A) Processing helix chain 'B' and resid 65 through 78 Processing helix chain 'B' and resid 83 through 92 removed outlier: 3.594A pdb=" N GLN B 89 " --> pdb=" O GLY B 85 " (cutoff:3.500A) Processing helix chain 'B' and resid 162 through 180 removed outlier: 4.022A pdb=" N ILE B 170 " --> pdb=" O ILE B 166 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N GLN B 173 " --> pdb=" O THR B 169 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N VAL B 176 " --> pdb=" O ALA B 172 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N VAL B 178 " --> pdb=" O ILE B 174 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N ALA B 179 " --> pdb=" O TRP B 175 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LYS B 180 " --> pdb=" O VAL B 176 " (cutoff:3.500A) Processing helix chain 'B' and resid 192 through 198 removed outlier: 3.680A pdb=" N LYS B 198 " --> pdb=" O ARG B 194 " (cutoff:3.500A) Processing helix chain 'B' and resid 212 through 226 removed outlier: 3.603A pdb=" N VAL B 219 " --> pdb=" O TRP B 215 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ARG B 222 " --> pdb=" O VAL B 218 " (cutoff:3.500A) Processing helix chain 'B' and resid 227 through 242 removed outlier: 3.545A pdb=" N MET B 233 " --> pdb=" O LEU B 229 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ARG B 242 " --> pdb=" O LEU B 238 " (cutoff:3.500A) Processing helix chain 'B' and resid 248 through 259 removed outlier: 3.571A pdb=" N MET B 253 " --> pdb=" O ARG B 249 " (cutoff:3.500A) Processing helix chain 'B' and resid 266 through 277 removed outlier: 3.641A pdb=" N LEU B 271 " --> pdb=" O ALA B 267 " (cutoff:3.500A) removed outlier: 5.758A pdb=" N THR B 272 " --> pdb=" O SER B 268 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ILE B 273 " --> pdb=" O PHE B 269 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N LYS B 274 " --> pdb=" O ILE B 270 " (cutoff:3.500A) Processing helix chain 'B' and resid 286 through 307 removed outlier: 4.465A pdb=" N GLY B 291 " --> pdb=" O HIS B 287 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N GLU B 292 " --> pdb=" O GLU B 288 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N SER B 294 " --> pdb=" O ASP B 290 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N THR B 295 " --> pdb=" O GLY B 291 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N GLU B 297 " --> pdb=" O LEU B 293 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N SER B 298 " --> pdb=" O SER B 294 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N LEU B 302 " --> pdb=" O SER B 298 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N TYR B 303 " --> pdb=" O LEU B 299 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N GLN B 304 " --> pdb=" O MET B 300 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N MET B 306 " --> pdb=" O LEU B 302 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLY B 307 " --> pdb=" O TYR B 303 " (cutoff:3.500A) Processing helix chain 'B' and resid 317 through 321 removed outlier: 4.284A pdb=" N ILE B 320 " --> pdb=" O GLU B 317 " (cutoff:3.500A) Processing helix chain 'B' and resid 329 through 340 Processing helix chain 'B' and resid 358 through 373 removed outlier: 3.879A pdb=" N LEU B 364 " --> pdb=" O ALA B 360 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLN B 366 " --> pdb=" O PHE B 362 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N VAL B 369 " --> pdb=" O GLY B 365 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ARG B 370 " --> pdb=" O GLN B 366 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ALA B 373 " --> pdb=" O VAL B 369 " (cutoff:3.500A) Processing helix chain 'A' and resid 2 through 11 Processing helix chain 'A' and resid 12 through 15 Processing helix chain 'A' and resid 47 through 60 removed outlier: 4.021A pdb=" N ASP A 53 " --> pdb=" O SER A 49 " (cutoff:3.500A) Processing helix chain 'A' and resid 65 through 78 Processing helix chain 'A' and resid 83 through 92 removed outlier: 3.594A pdb=" N GLN A 89 " --> pdb=" O GLY A 85 " (cutoff:3.500A) Processing helix chain 'A' and resid 162 through 180 removed outlier: 4.022A pdb=" N ILE A 170 " --> pdb=" O ILE A 166 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N GLN A 173 " --> pdb=" O THR A 169 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N VAL A 176 " --> pdb=" O ALA A 172 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N VAL A 178 " --> pdb=" O ILE A 174 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N ALA A 179 " --> pdb=" O TRP A 175 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LYS A 180 " --> pdb=" O VAL A 176 " (cutoff:3.500A) Processing helix chain 'A' and resid 192 through 198 removed outlier: 3.681A pdb=" N LYS A 198 " --> pdb=" O ARG A 194 " (cutoff:3.500A) Processing helix chain 'A' and resid 212 through 226 removed outlier: 3.604A pdb=" N VAL A 219 " --> pdb=" O TRP A 215 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ARG A 222 " --> pdb=" O VAL A 218 " (cutoff:3.500A) Processing helix chain 'A' and resid 227 through 242 removed outlier: 3.546A pdb=" N MET A 233 " --> pdb=" O LEU A 229 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ARG A 242 " --> pdb=" O LEU A 238 " (cutoff:3.500A) Processing helix chain 'A' and resid 248 through 259 removed outlier: 3.571A pdb=" N MET A 253 " --> pdb=" O ARG A 249 " (cutoff:3.500A) Processing helix chain 'A' and resid 266 through 277 removed outlier: 3.642A pdb=" N LEU A 271 " --> pdb=" O ALA A 267 " (cutoff:3.500A) removed outlier: 5.758A pdb=" N THR A 272 " --> pdb=" O SER A 268 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ILE A 273 " --> pdb=" O PHE A 269 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N LYS A 274 " --> pdb=" O ILE A 270 " (cutoff:3.500A) Processing helix chain 'A' and resid 286 through 307 removed outlier: 4.465A pdb=" N GLY A 291 " --> pdb=" O HIS A 287 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N GLU A 292 " --> pdb=" O GLU A 288 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N SER A 294 " --> pdb=" O ASP A 290 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N THR A 295 " --> pdb=" O GLY A 291 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N GLU A 297 " --> pdb=" O LEU A 293 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N SER A 298 " --> pdb=" O SER A 294 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N LEU A 302 " --> pdb=" O SER A 298 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N TYR A 303 " --> pdb=" O LEU A 299 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N GLN A 304 " --> pdb=" O MET A 300 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N MET A 306 " --> pdb=" O LEU A 302 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLY A 307 " --> pdb=" O TYR A 303 " (cutoff:3.500A) Processing helix chain 'A' and resid 317 through 321 removed outlier: 4.284A pdb=" N ILE A 320 " --> pdb=" O GLU A 317 " (cutoff:3.500A) Processing helix chain 'A' and resid 329 through 340 Processing helix chain 'A' and resid 358 through 373 removed outlier: 3.879A pdb=" N LEU A 364 " --> pdb=" O ALA A 360 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N GLN A 366 " --> pdb=" O PHE A 362 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N VAL A 369 " --> pdb=" O GLY A 365 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ARG A 370 " --> pdb=" O GLN A 366 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ALA A 373 " --> pdb=" O VAL A 369 " (cutoff:3.500A) Processing helix chain 'D' and resid 2 through 11 Processing helix chain 'D' and resid 12 through 15 Processing helix chain 'D' and resid 47 through 60 removed outlier: 4.021A pdb=" N ASP D 53 " --> pdb=" O SER D 49 " (cutoff:3.500A) Processing helix chain 'D' and resid 65 through 78 Processing helix chain 'D' and resid 83 through 92 removed outlier: 3.594A pdb=" N GLN D 89 " --> pdb=" O GLY D 85 " (cutoff:3.500A) Processing helix chain 'D' and resid 162 through 180 removed outlier: 4.022A pdb=" N ILE D 170 " --> pdb=" O ILE D 166 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N GLN D 173 " --> pdb=" O THR D 169 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N VAL D 176 " --> pdb=" O ALA D 172 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N VAL D 178 " --> pdb=" O ILE D 174 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N ALA D 179 " --> pdb=" O TRP D 175 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LYS D 180 " --> pdb=" O VAL D 176 " (cutoff:3.500A) Processing helix chain 'D' and resid 192 through 198 removed outlier: 3.681A pdb=" N LYS D 198 " --> pdb=" O ARG D 194 " (cutoff:3.500A) Processing helix chain 'D' and resid 212 through 226 removed outlier: 3.603A pdb=" N VAL D 219 " --> pdb=" O TRP D 215 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ARG D 222 " --> pdb=" O VAL D 218 " (cutoff:3.500A) Processing helix chain 'D' and resid 227 through 242 removed outlier: 3.545A pdb=" N MET D 233 " --> pdb=" O LEU D 229 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ARG D 242 " --> pdb=" O LEU D 238 " (cutoff:3.500A) Processing helix chain 'D' and resid 248 through 259 removed outlier: 3.571A pdb=" N MET D 253 " --> pdb=" O ARG D 249 " (cutoff:3.500A) Processing helix chain 'D' and resid 266 through 277 removed outlier: 3.642A pdb=" N LEU D 271 " --> pdb=" O ALA D 267 " (cutoff:3.500A) removed outlier: 5.758A pdb=" N THR D 272 " --> pdb=" O SER D 268 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ILE D 273 " --> pdb=" O PHE D 269 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N LYS D 274 " --> pdb=" O ILE D 270 " (cutoff:3.500A) Processing helix chain 'D' and resid 286 through 307 removed outlier: 4.464A pdb=" N GLY D 291 " --> pdb=" O HIS D 287 " (cutoff:3.500A) removed outlier: 4.812A pdb=" N GLU D 292 " --> pdb=" O GLU D 288 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N SER D 294 " --> pdb=" O ASP D 290 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N THR D 295 " --> pdb=" O GLY D 291 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N GLU D 297 " --> pdb=" O LEU D 293 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N SER D 298 " --> pdb=" O SER D 294 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N LEU D 302 " --> pdb=" O SER D 298 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N TYR D 303 " --> pdb=" O LEU D 299 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLN D 304 " --> pdb=" O MET D 300 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N MET D 306 " --> pdb=" O LEU D 302 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLY D 307 " --> pdb=" O TYR D 303 " (cutoff:3.500A) Processing helix chain 'D' and resid 317 through 321 removed outlier: 4.284A pdb=" N ILE D 320 " --> pdb=" O GLU D 317 " (cutoff:3.500A) Processing helix chain 'D' and resid 329 through 340 Processing helix chain 'D' and resid 358 through 373 removed outlier: 3.879A pdb=" N LEU D 364 " --> pdb=" O ALA D 360 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLN D 366 " --> pdb=" O PHE D 362 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N VAL D 369 " --> pdb=" O GLY D 365 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ARG D 370 " --> pdb=" O GLN D 366 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ALA D 373 " --> pdb=" O VAL D 369 " (cutoff:3.500A) Processing helix chain 'F' and resid 2 through 11 Processing helix chain 'F' and resid 12 through 15 Processing helix chain 'F' and resid 47 through 60 removed outlier: 4.021A pdb=" N ASP F 53 " --> pdb=" O SER F 49 " (cutoff:3.500A) Processing helix chain 'F' and resid 65 through 78 Processing helix chain 'F' and resid 83 through 92 removed outlier: 3.594A pdb=" N GLN F 89 " --> pdb=" O GLY F 85 " (cutoff:3.500A) Processing helix chain 'F' and resid 162 through 180 removed outlier: 4.023A pdb=" N ILE F 170 " --> pdb=" O ILE F 166 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N GLN F 173 " --> pdb=" O THR F 169 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N VAL F 176 " --> pdb=" O ALA F 172 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N VAL F 178 " --> pdb=" O ILE F 174 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N ALA F 179 " --> pdb=" O TRP F 175 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N LYS F 180 " --> pdb=" O VAL F 176 " (cutoff:3.500A) Processing helix chain 'F' and resid 192 through 198 removed outlier: 3.680A pdb=" N LYS F 198 " --> pdb=" O ARG F 194 " (cutoff:3.500A) Processing helix chain 'F' and resid 212 through 226 removed outlier: 3.604A pdb=" N VAL F 219 " --> pdb=" O TRP F 215 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ARG F 222 " --> pdb=" O VAL F 218 " (cutoff:3.500A) Processing helix chain 'F' and resid 227 through 242 removed outlier: 3.545A pdb=" N MET F 233 " --> pdb=" O LEU F 229 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ARG F 242 " --> pdb=" O LEU F 238 " (cutoff:3.500A) Processing helix chain 'F' and resid 248 through 259 removed outlier: 3.571A pdb=" N MET F 253 " --> pdb=" O ARG F 249 " (cutoff:3.500A) Processing helix chain 'F' and resid 266 through 277 removed outlier: 3.641A pdb=" N LEU F 271 " --> pdb=" O ALA F 267 " (cutoff:3.500A) removed outlier: 5.758A pdb=" N THR F 272 " --> pdb=" O SER F 268 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ILE F 273 " --> pdb=" O PHE F 269 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N LYS F 274 " --> pdb=" O ILE F 270 " (cutoff:3.500A) Processing helix chain 'F' and resid 286 through 307 removed outlier: 4.465A pdb=" N GLY F 291 " --> pdb=" O HIS F 287 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N GLU F 292 " --> pdb=" O GLU F 288 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N SER F 294 " --> pdb=" O ASP F 290 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N THR F 295 " --> pdb=" O GLY F 291 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N GLU F 297 " --> pdb=" O LEU F 293 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N SER F 298 " --> pdb=" O SER F 294 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N LEU F 302 " --> pdb=" O SER F 298 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N TYR F 303 " --> pdb=" O LEU F 299 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N GLN F 304 " --> pdb=" O MET F 300 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N MET F 306 " --> pdb=" O LEU F 302 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLY F 307 " --> pdb=" O TYR F 303 " (cutoff:3.500A) Processing helix chain 'F' and resid 317 through 321 removed outlier: 4.285A pdb=" N ILE F 320 " --> pdb=" O GLU F 317 " (cutoff:3.500A) Processing helix chain 'F' and resid 329 through 340 Processing helix chain 'F' and resid 358 through 373 removed outlier: 3.879A pdb=" N LEU F 364 " --> pdb=" O ALA F 360 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLN F 366 " --> pdb=" O PHE F 362 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N VAL F 369 " --> pdb=" O GLY F 365 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ARG F 370 " --> pdb=" O GLN F 366 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N ALA F 373 " --> pdb=" O VAL F 369 " (cutoff:3.500A) Processing helix chain 'H' and resid 2 through 11 Processing helix chain 'H' and resid 12 through 15 Processing helix chain 'H' and resid 47 through 60 removed outlier: 4.021A pdb=" N ASP H 53 " --> pdb=" O SER H 49 " (cutoff:3.500A) Processing helix chain 'H' and resid 65 through 78 Processing helix chain 'H' and resid 83 through 92 removed outlier: 3.595A pdb=" N GLN H 89 " --> pdb=" O GLY H 85 " (cutoff:3.500A) Processing helix chain 'H' and resid 162 through 180 removed outlier: 4.022A pdb=" N ILE H 170 " --> pdb=" O ILE H 166 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N GLN H 173 " --> pdb=" O THR H 169 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N VAL H 176 " --> pdb=" O ALA H 172 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N VAL H 178 " --> pdb=" O ILE H 174 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N ALA H 179 " --> pdb=" O TRP H 175 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N LYS H 180 " --> pdb=" O VAL H 176 " (cutoff:3.500A) Processing helix chain 'H' and resid 192 through 198 removed outlier: 3.681A pdb=" N LYS H 198 " --> pdb=" O ARG H 194 " (cutoff:3.500A) Processing helix chain 'H' and resid 212 through 226 removed outlier: 3.604A pdb=" N VAL H 219 " --> pdb=" O TRP H 215 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ARG H 222 " --> pdb=" O VAL H 218 " (cutoff:3.500A) Processing helix chain 'H' and resid 227 through 242 removed outlier: 3.545A pdb=" N MET H 233 " --> pdb=" O LEU H 229 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ARG H 242 " --> pdb=" O LEU H 238 " (cutoff:3.500A) Processing helix chain 'H' and resid 248 through 259 removed outlier: 3.571A pdb=" N MET H 253 " --> pdb=" O ARG H 249 " (cutoff:3.500A) Processing helix chain 'H' and resid 266 through 277 removed outlier: 3.641A pdb=" N LEU H 271 " --> pdb=" O ALA H 267 " (cutoff:3.500A) removed outlier: 5.759A pdb=" N THR H 272 " --> pdb=" O SER H 268 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ILE H 273 " --> pdb=" O PHE H 269 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N LYS H 274 " --> pdb=" O ILE H 270 " (cutoff:3.500A) Processing helix chain 'H' and resid 286 through 307 removed outlier: 4.464A pdb=" N GLY H 291 " --> pdb=" O HIS H 287 " (cutoff:3.500A) removed outlier: 4.812A pdb=" N GLU H 292 " --> pdb=" O GLU H 288 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N SER H 294 " --> pdb=" O ASP H 290 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N THR H 295 " --> pdb=" O GLY H 291 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N GLU H 297 " --> pdb=" O LEU H 293 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N SER H 298 " --> pdb=" O SER H 294 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N LEU H 302 " --> pdb=" O SER H 298 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N TYR H 303 " --> pdb=" O LEU H 299 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLN H 304 " --> pdb=" O MET H 300 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N MET H 306 " --> pdb=" O LEU H 302 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLY H 307 " --> pdb=" O TYR H 303 " (cutoff:3.500A) Processing helix chain 'H' and resid 317 through 321 removed outlier: 4.284A pdb=" N ILE H 320 " --> pdb=" O GLU H 317 " (cutoff:3.500A) Processing helix chain 'H' and resid 329 through 340 Processing helix chain 'H' and resid 358 through 373 removed outlier: 3.879A pdb=" N LEU H 364 " --> pdb=" O ALA H 360 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLN H 366 " --> pdb=" O PHE H 362 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N VAL H 369 " --> pdb=" O GLY H 365 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ARG H 370 " --> pdb=" O GLN H 366 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N ALA H 373 " --> pdb=" O VAL H 369 " (cutoff:3.500A) Processing helix chain 'J' and resid 2 through 11 Processing helix chain 'J' and resid 12 through 15 Processing helix chain 'J' and resid 47 through 60 removed outlier: 4.021A pdb=" N ASP J 53 " --> pdb=" O SER J 49 " (cutoff:3.500A) Processing helix chain 'J' and resid 65 through 78 Processing helix chain 'J' and resid 83 through 92 removed outlier: 3.594A pdb=" N GLN J 89 " --> pdb=" O GLY J 85 " (cutoff:3.500A) Processing helix chain 'J' and resid 162 through 180 removed outlier: 4.023A pdb=" N ILE J 170 " --> pdb=" O ILE J 166 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N GLN J 173 " --> pdb=" O THR J 169 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N VAL J 176 " --> pdb=" O ALA J 172 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N VAL J 178 " --> pdb=" O ILE J 174 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N ALA J 179 " --> pdb=" O TRP J 175 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LYS J 180 " --> pdb=" O VAL J 176 " (cutoff:3.500A) Processing helix chain 'J' and resid 192 through 198 removed outlier: 3.680A pdb=" N LYS J 198 " --> pdb=" O ARG J 194 " (cutoff:3.500A) Processing helix chain 'J' and resid 212 through 226 removed outlier: 3.603A pdb=" N VAL J 219 " --> pdb=" O TRP J 215 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ARG J 222 " --> pdb=" O VAL J 218 " (cutoff:3.500A) Processing helix chain 'J' and resid 227 through 242 removed outlier: 3.546A pdb=" N MET J 233 " --> pdb=" O LEU J 229 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ARG J 242 " --> pdb=" O LEU J 238 " (cutoff:3.500A) Processing helix chain 'J' and resid 248 through 259 removed outlier: 3.571A pdb=" N MET J 253 " --> pdb=" O ARG J 249 " (cutoff:3.500A) Processing helix chain 'J' and resid 266 through 277 removed outlier: 3.641A pdb=" N LEU J 271 " --> pdb=" O ALA J 267 " (cutoff:3.500A) removed outlier: 5.758A pdb=" N THR J 272 " --> pdb=" O SER J 268 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ILE J 273 " --> pdb=" O PHE J 269 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N LYS J 274 " --> pdb=" O ILE J 270 " (cutoff:3.500A) Processing helix chain 'J' and resid 286 through 307 removed outlier: 4.464A pdb=" N GLY J 291 " --> pdb=" O HIS J 287 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N GLU J 292 " --> pdb=" O GLU J 288 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N SER J 294 " --> pdb=" O ASP J 290 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N THR J 295 " --> pdb=" O GLY J 291 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N GLU J 297 " --> pdb=" O LEU J 293 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N SER J 298 " --> pdb=" O SER J 294 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N LEU J 302 " --> pdb=" O SER J 298 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N TYR J 303 " --> pdb=" O LEU J 299 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLN J 304 " --> pdb=" O MET J 300 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N MET J 306 " --> pdb=" O LEU J 302 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLY J 307 " --> pdb=" O TYR J 303 " (cutoff:3.500A) Processing helix chain 'J' and resid 317 through 321 removed outlier: 4.284A pdb=" N ILE J 320 " --> pdb=" O GLU J 317 " (cutoff:3.500A) Processing helix chain 'J' and resid 329 through 340 Processing helix chain 'J' and resid 358 through 373 removed outlier: 3.880A pdb=" N LEU J 364 " --> pdb=" O ALA J 360 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLN J 366 " --> pdb=" O PHE J 362 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N VAL J 369 " --> pdb=" O GLY J 365 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ARG J 370 " --> pdb=" O GLN J 366 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ALA J 373 " --> pdb=" O VAL J 369 " (cutoff:3.500A) Processing helix chain 'L' and resid 2 through 11 Processing helix chain 'L' and resid 12 through 15 Processing helix chain 'L' and resid 47 through 60 removed outlier: 4.021A pdb=" N ASP L 53 " --> pdb=" O SER L 49 " (cutoff:3.500A) Processing helix chain 'L' and resid 65 through 78 Processing helix chain 'L' and resid 83 through 92 removed outlier: 3.594A pdb=" N GLN L 89 " --> pdb=" O GLY L 85 " (cutoff:3.500A) Processing helix chain 'L' and resid 162 through 180 removed outlier: 4.022A pdb=" N ILE L 170 " --> pdb=" O ILE L 166 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N GLN L 173 " --> pdb=" O THR L 169 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N VAL L 176 " --> pdb=" O ALA L 172 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N VAL L 178 " --> pdb=" O ILE L 174 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N ALA L 179 " --> pdb=" O TRP L 175 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LYS L 180 " --> pdb=" O VAL L 176 " (cutoff:3.500A) Processing helix chain 'L' and resid 192 through 198 removed outlier: 3.680A pdb=" N LYS L 198 " --> pdb=" O ARG L 194 " (cutoff:3.500A) Processing helix chain 'L' and resid 212 through 226 removed outlier: 3.604A pdb=" N VAL L 219 " --> pdb=" O TRP L 215 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ARG L 222 " --> pdb=" O VAL L 218 " (cutoff:3.500A) Processing helix chain 'L' and resid 227 through 242 removed outlier: 3.545A pdb=" N MET L 233 " --> pdb=" O LEU L 229 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ARG L 242 " --> pdb=" O LEU L 238 " (cutoff:3.500A) Processing helix chain 'L' and resid 248 through 259 removed outlier: 3.571A pdb=" N MET L 253 " --> pdb=" O ARG L 249 " (cutoff:3.500A) Processing helix chain 'L' and resid 266 through 277 removed outlier: 3.642A pdb=" N LEU L 271 " --> pdb=" O ALA L 267 " (cutoff:3.500A) removed outlier: 5.758A pdb=" N THR L 272 " --> pdb=" O SER L 268 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ILE L 273 " --> pdb=" O PHE L 269 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N LYS L 274 " --> pdb=" O ILE L 270 " (cutoff:3.500A) Processing helix chain 'L' and resid 286 through 307 removed outlier: 4.465A pdb=" N GLY L 291 " --> pdb=" O HIS L 287 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N GLU L 292 " --> pdb=" O GLU L 288 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N SER L 294 " --> pdb=" O ASP L 290 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N THR L 295 " --> pdb=" O GLY L 291 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N GLU L 297 " --> pdb=" O LEU L 293 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N SER L 298 " --> pdb=" O SER L 294 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N LEU L 302 " --> pdb=" O SER L 298 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N TYR L 303 " --> pdb=" O LEU L 299 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLN L 304 " --> pdb=" O MET L 300 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N MET L 306 " --> pdb=" O LEU L 302 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLY L 307 " --> pdb=" O TYR L 303 " (cutoff:3.500A) Processing helix chain 'L' and resid 317 through 321 removed outlier: 4.284A pdb=" N ILE L 320 " --> pdb=" O GLU L 317 " (cutoff:3.500A) Processing helix chain 'L' and resid 329 through 340 Processing helix chain 'L' and resid 358 through 373 removed outlier: 3.879A pdb=" N LEU L 364 " --> pdb=" O ALA L 360 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLN L 366 " --> pdb=" O PHE L 362 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N VAL L 369 " --> pdb=" O GLY L 365 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ARG L 370 " --> pdb=" O GLN L 366 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ALA L 373 " --> pdb=" O VAL L 369 " (cutoff:3.500A) Processing helix chain 'N' and resid 2 through 11 Processing helix chain 'N' and resid 12 through 15 Processing helix chain 'N' and resid 47 through 60 removed outlier: 4.021A pdb=" N ASP N 53 " --> pdb=" O SER N 49 " (cutoff:3.500A) Processing helix chain 'N' and resid 65 through 78 Processing helix chain 'N' and resid 83 through 92 removed outlier: 3.594A pdb=" N GLN N 89 " --> pdb=" O GLY N 85 " (cutoff:3.500A) Processing helix chain 'N' and resid 162 through 180 removed outlier: 4.022A pdb=" N ILE N 170 " --> pdb=" O ILE N 166 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N GLN N 173 " --> pdb=" O THR N 169 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N VAL N 176 " --> pdb=" O ALA N 172 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N VAL N 178 " --> pdb=" O ILE N 174 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N ALA N 179 " --> pdb=" O TRP N 175 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LYS N 180 " --> pdb=" O VAL N 176 " (cutoff:3.500A) Processing helix chain 'N' and resid 192 through 198 removed outlier: 3.680A pdb=" N LYS N 198 " --> pdb=" O ARG N 194 " (cutoff:3.500A) Processing helix chain 'N' and resid 212 through 226 removed outlier: 3.604A pdb=" N VAL N 219 " --> pdb=" O TRP N 215 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ARG N 222 " --> pdb=" O VAL N 218 " (cutoff:3.500A) Processing helix chain 'N' and resid 227 through 242 removed outlier: 3.545A pdb=" N MET N 233 " --> pdb=" O LEU N 229 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ARG N 242 " --> pdb=" O LEU N 238 " (cutoff:3.500A) Processing helix chain 'N' and resid 248 through 259 removed outlier: 3.571A pdb=" N MET N 253 " --> pdb=" O ARG N 249 " (cutoff:3.500A) Processing helix chain 'N' and resid 266 through 277 removed outlier: 3.641A pdb=" N LEU N 271 " --> pdb=" O ALA N 267 " (cutoff:3.500A) removed outlier: 5.758A pdb=" N THR N 272 " --> pdb=" O SER N 268 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ILE N 273 " --> pdb=" O PHE N 269 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N LYS N 274 " --> pdb=" O ILE N 270 " (cutoff:3.500A) Processing helix chain 'N' and resid 286 through 307 removed outlier: 4.464A pdb=" N GLY N 291 " --> pdb=" O HIS N 287 " (cutoff:3.500A) removed outlier: 4.812A pdb=" N GLU N 292 " --> pdb=" O GLU N 288 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N SER N 294 " --> pdb=" O ASP N 290 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N THR N 295 " --> pdb=" O GLY N 291 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N GLU N 297 " --> pdb=" O LEU N 293 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N SER N 298 " --> pdb=" O SER N 294 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N LEU N 302 " --> pdb=" O SER N 298 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N TYR N 303 " --> pdb=" O LEU N 299 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLN N 304 " --> pdb=" O MET N 300 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N MET N 306 " --> pdb=" O LEU N 302 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLY N 307 " --> pdb=" O TYR N 303 " (cutoff:3.500A) Processing helix chain 'N' and resid 317 through 321 removed outlier: 4.284A pdb=" N ILE N 320 " --> pdb=" O GLU N 317 " (cutoff:3.500A) Processing helix chain 'N' and resid 329 through 340 Processing helix chain 'N' and resid 358 through 373 removed outlier: 3.879A pdb=" N LEU N 364 " --> pdb=" O ALA N 360 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLN N 366 " --> pdb=" O PHE N 362 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N VAL N 369 " --> pdb=" O GLY N 365 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ARG N 370 " --> pdb=" O GLN N 366 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N ALA N 373 " --> pdb=" O VAL N 369 " (cutoff:3.500A) Processing helix chain 'P' and resid 2 through 11 Processing helix chain 'P' and resid 12 through 15 Processing helix chain 'P' and resid 47 through 60 removed outlier: 4.021A pdb=" N ASP P 53 " --> pdb=" O SER P 49 " (cutoff:3.500A) Processing helix chain 'P' and resid 65 through 78 Processing helix chain 'P' and resid 83 through 92 removed outlier: 3.594A pdb=" N GLN P 89 " --> pdb=" O GLY P 85 " (cutoff:3.500A) Processing helix chain 'P' and resid 162 through 180 removed outlier: 4.021A pdb=" N ILE P 170 " --> pdb=" O ILE P 166 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N GLN P 173 " --> pdb=" O THR P 169 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N VAL P 176 " --> pdb=" O ALA P 172 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N VAL P 178 " --> pdb=" O ILE P 174 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N ALA P 179 " --> pdb=" O TRP P 175 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LYS P 180 " --> pdb=" O VAL P 176 " (cutoff:3.500A) Processing helix chain 'P' and resid 192 through 198 removed outlier: 3.681A pdb=" N LYS P 198 " --> pdb=" O ARG P 194 " (cutoff:3.500A) Processing helix chain 'P' and resid 212 through 226 removed outlier: 3.603A pdb=" N VAL P 219 " --> pdb=" O TRP P 215 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ARG P 222 " --> pdb=" O VAL P 218 " (cutoff:3.500A) Processing helix chain 'P' and resid 227 through 242 removed outlier: 3.545A pdb=" N MET P 233 " --> pdb=" O LEU P 229 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ARG P 242 " --> pdb=" O LEU P 238 " (cutoff:3.500A) Processing helix chain 'P' and resid 248 through 259 removed outlier: 3.571A pdb=" N MET P 253 " --> pdb=" O ARG P 249 " (cutoff:3.500A) Processing helix chain 'P' and resid 266 through 277 removed outlier: 3.641A pdb=" N LEU P 271 " --> pdb=" O ALA P 267 " (cutoff:3.500A) removed outlier: 5.758A pdb=" N THR P 272 " --> pdb=" O SER P 268 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ILE P 273 " --> pdb=" O PHE P 269 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N LYS P 274 " --> pdb=" O ILE P 270 " (cutoff:3.500A) Processing helix chain 'P' and resid 286 through 307 removed outlier: 4.465A pdb=" N GLY P 291 " --> pdb=" O HIS P 287 " (cutoff:3.500A) removed outlier: 4.812A pdb=" N GLU P 292 " --> pdb=" O GLU P 288 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N SER P 294 " --> pdb=" O ASP P 290 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N THR P 295 " --> pdb=" O GLY P 291 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N GLU P 297 " --> pdb=" O LEU P 293 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N SER P 298 " --> pdb=" O SER P 294 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N LEU P 302 " --> pdb=" O SER P 298 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N TYR P 303 " --> pdb=" O LEU P 299 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N GLN P 304 " --> pdb=" O MET P 300 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N MET P 306 " --> pdb=" O LEU P 302 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLY P 307 " --> pdb=" O TYR P 303 " (cutoff:3.500A) Processing helix chain 'P' and resid 317 through 321 removed outlier: 4.285A pdb=" N ILE P 320 " --> pdb=" O GLU P 317 " (cutoff:3.500A) Processing helix chain 'P' and resid 329 through 340 Processing helix chain 'P' and resid 358 through 373 removed outlier: 3.879A pdb=" N LEU P 364 " --> pdb=" O ALA P 360 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLN P 366 " --> pdb=" O PHE P 362 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N VAL P 369 " --> pdb=" O GLY P 365 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ARG P 370 " --> pdb=" O GLN P 366 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ALA P 373 " --> pdb=" O VAL P 369 " (cutoff:3.500A) Processing helix chain 'S' and resid 2 through 11 Processing helix chain 'S' and resid 12 through 15 Processing helix chain 'S' and resid 47 through 60 removed outlier: 4.021A pdb=" N ASP S 53 " --> pdb=" O SER S 49 " (cutoff:3.500A) Processing helix chain 'S' and resid 65 through 78 Processing helix chain 'S' and resid 83 through 92 removed outlier: 3.594A pdb=" N GLN S 89 " --> pdb=" O GLY S 85 " (cutoff:3.500A) Processing helix chain 'S' and resid 162 through 180 removed outlier: 4.023A pdb=" N ILE S 170 " --> pdb=" O ILE S 166 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N GLN S 173 " --> pdb=" O THR S 169 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N VAL S 176 " --> pdb=" O ALA S 172 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N VAL S 178 " --> pdb=" O ILE S 174 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N ALA S 179 " --> pdb=" O TRP S 175 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LYS S 180 " --> pdb=" O VAL S 176 " (cutoff:3.500A) Processing helix chain 'S' and resid 192 through 198 removed outlier: 3.681A pdb=" N LYS S 198 " --> pdb=" O ARG S 194 " (cutoff:3.500A) Processing helix chain 'S' and resid 212 through 226 removed outlier: 3.603A pdb=" N VAL S 219 " --> pdb=" O TRP S 215 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ARG S 222 " --> pdb=" O VAL S 218 " (cutoff:3.500A) Processing helix chain 'S' and resid 227 through 242 removed outlier: 3.545A pdb=" N MET S 233 " --> pdb=" O LEU S 229 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N ARG S 242 " --> pdb=" O LEU S 238 " (cutoff:3.500A) Processing helix chain 'S' and resid 248 through 259 removed outlier: 3.570A pdb=" N MET S 253 " --> pdb=" O ARG S 249 " (cutoff:3.500A) Processing helix chain 'S' and resid 266 through 277 removed outlier: 3.642A pdb=" N LEU S 271 " --> pdb=" O ALA S 267 " (cutoff:3.500A) removed outlier: 5.758A pdb=" N THR S 272 " --> pdb=" O SER S 268 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ILE S 273 " --> pdb=" O PHE S 269 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N LYS S 274 " --> pdb=" O ILE S 270 " (cutoff:3.500A) Processing helix chain 'S' and resid 286 through 307 removed outlier: 4.465A pdb=" N GLY S 291 " --> pdb=" O HIS S 287 " (cutoff:3.500A) removed outlier: 4.812A pdb=" N GLU S 292 " --> pdb=" O GLU S 288 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N SER S 294 " --> pdb=" O ASP S 290 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N THR S 295 " --> pdb=" O GLY S 291 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N GLU S 297 " --> pdb=" O LEU S 293 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N SER S 298 " --> pdb=" O SER S 294 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N LEU S 302 " --> pdb=" O SER S 298 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N TYR S 303 " --> pdb=" O LEU S 299 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N GLN S 304 " --> pdb=" O MET S 300 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N MET S 306 " --> pdb=" O LEU S 302 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLY S 307 " --> pdb=" O TYR S 303 " (cutoff:3.500A) Processing helix chain 'S' and resid 317 through 321 removed outlier: 4.284A pdb=" N ILE S 320 " --> pdb=" O GLU S 317 " (cutoff:3.500A) Processing helix chain 'S' and resid 329 through 340 Processing helix chain 'S' and resid 358 through 373 removed outlier: 3.879A pdb=" N LEU S 364 " --> pdb=" O ALA S 360 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLN S 366 " --> pdb=" O PHE S 362 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N VAL S 369 " --> pdb=" O GLY S 365 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ARG S 370 " --> pdb=" O GLN S 366 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ALA S 373 " --> pdb=" O VAL S 369 " (cutoff:3.500A) Processing helix chain 'U' and resid 2 through 11 Processing helix chain 'U' and resid 12 through 15 Processing helix chain 'U' and resid 47 through 60 removed outlier: 4.022A pdb=" N ASP U 53 " --> pdb=" O SER U 49 " (cutoff:3.500A) Processing helix chain 'U' and resid 65 through 78 Processing helix chain 'U' and resid 83 through 92 removed outlier: 3.594A pdb=" N GLN U 89 " --> pdb=" O GLY U 85 " (cutoff:3.500A) Processing helix chain 'U' and resid 162 through 180 removed outlier: 4.022A pdb=" N ILE U 170 " --> pdb=" O ILE U 166 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N GLN U 173 " --> pdb=" O THR U 169 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N VAL U 176 " --> pdb=" O ALA U 172 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N VAL U 178 " --> pdb=" O ILE U 174 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N ALA U 179 " --> pdb=" O TRP U 175 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N LYS U 180 " --> pdb=" O VAL U 176 " (cutoff:3.500A) Processing helix chain 'U' and resid 192 through 198 removed outlier: 3.680A pdb=" N LYS U 198 " --> pdb=" O ARG U 194 " (cutoff:3.500A) Processing helix chain 'U' and resid 212 through 226 removed outlier: 3.603A pdb=" N VAL U 219 " --> pdb=" O TRP U 215 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ARG U 222 " --> pdb=" O VAL U 218 " (cutoff:3.500A) Processing helix chain 'U' and resid 227 through 242 removed outlier: 3.546A pdb=" N MET U 233 " --> pdb=" O LEU U 229 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ARG U 242 " --> pdb=" O LEU U 238 " (cutoff:3.500A) Processing helix chain 'U' and resid 248 through 259 removed outlier: 3.571A pdb=" N MET U 253 " --> pdb=" O ARG U 249 " (cutoff:3.500A) Processing helix chain 'U' and resid 266 through 277 removed outlier: 3.641A pdb=" N LEU U 271 " --> pdb=" O ALA U 267 " (cutoff:3.500A) removed outlier: 5.758A pdb=" N THR U 272 " --> pdb=" O SER U 268 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ILE U 273 " --> pdb=" O PHE U 269 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N LYS U 274 " --> pdb=" O ILE U 270 " (cutoff:3.500A) Processing helix chain 'U' and resid 286 through 307 removed outlier: 4.465A pdb=" N GLY U 291 " --> pdb=" O HIS U 287 " (cutoff:3.500A) removed outlier: 4.812A pdb=" N GLU U 292 " --> pdb=" O GLU U 288 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N SER U 294 " --> pdb=" O ASP U 290 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N THR U 295 " --> pdb=" O GLY U 291 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N GLU U 297 " --> pdb=" O LEU U 293 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N SER U 298 " --> pdb=" O SER U 294 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N LEU U 302 " --> pdb=" O SER U 298 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N TYR U 303 " --> pdb=" O LEU U 299 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLN U 304 " --> pdb=" O MET U 300 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N MET U 306 " --> pdb=" O LEU U 302 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLY U 307 " --> pdb=" O TYR U 303 " (cutoff:3.500A) Processing helix chain 'U' and resid 317 through 321 removed outlier: 4.285A pdb=" N ILE U 320 " --> pdb=" O GLU U 317 " (cutoff:3.500A) Processing helix chain 'U' and resid 329 through 340 Processing helix chain 'U' and resid 358 through 373 removed outlier: 3.879A pdb=" N LEU U 364 " --> pdb=" O ALA U 360 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLN U 366 " --> pdb=" O PHE U 362 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N VAL U 369 " --> pdb=" O GLY U 365 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ARG U 370 " --> pdb=" O GLN U 366 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N ALA U 373 " --> pdb=" O VAL U 369 " (cutoff:3.500A) Processing helix chain 'W' and resid 2 through 11 Processing helix chain 'W' and resid 12 through 15 Processing helix chain 'W' and resid 47 through 60 removed outlier: 4.021A pdb=" N ASP W 53 " --> pdb=" O SER W 49 " (cutoff:3.500A) Processing helix chain 'W' and resid 65 through 78 Processing helix chain 'W' and resid 83 through 92 removed outlier: 3.594A pdb=" N GLN W 89 " --> pdb=" O GLY W 85 " (cutoff:3.500A) Processing helix chain 'W' and resid 162 through 180 removed outlier: 4.022A pdb=" N ILE W 170 " --> pdb=" O ILE W 166 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N GLN W 173 " --> pdb=" O THR W 169 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N VAL W 176 " --> pdb=" O ALA W 172 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N VAL W 178 " --> pdb=" O ILE W 174 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N ALA W 179 " --> pdb=" O TRP W 175 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LYS W 180 " --> pdb=" O VAL W 176 " (cutoff:3.500A) Processing helix chain 'W' and resid 192 through 198 removed outlier: 3.680A pdb=" N LYS W 198 " --> pdb=" O ARG W 194 " (cutoff:3.500A) Processing helix chain 'W' and resid 212 through 226 removed outlier: 3.604A pdb=" N VAL W 219 " --> pdb=" O TRP W 215 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ARG W 222 " --> pdb=" O VAL W 218 " (cutoff:3.500A) Processing helix chain 'W' and resid 227 through 242 removed outlier: 3.545A pdb=" N MET W 233 " --> pdb=" O LEU W 229 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ARG W 242 " --> pdb=" O LEU W 238 " (cutoff:3.500A) Processing helix chain 'W' and resid 248 through 259 removed outlier: 3.570A pdb=" N MET W 253 " --> pdb=" O ARG W 249 " (cutoff:3.500A) Processing helix chain 'W' and resid 266 through 277 removed outlier: 3.641A pdb=" N LEU W 271 " --> pdb=" O ALA W 267 " (cutoff:3.500A) removed outlier: 5.758A pdb=" N THR W 272 " --> pdb=" O SER W 268 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ILE W 273 " --> pdb=" O PHE W 269 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N LYS W 274 " --> pdb=" O ILE W 270 " (cutoff:3.500A) Processing helix chain 'W' and resid 286 through 307 removed outlier: 4.465A pdb=" N GLY W 291 " --> pdb=" O HIS W 287 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N GLU W 292 " --> pdb=" O GLU W 288 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N SER W 294 " --> pdb=" O ASP W 290 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N THR W 295 " --> pdb=" O GLY W 291 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N GLU W 297 " --> pdb=" O LEU W 293 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N SER W 298 " --> pdb=" O SER W 294 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N LEU W 302 " --> pdb=" O SER W 298 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N TYR W 303 " --> pdb=" O LEU W 299 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLN W 304 " --> pdb=" O MET W 300 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N MET W 306 " --> pdb=" O LEU W 302 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLY W 307 " --> pdb=" O TYR W 303 " (cutoff:3.500A) Processing helix chain 'W' and resid 317 through 321 removed outlier: 4.285A pdb=" N ILE W 320 " --> pdb=" O GLU W 317 " (cutoff:3.500A) Processing helix chain 'W' and resid 329 through 340 Processing helix chain 'W' and resid 358 through 373 removed outlier: 3.879A pdb=" N LEU W 364 " --> pdb=" O ALA W 360 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N GLN W 366 " --> pdb=" O PHE W 362 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N VAL W 369 " --> pdb=" O GLY W 365 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ARG W 370 " --> pdb=" O GLN W 366 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N ALA W 373 " --> pdb=" O VAL W 369 " (cutoff:3.500A) Processing helix chain 'Y' and resid 2 through 11 Processing helix chain 'Y' and resid 12 through 15 Processing helix chain 'Y' and resid 47 through 60 removed outlier: 4.021A pdb=" N ASP Y 53 " --> pdb=" O SER Y 49 " (cutoff:3.500A) Processing helix chain 'Y' and resid 65 through 78 Processing helix chain 'Y' and resid 83 through 92 removed outlier: 3.595A pdb=" N GLN Y 89 " --> pdb=" O GLY Y 85 " (cutoff:3.500A) Processing helix chain 'Y' and resid 162 through 180 removed outlier: 4.022A pdb=" N ILE Y 170 " --> pdb=" O ILE Y 166 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N GLN Y 173 " --> pdb=" O THR Y 169 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N VAL Y 176 " --> pdb=" O ALA Y 172 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N VAL Y 178 " --> pdb=" O ILE Y 174 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N ALA Y 179 " --> pdb=" O TRP Y 175 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LYS Y 180 " --> pdb=" O VAL Y 176 " (cutoff:3.500A) Processing helix chain 'Y' and resid 192 through 198 removed outlier: 3.680A pdb=" N LYS Y 198 " --> pdb=" O ARG Y 194 " (cutoff:3.500A) Processing helix chain 'Y' and resid 212 through 226 removed outlier: 3.604A pdb=" N VAL Y 219 " --> pdb=" O TRP Y 215 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ARG Y 222 " --> pdb=" O VAL Y 218 " (cutoff:3.500A) Processing helix chain 'Y' and resid 227 through 242 removed outlier: 3.545A pdb=" N MET Y 233 " --> pdb=" O LEU Y 229 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N ARG Y 242 " --> pdb=" O LEU Y 238 " (cutoff:3.500A) Processing helix chain 'Y' and resid 248 through 259 removed outlier: 3.571A pdb=" N MET Y 253 " --> pdb=" O ARG Y 249 " (cutoff:3.500A) Processing helix chain 'Y' and resid 266 through 277 removed outlier: 3.641A pdb=" N LEU Y 271 " --> pdb=" O ALA Y 267 " (cutoff:3.500A) removed outlier: 5.758A pdb=" N THR Y 272 " --> pdb=" O SER Y 268 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ILE Y 273 " --> pdb=" O PHE Y 269 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N LYS Y 274 " --> pdb=" O ILE Y 270 " (cutoff:3.500A) Processing helix chain 'Y' and resid 286 through 307 removed outlier: 4.464A pdb=" N GLY Y 291 " --> pdb=" O HIS Y 287 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N GLU Y 292 " --> pdb=" O GLU Y 288 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N SER Y 294 " --> pdb=" O ASP Y 290 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N THR Y 295 " --> pdb=" O GLY Y 291 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N GLU Y 297 " --> pdb=" O LEU Y 293 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N SER Y 298 " --> pdb=" O SER Y 294 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N LEU Y 302 " --> pdb=" O SER Y 298 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N TYR Y 303 " --> pdb=" O LEU Y 299 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLN Y 304 " --> pdb=" O MET Y 300 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N MET Y 306 " --> pdb=" O LEU Y 302 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLY Y 307 " --> pdb=" O TYR Y 303 " (cutoff:3.500A) Processing helix chain 'Y' and resid 317 through 321 removed outlier: 4.284A pdb=" N ILE Y 320 " --> pdb=" O GLU Y 317 " (cutoff:3.500A) Processing helix chain 'Y' and resid 329 through 340 Processing helix chain 'Y' and resid 358 through 373 removed outlier: 3.879A pdb=" N LEU Y 364 " --> pdb=" O ALA Y 360 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLN Y 366 " --> pdb=" O PHE Y 362 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N VAL Y 369 " --> pdb=" O GLY Y 365 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ARG Y 370 " --> pdb=" O GLN Y 366 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N ALA Y 373 " --> pdb=" O VAL Y 369 " (cutoff:3.500A) Processing helix chain '0' and resid 2 through 11 Processing helix chain '0' and resid 12 through 15 Processing helix chain '0' and resid 47 through 60 removed outlier: 4.021A pdb=" N ASP 0 53 " --> pdb=" O SER 0 49 " (cutoff:3.500A) Processing helix chain '0' and resid 65 through 78 Processing helix chain '0' and resid 83 through 92 removed outlier: 3.594A pdb=" N GLN 0 89 " --> pdb=" O GLY 0 85 " (cutoff:3.500A) Processing helix chain '0' and resid 162 through 180 removed outlier: 4.022A pdb=" N ILE 0 170 " --> pdb=" O ILE 0 166 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N GLN 0 173 " --> pdb=" O THR 0 169 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N VAL 0 176 " --> pdb=" O ALA 0 172 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N VAL 0 178 " --> pdb=" O ILE 0 174 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N ALA 0 179 " --> pdb=" O TRP 0 175 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N LYS 0 180 " --> pdb=" O VAL 0 176 " (cutoff:3.500A) Processing helix chain '0' and resid 192 through 198 removed outlier: 3.681A pdb=" N LYS 0 198 " --> pdb=" O ARG 0 194 " (cutoff:3.500A) Processing helix chain '0' and resid 212 through 226 removed outlier: 3.604A pdb=" N VAL 0 219 " --> pdb=" O TRP 0 215 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ARG 0 222 " --> pdb=" O VAL 0 218 " (cutoff:3.500A) Processing helix chain '0' and resid 227 through 242 removed outlier: 3.545A pdb=" N MET 0 233 " --> pdb=" O LEU 0 229 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ARG 0 242 " --> pdb=" O LEU 0 238 " (cutoff:3.500A) Processing helix chain '0' and resid 248 through 259 removed outlier: 3.571A pdb=" N MET 0 253 " --> pdb=" O ARG 0 249 " (cutoff:3.500A) Processing helix chain '0' and resid 266 through 277 removed outlier: 3.640A pdb=" N LEU 0 271 " --> pdb=" O ALA 0 267 " (cutoff:3.500A) removed outlier: 5.759A pdb=" N THR 0 272 " --> pdb=" O SER 0 268 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ILE 0 273 " --> pdb=" O PHE 0 269 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N LYS 0 274 " --> pdb=" O ILE 0 270 " (cutoff:3.500A) Processing helix chain '0' and resid 286 through 307 removed outlier: 4.464A pdb=" N GLY 0 291 " --> pdb=" O HIS 0 287 " (cutoff:3.500A) removed outlier: 4.812A pdb=" N GLU 0 292 " --> pdb=" O GLU 0 288 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N SER 0 294 " --> pdb=" O ASP 0 290 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N THR 0 295 " --> pdb=" O GLY 0 291 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N GLU 0 297 " --> pdb=" O LEU 0 293 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N SER 0 298 " --> pdb=" O SER 0 294 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N LEU 0 302 " --> pdb=" O SER 0 298 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N TYR 0 303 " --> pdb=" O LEU 0 299 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N GLN 0 304 " --> pdb=" O MET 0 300 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N MET 0 306 " --> pdb=" O LEU 0 302 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLY 0 307 " --> pdb=" O TYR 0 303 " (cutoff:3.500A) Processing helix chain '0' and resid 317 through 321 removed outlier: 4.284A pdb=" N ILE 0 320 " --> pdb=" O GLU 0 317 " (cutoff:3.500A) Processing helix chain '0' and resid 329 through 340 Processing helix chain '0' and resid 358 through 373 removed outlier: 3.880A pdb=" N LEU 0 364 " --> pdb=" O ALA 0 360 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLN 0 366 " --> pdb=" O PHE 0 362 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N VAL 0 369 " --> pdb=" O GLY 0 365 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ARG 0 370 " --> pdb=" O GLN 0 366 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N ALA 0 373 " --> pdb=" O VAL 0 369 " (cutoff:3.500A) Processing helix chain '2' and resid 2 through 11 Processing helix chain '2' and resid 12 through 15 Processing helix chain '2' and resid 47 through 60 removed outlier: 4.021A pdb=" N ASP 2 53 " --> pdb=" O SER 2 49 " (cutoff:3.500A) Processing helix chain '2' and resid 65 through 78 Processing helix chain '2' and resid 83 through 92 removed outlier: 3.594A pdb=" N GLN 2 89 " --> pdb=" O GLY 2 85 " (cutoff:3.500A) Processing helix chain '2' and resid 162 through 180 removed outlier: 4.022A pdb=" N ILE 2 170 " --> pdb=" O ILE 2 166 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N GLN 2 173 " --> pdb=" O THR 2 169 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N VAL 2 176 " --> pdb=" O ALA 2 172 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N VAL 2 178 " --> pdb=" O ILE 2 174 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N ALA 2 179 " --> pdb=" O TRP 2 175 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N LYS 2 180 " --> pdb=" O VAL 2 176 " (cutoff:3.500A) Processing helix chain '2' and resid 192 through 198 removed outlier: 3.680A pdb=" N LYS 2 198 " --> pdb=" O ARG 2 194 " (cutoff:3.500A) Processing helix chain '2' and resid 212 through 226 removed outlier: 3.604A pdb=" N VAL 2 219 " --> pdb=" O TRP 2 215 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ARG 2 222 " --> pdb=" O VAL 2 218 " (cutoff:3.500A) Processing helix chain '2' and resid 227 through 242 removed outlier: 3.546A pdb=" N MET 2 233 " --> pdb=" O LEU 2 229 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ARG 2 242 " --> pdb=" O LEU 2 238 " (cutoff:3.500A) Processing helix chain '2' and resid 248 through 259 removed outlier: 3.571A pdb=" N MET 2 253 " --> pdb=" O ARG 2 249 " (cutoff:3.500A) Processing helix chain '2' and resid 266 through 277 removed outlier: 3.641A pdb=" N LEU 2 271 " --> pdb=" O ALA 2 267 " (cutoff:3.500A) removed outlier: 5.758A pdb=" N THR 2 272 " --> pdb=" O SER 2 268 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ILE 2 273 " --> pdb=" O PHE 2 269 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N LYS 2 274 " --> pdb=" O ILE 2 270 " (cutoff:3.500A) Processing helix chain '2' and resid 286 through 307 removed outlier: 4.465A pdb=" N GLY 2 291 " --> pdb=" O HIS 2 287 " (cutoff:3.500A) removed outlier: 4.812A pdb=" N GLU 2 292 " --> pdb=" O GLU 2 288 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N SER 2 294 " --> pdb=" O ASP 2 290 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N THR 2 295 " --> pdb=" O GLY 2 291 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N GLU 2 297 " --> pdb=" O LEU 2 293 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N SER 2 298 " --> pdb=" O SER 2 294 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N LEU 2 302 " --> pdb=" O SER 2 298 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N TYR 2 303 " --> pdb=" O LEU 2 299 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLN 2 304 " --> pdb=" O MET 2 300 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N MET 2 306 " --> pdb=" O LEU 2 302 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLY 2 307 " --> pdb=" O TYR 2 303 " (cutoff:3.500A) Processing helix chain '2' and resid 317 through 321 removed outlier: 4.284A pdb=" N ILE 2 320 " --> pdb=" O GLU 2 317 " (cutoff:3.500A) Processing helix chain '2' and resid 329 through 340 Processing helix chain '2' and resid 358 through 373 removed outlier: 3.880A pdb=" N LEU 2 364 " --> pdb=" O ALA 2 360 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLN 2 366 " --> pdb=" O PHE 2 362 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N VAL 2 369 " --> pdb=" O GLY 2 365 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ARG 2 370 " --> pdb=" O GLN 2 366 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N ALA 2 373 " --> pdb=" O VAL 2 369 " (cutoff:3.500A) Processing helix chain '4' and resid 2 through 11 Processing helix chain '4' and resid 12 through 15 Processing helix chain '4' and resid 47 through 60 removed outlier: 4.022A pdb=" N ASP 4 53 " --> pdb=" O SER 4 49 " (cutoff:3.500A) Processing helix chain '4' and resid 65 through 78 Processing helix chain '4' and resid 83 through 92 removed outlier: 3.594A pdb=" N GLN 4 89 " --> pdb=" O GLY 4 85 " (cutoff:3.500A) Processing helix chain '4' and resid 162 through 180 removed outlier: 4.022A pdb=" N ILE 4 170 " --> pdb=" O ILE 4 166 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N GLN 4 173 " --> pdb=" O THR 4 169 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N VAL 4 176 " --> pdb=" O ALA 4 172 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N VAL 4 178 " --> pdb=" O ILE 4 174 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N ALA 4 179 " --> pdb=" O TRP 4 175 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LYS 4 180 " --> pdb=" O VAL 4 176 " (cutoff:3.500A) Processing helix chain '4' and resid 192 through 198 removed outlier: 3.679A pdb=" N LYS 4 198 " --> pdb=" O ARG 4 194 " (cutoff:3.500A) Processing helix chain '4' and resid 212 through 226 removed outlier: 3.604A pdb=" N VAL 4 219 " --> pdb=" O TRP 4 215 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ARG 4 222 " --> pdb=" O VAL 4 218 " (cutoff:3.500A) Processing helix chain '4' and resid 227 through 242 removed outlier: 3.545A pdb=" N MET 4 233 " --> pdb=" O LEU 4 229 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ARG 4 242 " --> pdb=" O LEU 4 238 " (cutoff:3.500A) Processing helix chain '4' and resid 248 through 259 removed outlier: 3.571A pdb=" N MET 4 253 " --> pdb=" O ARG 4 249 " (cutoff:3.500A) Processing helix chain '4' and resid 266 through 277 removed outlier: 3.642A pdb=" N LEU 4 271 " --> pdb=" O ALA 4 267 " (cutoff:3.500A) removed outlier: 5.758A pdb=" N THR 4 272 " --> pdb=" O SER 4 268 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ILE 4 273 " --> pdb=" O PHE 4 269 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N LYS 4 274 " --> pdb=" O ILE 4 270 " (cutoff:3.500A) Processing helix chain '4' and resid 286 through 307 removed outlier: 4.465A pdb=" N GLY 4 291 " --> pdb=" O HIS 4 287 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N GLU 4 292 " --> pdb=" O GLU 4 288 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N SER 4 294 " --> pdb=" O ASP 4 290 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N THR 4 295 " --> pdb=" O GLY 4 291 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N GLU 4 297 " --> pdb=" O LEU 4 293 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N SER 4 298 " --> pdb=" O SER 4 294 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N LEU 4 302 " --> pdb=" O SER 4 298 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N TYR 4 303 " --> pdb=" O LEU 4 299 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLN 4 304 " --> pdb=" O MET 4 300 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N MET 4 306 " --> pdb=" O LEU 4 302 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLY 4 307 " --> pdb=" O TYR 4 303 " (cutoff:3.500A) Processing helix chain '4' and resid 317 through 321 removed outlier: 4.285A pdb=" N ILE 4 320 " --> pdb=" O GLU 4 317 " (cutoff:3.500A) Processing helix chain '4' and resid 329 through 340 Processing helix chain '4' and resid 358 through 373 removed outlier: 3.880A pdb=" N LEU 4 364 " --> pdb=" O ALA 4 360 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLN 4 366 " --> pdb=" O PHE 4 362 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N VAL 4 369 " --> pdb=" O GLY 4 365 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ARG 4 370 " --> pdb=" O GLN 4 366 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ALA 4 373 " --> pdb=" O VAL 4 369 " (cutoff:3.500A) Processing helix chain '6' and resid 2 through 11 Processing helix chain '6' and resid 12 through 15 Processing helix chain '6' and resid 47 through 60 removed outlier: 4.022A pdb=" N ASP 6 53 " --> pdb=" O SER 6 49 " (cutoff:3.500A) Processing helix chain '6' and resid 65 through 78 Processing helix chain '6' and resid 83 through 92 removed outlier: 3.594A pdb=" N GLN 6 89 " --> pdb=" O GLY 6 85 " (cutoff:3.500A) Processing helix chain '6' and resid 162 through 180 removed outlier: 4.022A pdb=" N ILE 6 170 " --> pdb=" O ILE 6 166 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N GLN 6 173 " --> pdb=" O THR 6 169 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N VAL 6 176 " --> pdb=" O ALA 6 172 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N VAL 6 178 " --> pdb=" O ILE 6 174 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N ALA 6 179 " --> pdb=" O TRP 6 175 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LYS 6 180 " --> pdb=" O VAL 6 176 " (cutoff:3.500A) Processing helix chain '6' and resid 192 through 198 removed outlier: 3.681A pdb=" N LYS 6 198 " --> pdb=" O ARG 6 194 " (cutoff:3.500A) Processing helix chain '6' and resid 212 through 226 removed outlier: 3.603A pdb=" N VAL 6 219 " --> pdb=" O TRP 6 215 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ARG 6 222 " --> pdb=" O VAL 6 218 " (cutoff:3.500A) Processing helix chain '6' and resid 227 through 242 removed outlier: 3.545A pdb=" N MET 6 233 " --> pdb=" O LEU 6 229 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ARG 6 242 " --> pdb=" O LEU 6 238 " (cutoff:3.500A) Processing helix chain '6' and resid 248 through 259 removed outlier: 3.571A pdb=" N MET 6 253 " --> pdb=" O ARG 6 249 " (cutoff:3.500A) Processing helix chain '6' and resid 266 through 277 removed outlier: 3.642A pdb=" N LEU 6 271 " --> pdb=" O ALA 6 267 " (cutoff:3.500A) removed outlier: 5.759A pdb=" N THR 6 272 " --> pdb=" O SER 6 268 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ILE 6 273 " --> pdb=" O PHE 6 269 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N LYS 6 274 " --> pdb=" O ILE 6 270 " (cutoff:3.500A) Processing helix chain '6' and resid 286 through 307 removed outlier: 4.464A pdb=" N GLY 6 291 " --> pdb=" O HIS 6 287 " (cutoff:3.500A) removed outlier: 4.812A pdb=" N GLU 6 292 " --> pdb=" O GLU 6 288 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N SER 6 294 " --> pdb=" O ASP 6 290 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N THR 6 295 " --> pdb=" O GLY 6 291 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N GLU 6 297 " --> pdb=" O LEU 6 293 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N SER 6 298 " --> pdb=" O SER 6 294 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N LEU 6 302 " --> pdb=" O SER 6 298 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N TYR 6 303 " --> pdb=" O LEU 6 299 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N GLN 6 304 " --> pdb=" O MET 6 300 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N MET 6 306 " --> pdb=" O LEU 6 302 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLY 6 307 " --> pdb=" O TYR 6 303 " (cutoff:3.500A) Processing helix chain '6' and resid 317 through 321 removed outlier: 4.285A pdb=" N ILE 6 320 " --> pdb=" O GLU 6 317 " (cutoff:3.500A) Processing helix chain '6' and resid 329 through 340 Processing helix chain '6' and resid 358 through 373 removed outlier: 3.879A pdb=" N LEU 6 364 " --> pdb=" O ALA 6 360 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLN 6 366 " --> pdb=" O PHE 6 362 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N VAL 6 369 " --> pdb=" O GLY 6 365 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ARG 6 370 " --> pdb=" O GLN 6 366 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ALA 6 373 " --> pdb=" O VAL 6 369 " (cutoff:3.500A) Processing helix chain '8' and resid 2 through 11 Processing helix chain '8' and resid 12 through 15 Processing helix chain '8' and resid 47 through 60 removed outlier: 4.020A pdb=" N ASP 8 53 " --> pdb=" O SER 8 49 " (cutoff:3.500A) Processing helix chain '8' and resid 65 through 78 Processing helix chain '8' and resid 83 through 92 removed outlier: 3.594A pdb=" N GLN 8 89 " --> pdb=" O GLY 8 85 " (cutoff:3.500A) Processing helix chain '8' and resid 162 through 180 removed outlier: 4.022A pdb=" N ILE 8 170 " --> pdb=" O ILE 8 166 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N GLN 8 173 " --> pdb=" O THR 8 169 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N VAL 8 176 " --> pdb=" O ALA 8 172 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N VAL 8 178 " --> pdb=" O ILE 8 174 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N ALA 8 179 " --> pdb=" O TRP 8 175 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N LYS 8 180 " --> pdb=" O VAL 8 176 " (cutoff:3.500A) Processing helix chain '8' and resid 192 through 198 removed outlier: 3.681A pdb=" N LYS 8 198 " --> pdb=" O ARG 8 194 " (cutoff:3.500A) Processing helix chain '8' and resid 212 through 226 removed outlier: 3.604A pdb=" N VAL 8 219 " --> pdb=" O TRP 8 215 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ARG 8 222 " --> pdb=" O VAL 8 218 " (cutoff:3.500A) Processing helix chain '8' and resid 227 through 242 removed outlier: 3.546A pdb=" N MET 8 233 " --> pdb=" O LEU 8 229 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ARG 8 242 " --> pdb=" O LEU 8 238 " (cutoff:3.500A) Processing helix chain '8' and resid 248 through 259 removed outlier: 3.571A pdb=" N MET 8 253 " --> pdb=" O ARG 8 249 " (cutoff:3.500A) Processing helix chain '8' and resid 266 through 277 removed outlier: 3.641A pdb=" N LEU 8 271 " --> pdb=" O ALA 8 267 " (cutoff:3.500A) removed outlier: 5.758A pdb=" N THR 8 272 " --> pdb=" O SER 8 268 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ILE 8 273 " --> pdb=" O PHE 8 269 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N LYS 8 274 " --> pdb=" O ILE 8 270 " (cutoff:3.500A) Processing helix chain '8' and resid 286 through 307 removed outlier: 4.464A pdb=" N GLY 8 291 " --> pdb=" O HIS 8 287 " (cutoff:3.500A) removed outlier: 4.812A pdb=" N GLU 8 292 " --> pdb=" O GLU 8 288 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N SER 8 294 " --> pdb=" O ASP 8 290 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N THR 8 295 " --> pdb=" O GLY 8 291 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N GLU 8 297 " --> pdb=" O LEU 8 293 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N SER 8 298 " --> pdb=" O SER 8 294 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N LEU 8 302 " --> pdb=" O SER 8 298 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N TYR 8 303 " --> pdb=" O LEU 8 299 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N GLN 8 304 " --> pdb=" O MET 8 300 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N MET 8 306 " --> pdb=" O LEU 8 302 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLY 8 307 " --> pdb=" O TYR 8 303 " (cutoff:3.500A) Processing helix chain '8' and resid 317 through 321 removed outlier: 4.284A pdb=" N ILE 8 320 " --> pdb=" O GLU 8 317 " (cutoff:3.500A) Processing helix chain '8' and resid 329 through 340 Processing helix chain '8' and resid 358 through 373 removed outlier: 3.879A pdb=" N LEU 8 364 " --> pdb=" O ALA 8 360 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLN 8 366 " --> pdb=" O PHE 8 362 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N VAL 8 369 " --> pdb=" O GLY 8 365 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ARG 8 370 " --> pdb=" O GLN 8 366 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ALA 8 373 " --> pdb=" O VAL 8 369 " (cutoff:3.500A) Processing helix chain 'a' and resid 2 through 11 Processing helix chain 'a' and resid 12 through 15 Processing helix chain 'a' and resid 47 through 60 removed outlier: 4.022A pdb=" N ASP a 53 " --> pdb=" O SER a 49 " (cutoff:3.500A) Processing helix chain 'a' and resid 65 through 78 Processing helix chain 'a' and resid 83 through 92 removed outlier: 3.594A pdb=" N GLN a 89 " --> pdb=" O GLY a 85 " (cutoff:3.500A) Processing helix chain 'a' and resid 162 through 180 removed outlier: 4.023A pdb=" N ILE a 170 " --> pdb=" O ILE a 166 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N GLN a 173 " --> pdb=" O THR a 169 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N VAL a 176 " --> pdb=" O ALA a 172 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N VAL a 178 " --> pdb=" O ILE a 174 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N ALA a 179 " --> pdb=" O TRP a 175 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LYS a 180 " --> pdb=" O VAL a 176 " (cutoff:3.500A) Processing helix chain 'a' and resid 192 through 198 removed outlier: 3.681A pdb=" N LYS a 198 " --> pdb=" O ARG a 194 " (cutoff:3.500A) Processing helix chain 'a' and resid 212 through 226 removed outlier: 3.604A pdb=" N VAL a 219 " --> pdb=" O TRP a 215 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ARG a 222 " --> pdb=" O VAL a 218 " (cutoff:3.500A) Processing helix chain 'a' and resid 227 through 242 removed outlier: 3.545A pdb=" N MET a 233 " --> pdb=" O LEU a 229 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ARG a 242 " --> pdb=" O LEU a 238 " (cutoff:3.500A) Processing helix chain 'a' and resid 248 through 259 removed outlier: 3.571A pdb=" N MET a 253 " --> pdb=" O ARG a 249 " (cutoff:3.500A) Processing helix chain 'a' and resid 266 through 277 removed outlier: 3.640A pdb=" N LEU a 271 " --> pdb=" O ALA a 267 " (cutoff:3.500A) removed outlier: 5.758A pdb=" N THR a 272 " --> pdb=" O SER a 268 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ILE a 273 " --> pdb=" O PHE a 269 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N LYS a 274 " --> pdb=" O ILE a 270 " (cutoff:3.500A) Processing helix chain 'a' and resid 286 through 307 removed outlier: 4.465A pdb=" N GLY a 291 " --> pdb=" O HIS a 287 " (cutoff:3.500A) removed outlier: 4.812A pdb=" N GLU a 292 " --> pdb=" O GLU a 288 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N SER a 294 " --> pdb=" O ASP a 290 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N THR a 295 " --> pdb=" O GLY a 291 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N GLU a 297 " --> pdb=" O LEU a 293 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N SER a 298 " --> pdb=" O SER a 294 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N LEU a 302 " --> pdb=" O SER a 298 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N TYR a 303 " --> pdb=" O LEU a 299 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLN a 304 " --> pdb=" O MET a 300 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N MET a 306 " --> pdb=" O LEU a 302 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLY a 307 " --> pdb=" O TYR a 303 " (cutoff:3.500A) Processing helix chain 'a' and resid 317 through 321 removed outlier: 4.284A pdb=" N ILE a 320 " --> pdb=" O GLU a 317 " (cutoff:3.500A) Processing helix chain 'a' and resid 329 through 340 Processing helix chain 'a' and resid 358 through 373 removed outlier: 3.879A pdb=" N LEU a 364 " --> pdb=" O ALA a 360 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLN a 366 " --> pdb=" O PHE a 362 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N VAL a 369 " --> pdb=" O GLY a 365 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ARG a 370 " --> pdb=" O GLN a 366 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ALA a 373 " --> pdb=" O VAL a 369 " (cutoff:3.500A) Processing helix chain 'c' and resid 2 through 11 Processing helix chain 'c' and resid 12 through 15 Processing helix chain 'c' and resid 47 through 60 removed outlier: 4.020A pdb=" N ASP c 53 " --> pdb=" O SER c 49 " (cutoff:3.500A) Processing helix chain 'c' and resid 65 through 78 Processing helix chain 'c' and resid 83 through 92 removed outlier: 3.594A pdb=" N GLN c 89 " --> pdb=" O GLY c 85 " (cutoff:3.500A) Processing helix chain 'c' and resid 162 through 180 removed outlier: 4.022A pdb=" N ILE c 170 " --> pdb=" O ILE c 166 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N GLN c 173 " --> pdb=" O THR c 169 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N VAL c 176 " --> pdb=" O ALA c 172 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N VAL c 178 " --> pdb=" O ILE c 174 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N ALA c 179 " --> pdb=" O TRP c 175 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LYS c 180 " --> pdb=" O VAL c 176 " (cutoff:3.500A) Processing helix chain 'c' and resid 192 through 198 removed outlier: 3.681A pdb=" N LYS c 198 " --> pdb=" O ARG c 194 " (cutoff:3.500A) Processing helix chain 'c' and resid 212 through 226 removed outlier: 3.604A pdb=" N VAL c 219 " --> pdb=" O TRP c 215 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ARG c 222 " --> pdb=" O VAL c 218 " (cutoff:3.500A) Processing helix chain 'c' and resid 227 through 242 removed outlier: 3.546A pdb=" N MET c 233 " --> pdb=" O LEU c 229 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ARG c 242 " --> pdb=" O LEU c 238 " (cutoff:3.500A) Processing helix chain 'c' and resid 248 through 259 removed outlier: 3.571A pdb=" N MET c 253 " --> pdb=" O ARG c 249 " (cutoff:3.500A) Processing helix chain 'c' and resid 266 through 277 removed outlier: 3.641A pdb=" N LEU c 271 " --> pdb=" O ALA c 267 " (cutoff:3.500A) removed outlier: 5.759A pdb=" N THR c 272 " --> pdb=" O SER c 268 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ILE c 273 " --> pdb=" O PHE c 269 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N LYS c 274 " --> pdb=" O ILE c 270 " (cutoff:3.500A) Processing helix chain 'c' and resid 286 through 307 removed outlier: 4.465A pdb=" N GLY c 291 " --> pdb=" O HIS c 287 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N GLU c 292 " --> pdb=" O GLU c 288 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N SER c 294 " --> pdb=" O ASP c 290 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N THR c 295 " --> pdb=" O GLY c 291 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N GLU c 297 " --> pdb=" O LEU c 293 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N SER c 298 " --> pdb=" O SER c 294 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N LEU c 302 " --> pdb=" O SER c 298 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N TYR c 303 " --> pdb=" O LEU c 299 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLN c 304 " --> pdb=" O MET c 300 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N MET c 306 " --> pdb=" O LEU c 302 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLY c 307 " --> pdb=" O TYR c 303 " (cutoff:3.500A) Processing helix chain 'c' and resid 317 through 321 removed outlier: 4.284A pdb=" N ILE c 320 " --> pdb=" O GLU c 317 " (cutoff:3.500A) Processing helix chain 'c' and resid 329 through 340 Processing helix chain 'c' and resid 358 through 373 removed outlier: 3.879A pdb=" N LEU c 364 " --> pdb=" O ALA c 360 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N GLN c 366 " --> pdb=" O PHE c 362 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N VAL c 369 " --> pdb=" O GLY c 365 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ARG c 370 " --> pdb=" O GLN c 366 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ALA c 373 " --> pdb=" O VAL c 369 " (cutoff:3.500A) Processing helix chain 'e' and resid 2 through 11 Processing helix chain 'e' and resid 12 through 15 Processing helix chain 'e' and resid 47 through 60 removed outlier: 4.020A pdb=" N ASP e 53 " --> pdb=" O SER e 49 " (cutoff:3.500A) Processing helix chain 'e' and resid 65 through 78 Processing helix chain 'e' and resid 83 through 92 removed outlier: 3.594A pdb=" N GLN e 89 " --> pdb=" O GLY e 85 " (cutoff:3.500A) Processing helix chain 'e' and resid 162 through 180 removed outlier: 4.023A pdb=" N ILE e 170 " --> pdb=" O ILE e 166 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N GLN e 173 " --> pdb=" O THR e 169 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N VAL e 176 " --> pdb=" O ALA e 172 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N VAL e 178 " --> pdb=" O ILE e 174 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N ALA e 179 " --> pdb=" O TRP e 175 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LYS e 180 " --> pdb=" O VAL e 176 " (cutoff:3.500A) Processing helix chain 'e' and resid 192 through 198 removed outlier: 3.680A pdb=" N LYS e 198 " --> pdb=" O ARG e 194 " (cutoff:3.500A) Processing helix chain 'e' and resid 212 through 226 removed outlier: 3.604A pdb=" N VAL e 219 " --> pdb=" O TRP e 215 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ARG e 222 " --> pdb=" O VAL e 218 " (cutoff:3.500A) Processing helix chain 'e' and resid 227 through 242 removed outlier: 3.544A pdb=" N MET e 233 " --> pdb=" O LEU e 229 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ARG e 242 " --> pdb=" O LEU e 238 " (cutoff:3.500A) Processing helix chain 'e' and resid 248 through 259 removed outlier: 3.570A pdb=" N MET e 253 " --> pdb=" O ARG e 249 " (cutoff:3.500A) Processing helix chain 'e' and resid 266 through 277 removed outlier: 3.641A pdb=" N LEU e 271 " --> pdb=" O ALA e 267 " (cutoff:3.500A) removed outlier: 5.758A pdb=" N THR e 272 " --> pdb=" O SER e 268 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ILE e 273 " --> pdb=" O PHE e 269 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N LYS e 274 " --> pdb=" O ILE e 270 " (cutoff:3.500A) Processing helix chain 'e' and resid 286 through 307 removed outlier: 4.465A pdb=" N GLY e 291 " --> pdb=" O HIS e 287 " (cutoff:3.500A) removed outlier: 4.812A pdb=" N GLU e 292 " --> pdb=" O GLU e 288 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N SER e 294 " --> pdb=" O ASP e 290 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N THR e 295 " --> pdb=" O GLY e 291 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N GLU e 297 " --> pdb=" O LEU e 293 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N SER e 298 " --> pdb=" O SER e 294 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N LEU e 302 " --> pdb=" O SER e 298 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N TYR e 303 " --> pdb=" O LEU e 299 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLN e 304 " --> pdb=" O MET e 300 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N MET e 306 " --> pdb=" O LEU e 302 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLY e 307 " --> pdb=" O TYR e 303 " (cutoff:3.500A) Processing helix chain 'e' and resid 317 through 321 removed outlier: 4.284A pdb=" N ILE e 320 " --> pdb=" O GLU e 317 " (cutoff:3.500A) Processing helix chain 'e' and resid 329 through 340 Processing helix chain 'e' and resid 358 through 373 removed outlier: 3.880A pdb=" N LEU e 364 " --> pdb=" O ALA e 360 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N GLN e 366 " --> pdb=" O PHE e 362 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N VAL e 369 " --> pdb=" O GLY e 365 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ARG e 370 " --> pdb=" O GLN e 366 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N ALA e 373 " --> pdb=" O VAL e 369 " (cutoff:3.500A) Processing helix chain 'g' and resid 2 through 11 Processing helix chain 'g' and resid 12 through 15 Processing helix chain 'g' and resid 47 through 60 removed outlier: 4.021A pdb=" N ASP g 53 " --> pdb=" O SER g 49 " (cutoff:3.500A) Processing helix chain 'g' and resid 65 through 78 Processing helix chain 'g' and resid 83 through 92 removed outlier: 3.595A pdb=" N GLN g 89 " --> pdb=" O GLY g 85 " (cutoff:3.500A) Processing helix chain 'g' and resid 162 through 180 removed outlier: 4.022A pdb=" N ILE g 170 " --> pdb=" O ILE g 166 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N GLN g 173 " --> pdb=" O THR g 169 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N VAL g 176 " --> pdb=" O ALA g 172 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N VAL g 178 " --> pdb=" O ILE g 174 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N ALA g 179 " --> pdb=" O TRP g 175 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LYS g 180 " --> pdb=" O VAL g 176 " (cutoff:3.500A) Processing helix chain 'g' and resid 192 through 198 removed outlier: 3.680A pdb=" N LYS g 198 " --> pdb=" O ARG g 194 " (cutoff:3.500A) Processing helix chain 'g' and resid 212 through 226 removed outlier: 3.603A pdb=" N VAL g 219 " --> pdb=" O TRP g 215 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ARG g 222 " --> pdb=" O VAL g 218 " (cutoff:3.500A) Processing helix chain 'g' and resid 227 through 242 removed outlier: 3.545A pdb=" N MET g 233 " --> pdb=" O LEU g 229 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ARG g 242 " --> pdb=" O LEU g 238 " (cutoff:3.500A) Processing helix chain 'g' and resid 248 through 259 removed outlier: 3.571A pdb=" N MET g 253 " --> pdb=" O ARG g 249 " (cutoff:3.500A) Processing helix chain 'g' and resid 266 through 277 removed outlier: 3.642A pdb=" N LEU g 271 " --> pdb=" O ALA g 267 " (cutoff:3.500A) removed outlier: 5.758A pdb=" N THR g 272 " --> pdb=" O SER g 268 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ILE g 273 " --> pdb=" O PHE g 269 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N LYS g 274 " --> pdb=" O ILE g 270 " (cutoff:3.500A) Processing helix chain 'g' and resid 286 through 307 removed outlier: 4.465A pdb=" N GLY g 291 " --> pdb=" O HIS g 287 " (cutoff:3.500A) removed outlier: 4.812A pdb=" N GLU g 292 " --> pdb=" O GLU g 288 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N SER g 294 " --> pdb=" O ASP g 290 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N THR g 295 " --> pdb=" O GLY g 291 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N GLU g 297 " --> pdb=" O LEU g 293 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N SER g 298 " --> pdb=" O SER g 294 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N LEU g 302 " --> pdb=" O SER g 298 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N TYR g 303 " --> pdb=" O LEU g 299 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLN g 304 " --> pdb=" O MET g 300 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N MET g 306 " --> pdb=" O LEU g 302 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLY g 307 " --> pdb=" O TYR g 303 " (cutoff:3.500A) Processing helix chain 'g' and resid 317 through 321 removed outlier: 4.285A pdb=" N ILE g 320 " --> pdb=" O GLU g 317 " (cutoff:3.500A) Processing helix chain 'g' and resid 329 through 340 Processing helix chain 'g' and resid 358 through 373 removed outlier: 3.879A pdb=" N LEU g 364 " --> pdb=" O ALA g 360 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N GLN g 366 " --> pdb=" O PHE g 362 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N VAL g 369 " --> pdb=" O GLY g 365 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ARG g 370 " --> pdb=" O GLN g 366 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ALA g 373 " --> pdb=" O VAL g 369 " (cutoff:3.500A) Processing helix chain 'i' and resid 2 through 11 Processing helix chain 'i' and resid 12 through 15 Processing helix chain 'i' and resid 47 through 60 removed outlier: 4.021A pdb=" N ASP i 53 " --> pdb=" O SER i 49 " (cutoff:3.500A) Processing helix chain 'i' and resid 65 through 78 Processing helix chain 'i' and resid 83 through 92 removed outlier: 3.594A pdb=" N GLN i 89 " --> pdb=" O GLY i 85 " (cutoff:3.500A) Processing helix chain 'i' and resid 162 through 180 removed outlier: 4.022A pdb=" N ILE i 170 " --> pdb=" O ILE i 166 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N GLN i 173 " --> pdb=" O THR i 169 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N VAL i 176 " --> pdb=" O ALA i 172 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N VAL i 178 " --> pdb=" O ILE i 174 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N ALA i 179 " --> pdb=" O TRP i 175 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LYS i 180 " --> pdb=" O VAL i 176 " (cutoff:3.500A) Processing helix chain 'i' and resid 192 through 198 removed outlier: 3.680A pdb=" N LYS i 198 " --> pdb=" O ARG i 194 " (cutoff:3.500A) Processing helix chain 'i' and resid 212 through 226 removed outlier: 3.604A pdb=" N VAL i 219 " --> pdb=" O TRP i 215 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ARG i 222 " --> pdb=" O VAL i 218 " (cutoff:3.500A) Processing helix chain 'i' and resid 227 through 242 removed outlier: 3.545A pdb=" N MET i 233 " --> pdb=" O LEU i 229 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ARG i 242 " --> pdb=" O LEU i 238 " (cutoff:3.500A) Processing helix chain 'i' and resid 248 through 259 removed outlier: 3.571A pdb=" N MET i 253 " --> pdb=" O ARG i 249 " (cutoff:3.500A) Processing helix chain 'i' and resid 266 through 277 removed outlier: 3.641A pdb=" N LEU i 271 " --> pdb=" O ALA i 267 " (cutoff:3.500A) removed outlier: 5.759A pdb=" N THR i 272 " --> pdb=" O SER i 268 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ILE i 273 " --> pdb=" O PHE i 269 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N LYS i 274 " --> pdb=" O ILE i 270 " (cutoff:3.500A) Processing helix chain 'i' and resid 286 through 307 removed outlier: 4.465A pdb=" N GLY i 291 " --> pdb=" O HIS i 287 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N GLU i 292 " --> pdb=" O GLU i 288 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N SER i 294 " --> pdb=" O ASP i 290 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N THR i 295 " --> pdb=" O GLY i 291 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N GLU i 297 " --> pdb=" O LEU i 293 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N SER i 298 " --> pdb=" O SER i 294 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N LEU i 302 " --> pdb=" O SER i 298 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N TYR i 303 " --> pdb=" O LEU i 299 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N GLN i 304 " --> pdb=" O MET i 300 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N MET i 306 " --> pdb=" O LEU i 302 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLY i 307 " --> pdb=" O TYR i 303 " (cutoff:3.500A) Processing helix chain 'i' and resid 317 through 321 removed outlier: 4.284A pdb=" N ILE i 320 " --> pdb=" O GLU i 317 " (cutoff:3.500A) Processing helix chain 'i' and resid 329 through 340 Processing helix chain 'i' and resid 358 through 373 removed outlier: 3.879A pdb=" N LEU i 364 " --> pdb=" O ALA i 360 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLN i 366 " --> pdb=" O PHE i 362 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N VAL i 369 " --> pdb=" O GLY i 365 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ARG i 370 " --> pdb=" O GLN i 366 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N ALA i 373 " --> pdb=" O VAL i 369 " (cutoff:3.500A) Processing helix chain 'k' and resid 2 through 11 Processing helix chain 'k' and resid 12 through 15 Processing helix chain 'k' and resid 47 through 60 removed outlier: 4.021A pdb=" N ASP k 53 " --> pdb=" O SER k 49 " (cutoff:3.500A) Processing helix chain 'k' and resid 65 through 78 Processing helix chain 'k' and resid 83 through 92 removed outlier: 3.595A pdb=" N GLN k 89 " --> pdb=" O GLY k 85 " (cutoff:3.500A) Processing helix chain 'k' and resid 162 through 180 removed outlier: 4.022A pdb=" N ILE k 170 " --> pdb=" O ILE k 166 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N GLN k 173 " --> pdb=" O THR k 169 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N VAL k 176 " --> pdb=" O ALA k 172 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N VAL k 178 " --> pdb=" O ILE k 174 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N ALA k 179 " --> pdb=" O TRP k 175 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N LYS k 180 " --> pdb=" O VAL k 176 " (cutoff:3.500A) Processing helix chain 'k' and resid 192 through 198 removed outlier: 3.680A pdb=" N LYS k 198 " --> pdb=" O ARG k 194 " (cutoff:3.500A) Processing helix chain 'k' and resid 212 through 226 removed outlier: 3.603A pdb=" N VAL k 219 " --> pdb=" O TRP k 215 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ARG k 222 " --> pdb=" O VAL k 218 " (cutoff:3.500A) Processing helix chain 'k' and resid 227 through 242 removed outlier: 3.545A pdb=" N MET k 233 " --> pdb=" O LEU k 229 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ARG k 242 " --> pdb=" O LEU k 238 " (cutoff:3.500A) Processing helix chain 'k' and resid 248 through 259 removed outlier: 3.571A pdb=" N MET k 253 " --> pdb=" O ARG k 249 " (cutoff:3.500A) Processing helix chain 'k' and resid 266 through 277 removed outlier: 3.642A pdb=" N LEU k 271 " --> pdb=" O ALA k 267 " (cutoff:3.500A) removed outlier: 5.758A pdb=" N THR k 272 " --> pdb=" O SER k 268 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ILE k 273 " --> pdb=" O PHE k 269 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N LYS k 274 " --> pdb=" O ILE k 270 " (cutoff:3.500A) Processing helix chain 'k' and resid 286 through 307 removed outlier: 4.465A pdb=" N GLY k 291 " --> pdb=" O HIS k 287 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N GLU k 292 " --> pdb=" O GLU k 288 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N SER k 294 " --> pdb=" O ASP k 290 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N THR k 295 " --> pdb=" O GLY k 291 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N GLU k 297 " --> pdb=" O LEU k 293 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N SER k 298 " --> pdb=" O SER k 294 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N LEU k 302 " --> pdb=" O SER k 298 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N TYR k 303 " --> pdb=" O LEU k 299 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N GLN k 304 " --> pdb=" O MET k 300 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N MET k 306 " --> pdb=" O LEU k 302 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLY k 307 " --> pdb=" O TYR k 303 " (cutoff:3.500A) Processing helix chain 'k' and resid 317 through 321 removed outlier: 4.285A pdb=" N ILE k 320 " --> pdb=" O GLU k 317 " (cutoff:3.500A) Processing helix chain 'k' and resid 329 through 340 Processing helix chain 'k' and resid 358 through 373 removed outlier: 3.879A pdb=" N LEU k 364 " --> pdb=" O ALA k 360 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLN k 366 " --> pdb=" O PHE k 362 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N VAL k 369 " --> pdb=" O GLY k 365 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ARG k 370 " --> pdb=" O GLN k 366 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N ALA k 373 " --> pdb=" O VAL k 369 " (cutoff:3.500A) Processing helix chain 'm' and resid 2 through 11 Processing helix chain 'm' and resid 12 through 15 Processing helix chain 'm' and resid 47 through 60 removed outlier: 4.021A pdb=" N ASP m 53 " --> pdb=" O SER m 49 " (cutoff:3.500A) Processing helix chain 'm' and resid 65 through 78 Processing helix chain 'm' and resid 83 through 92 removed outlier: 3.594A pdb=" N GLN m 89 " --> pdb=" O GLY m 85 " (cutoff:3.500A) Processing helix chain 'm' and resid 162 through 180 removed outlier: 4.022A pdb=" N ILE m 170 " --> pdb=" O ILE m 166 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N GLN m 173 " --> pdb=" O THR m 169 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N VAL m 176 " --> pdb=" O ALA m 172 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N VAL m 178 " --> pdb=" O ILE m 174 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N ALA m 179 " --> pdb=" O TRP m 175 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LYS m 180 " --> pdb=" O VAL m 176 " (cutoff:3.500A) Processing helix chain 'm' and resid 192 through 198 removed outlier: 3.680A pdb=" N LYS m 198 " --> pdb=" O ARG m 194 " (cutoff:3.500A) Processing helix chain 'm' and resid 212 through 226 removed outlier: 3.603A pdb=" N VAL m 219 " --> pdb=" O TRP m 215 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ARG m 222 " --> pdb=" O VAL m 218 " (cutoff:3.500A) Processing helix chain 'm' and resid 227 through 242 removed outlier: 3.545A pdb=" N MET m 233 " --> pdb=" O LEU m 229 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ARG m 242 " --> pdb=" O LEU m 238 " (cutoff:3.500A) Processing helix chain 'm' and resid 248 through 259 removed outlier: 3.571A pdb=" N MET m 253 " --> pdb=" O ARG m 249 " (cutoff:3.500A) Processing helix chain 'm' and resid 266 through 277 removed outlier: 3.642A pdb=" N LEU m 271 " --> pdb=" O ALA m 267 " (cutoff:3.500A) removed outlier: 5.758A pdb=" N THR m 272 " --> pdb=" O SER m 268 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ILE m 273 " --> pdb=" O PHE m 269 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N LYS m 274 " --> pdb=" O ILE m 270 " (cutoff:3.500A) Processing helix chain 'm' and resid 286 through 307 removed outlier: 4.465A pdb=" N GLY m 291 " --> pdb=" O HIS m 287 " (cutoff:3.500A) removed outlier: 4.812A pdb=" N GLU m 292 " --> pdb=" O GLU m 288 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N SER m 294 " --> pdb=" O ASP m 290 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N THR m 295 " --> pdb=" O GLY m 291 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N GLU m 297 " --> pdb=" O LEU m 293 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N SER m 298 " --> pdb=" O SER m 294 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N LEU m 302 " --> pdb=" O SER m 298 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N TYR m 303 " --> pdb=" O LEU m 299 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLN m 304 " --> pdb=" O MET m 300 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N MET m 306 " --> pdb=" O LEU m 302 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLY m 307 " --> pdb=" O TYR m 303 " (cutoff:3.500A) Processing helix chain 'm' and resid 317 through 321 removed outlier: 4.284A pdb=" N ILE m 320 " --> pdb=" O GLU m 317 " (cutoff:3.500A) Processing helix chain 'm' and resid 329 through 340 Processing helix chain 'm' and resid 358 through 373 removed outlier: 3.878A pdb=" N LEU m 364 " --> pdb=" O ALA m 360 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N GLN m 366 " --> pdb=" O PHE m 362 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N VAL m 369 " --> pdb=" O GLY m 365 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ARG m 370 " --> pdb=" O GLN m 366 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N ALA m 373 " --> pdb=" O VAL m 369 " (cutoff:3.500A) Processing helix chain 'o' and resid 2 through 11 Processing helix chain 'o' and resid 12 through 15 Processing helix chain 'o' and resid 47 through 60 removed outlier: 4.021A pdb=" N ASP o 53 " --> pdb=" O SER o 49 " (cutoff:3.500A) Processing helix chain 'o' and resid 65 through 78 Processing helix chain 'o' and resid 83 through 92 removed outlier: 3.594A pdb=" N GLN o 89 " --> pdb=" O GLY o 85 " (cutoff:3.500A) Processing helix chain 'o' and resid 162 through 180 removed outlier: 4.022A pdb=" N ILE o 170 " --> pdb=" O ILE o 166 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N GLN o 173 " --> pdb=" O THR o 169 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N VAL o 176 " --> pdb=" O ALA o 172 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N VAL o 178 " --> pdb=" O ILE o 174 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N ALA o 179 " --> pdb=" O TRP o 175 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N LYS o 180 " --> pdb=" O VAL o 176 " (cutoff:3.500A) Processing helix chain 'o' and resid 192 through 198 removed outlier: 3.680A pdb=" N LYS o 198 " --> pdb=" O ARG o 194 " (cutoff:3.500A) Processing helix chain 'o' and resid 212 through 226 removed outlier: 3.603A pdb=" N VAL o 219 " --> pdb=" O TRP o 215 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ARG o 222 " --> pdb=" O VAL o 218 " (cutoff:3.500A) Processing helix chain 'o' and resid 227 through 242 removed outlier: 3.546A pdb=" N MET o 233 " --> pdb=" O LEU o 229 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ARG o 242 " --> pdb=" O LEU o 238 " (cutoff:3.500A) Processing helix chain 'o' and resid 248 through 259 removed outlier: 3.571A pdb=" N MET o 253 " --> pdb=" O ARG o 249 " (cutoff:3.500A) Processing helix chain 'o' and resid 266 through 277 removed outlier: 3.641A pdb=" N LEU o 271 " --> pdb=" O ALA o 267 " (cutoff:3.500A) removed outlier: 5.758A pdb=" N THR o 272 " --> pdb=" O SER o 268 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ILE o 273 " --> pdb=" O PHE o 269 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N LYS o 274 " --> pdb=" O ILE o 270 " (cutoff:3.500A) Processing helix chain 'o' and resid 286 through 307 removed outlier: 4.465A pdb=" N GLY o 291 " --> pdb=" O HIS o 287 " (cutoff:3.500A) removed outlier: 4.812A pdb=" N GLU o 292 " --> pdb=" O GLU o 288 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N SER o 294 " --> pdb=" O ASP o 290 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N THR o 295 " --> pdb=" O GLY o 291 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N GLU o 297 " --> pdb=" O LEU o 293 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N SER o 298 " --> pdb=" O SER o 294 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N LEU o 302 " --> pdb=" O SER o 298 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N TYR o 303 " --> pdb=" O LEU o 299 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLN o 304 " --> pdb=" O MET o 300 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N MET o 306 " --> pdb=" O LEU o 302 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLY o 307 " --> pdb=" O TYR o 303 " (cutoff:3.500A) Processing helix chain 'o' and resid 317 through 321 removed outlier: 4.284A pdb=" N ILE o 320 " --> pdb=" O GLU o 317 " (cutoff:3.500A) Processing helix chain 'o' and resid 329 through 340 Processing helix chain 'o' and resid 358 through 373 removed outlier: 3.880A pdb=" N LEU o 364 " --> pdb=" O ALA o 360 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLN o 366 " --> pdb=" O PHE o 362 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N VAL o 369 " --> pdb=" O GLY o 365 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ARG o 370 " --> pdb=" O GLN o 366 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N ALA o 373 " --> pdb=" O VAL o 369 " (cutoff:3.500A) Processing helix chain 'q' and resid 2 through 11 Processing helix chain 'q' and resid 12 through 15 Processing helix chain 'q' and resid 47 through 60 removed outlier: 4.021A pdb=" N ASP q 53 " --> pdb=" O SER q 49 " (cutoff:3.500A) Processing helix chain 'q' and resid 65 through 78 Processing helix chain 'q' and resid 83 through 92 removed outlier: 3.595A pdb=" N GLN q 89 " --> pdb=" O GLY q 85 " (cutoff:3.500A) Processing helix chain 'q' and resid 162 through 180 removed outlier: 4.023A pdb=" N ILE q 170 " --> pdb=" O ILE q 166 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N GLN q 173 " --> pdb=" O THR q 169 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N VAL q 176 " --> pdb=" O ALA q 172 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL q 178 " --> pdb=" O ILE q 174 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N ALA q 179 " --> pdb=" O TRP q 175 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LYS q 180 " --> pdb=" O VAL q 176 " (cutoff:3.500A) Processing helix chain 'q' and resid 192 through 198 removed outlier: 3.681A pdb=" N LYS q 198 " --> pdb=" O ARG q 194 " (cutoff:3.500A) Processing helix chain 'q' and resid 212 through 226 removed outlier: 3.603A pdb=" N VAL q 219 " --> pdb=" O TRP q 215 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ARG q 222 " --> pdb=" O VAL q 218 " (cutoff:3.500A) Processing helix chain 'q' and resid 227 through 242 removed outlier: 3.545A pdb=" N MET q 233 " --> pdb=" O LEU q 229 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ARG q 242 " --> pdb=" O LEU q 238 " (cutoff:3.500A) Processing helix chain 'q' and resid 248 through 259 removed outlier: 3.571A pdb=" N MET q 253 " --> pdb=" O ARG q 249 " (cutoff:3.500A) Processing helix chain 'q' and resid 266 through 277 removed outlier: 3.642A pdb=" N LEU q 271 " --> pdb=" O ALA q 267 " (cutoff:3.500A) removed outlier: 5.758A pdb=" N THR q 272 " --> pdb=" O SER q 268 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ILE q 273 " --> pdb=" O PHE q 269 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N LYS q 274 " --> pdb=" O ILE q 270 " (cutoff:3.500A) Processing helix chain 'q' and resid 286 through 307 removed outlier: 4.465A pdb=" N GLY q 291 " --> pdb=" O HIS q 287 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N GLU q 292 " --> pdb=" O GLU q 288 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N SER q 294 " --> pdb=" O ASP q 290 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N THR q 295 " --> pdb=" O GLY q 291 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N GLU q 297 " --> pdb=" O LEU q 293 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N SER q 298 " --> pdb=" O SER q 294 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N LEU q 302 " --> pdb=" O SER q 298 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N TYR q 303 " --> pdb=" O LEU q 299 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLN q 304 " --> pdb=" O MET q 300 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N MET q 306 " --> pdb=" O LEU q 302 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLY q 307 " --> pdb=" O TYR q 303 " (cutoff:3.500A) Processing helix chain 'q' and resid 317 through 321 removed outlier: 4.285A pdb=" N ILE q 320 " --> pdb=" O GLU q 317 " (cutoff:3.500A) Processing helix chain 'q' and resid 329 through 340 Processing helix chain 'q' and resid 358 through 373 removed outlier: 3.879A pdb=" N LEU q 364 " --> pdb=" O ALA q 360 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLN q 366 " --> pdb=" O PHE q 362 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N VAL q 369 " --> pdb=" O GLY q 365 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ARG q 370 " --> pdb=" O GLN q 366 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ALA q 373 " --> pdb=" O VAL q 369 " (cutoff:3.500A) Processing helix chain 's' and resid 2 through 11 Processing helix chain 's' and resid 12 through 15 Processing helix chain 's' and resid 47 through 60 removed outlier: 4.021A pdb=" N ASP s 53 " --> pdb=" O SER s 49 " (cutoff:3.500A) Processing helix chain 's' and resid 65 through 78 Processing helix chain 's' and resid 83 through 92 removed outlier: 3.593A pdb=" N GLN s 89 " --> pdb=" O GLY s 85 " (cutoff:3.500A) Processing helix chain 's' and resid 162 through 180 removed outlier: 4.023A pdb=" N ILE s 170 " --> pdb=" O ILE s 166 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N GLN s 173 " --> pdb=" O THR s 169 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N VAL s 176 " --> pdb=" O ALA s 172 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N VAL s 178 " --> pdb=" O ILE s 174 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N ALA s 179 " --> pdb=" O TRP s 175 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N LYS s 180 " --> pdb=" O VAL s 176 " (cutoff:3.500A) Processing helix chain 's' and resid 192 through 198 removed outlier: 3.680A pdb=" N LYS s 198 " --> pdb=" O ARG s 194 " (cutoff:3.500A) Processing helix chain 's' and resid 212 through 226 removed outlier: 3.603A pdb=" N VAL s 219 " --> pdb=" O TRP s 215 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ARG s 222 " --> pdb=" O VAL s 218 " (cutoff:3.500A) Processing helix chain 's' and resid 227 through 242 removed outlier: 3.545A pdb=" N MET s 233 " --> pdb=" O LEU s 229 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ARG s 242 " --> pdb=" O LEU s 238 " (cutoff:3.500A) Processing helix chain 's' and resid 248 through 259 removed outlier: 3.571A pdb=" N MET s 253 " --> pdb=" O ARG s 249 " (cutoff:3.500A) Processing helix chain 's' and resid 266 through 277 removed outlier: 3.642A pdb=" N LEU s 271 " --> pdb=" O ALA s 267 " (cutoff:3.500A) removed outlier: 5.758A pdb=" N THR s 272 " --> pdb=" O SER s 268 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ILE s 273 " --> pdb=" O PHE s 269 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N LYS s 274 " --> pdb=" O ILE s 270 " (cutoff:3.500A) Processing helix chain 's' and resid 286 through 307 removed outlier: 4.465A pdb=" N GLY s 291 " --> pdb=" O HIS s 287 " (cutoff:3.500A) removed outlier: 4.812A pdb=" N GLU s 292 " --> pdb=" O GLU s 288 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N SER s 294 " --> pdb=" O ASP s 290 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N THR s 295 " --> pdb=" O GLY s 291 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N GLU s 297 " --> pdb=" O LEU s 293 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N SER s 298 " --> pdb=" O SER s 294 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N LEU s 302 " --> pdb=" O SER s 298 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N TYR s 303 " --> pdb=" O LEU s 299 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N GLN s 304 " --> pdb=" O MET s 300 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N MET s 306 " --> pdb=" O LEU s 302 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLY s 307 " --> pdb=" O TYR s 303 " (cutoff:3.500A) Processing helix chain 's' and resid 317 through 321 removed outlier: 4.285A pdb=" N ILE s 320 " --> pdb=" O GLU s 317 " (cutoff:3.500A) Processing helix chain 's' and resid 329 through 340 Processing helix chain 's' and resid 358 through 373 removed outlier: 3.879A pdb=" N LEU s 364 " --> pdb=" O ALA s 360 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLN s 366 " --> pdb=" O PHE s 362 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N VAL s 369 " --> pdb=" O GLY s 365 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ARG s 370 " --> pdb=" O GLN s 366 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N ALA s 373 " --> pdb=" O VAL s 369 " (cutoff:3.500A) Processing helix chain 'u' and resid 2 through 11 Processing helix chain 'u' and resid 12 through 15 Processing helix chain 'u' and resid 47 through 60 removed outlier: 4.022A pdb=" N ASP u 53 " --> pdb=" O SER u 49 " (cutoff:3.500A) Processing helix chain 'u' and resid 65 through 78 Processing helix chain 'u' and resid 83 through 92 removed outlier: 3.594A pdb=" N GLN u 89 " --> pdb=" O GLY u 85 " (cutoff:3.500A) Processing helix chain 'u' and resid 162 through 180 removed outlier: 4.022A pdb=" N ILE u 170 " --> pdb=" O ILE u 166 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N GLN u 173 " --> pdb=" O THR u 169 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N VAL u 176 " --> pdb=" O ALA u 172 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N VAL u 178 " --> pdb=" O ILE u 174 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N ALA u 179 " --> pdb=" O TRP u 175 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LYS u 180 " --> pdb=" O VAL u 176 " (cutoff:3.500A) Processing helix chain 'u' and resid 192 through 198 removed outlier: 3.680A pdb=" N LYS u 198 " --> pdb=" O ARG u 194 " (cutoff:3.500A) Processing helix chain 'u' and resid 212 through 226 removed outlier: 3.604A pdb=" N VAL u 219 " --> pdb=" O TRP u 215 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ARG u 222 " --> pdb=" O VAL u 218 " (cutoff:3.500A) Processing helix chain 'u' and resid 227 through 242 removed outlier: 3.545A pdb=" N MET u 233 " --> pdb=" O LEU u 229 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ARG u 242 " --> pdb=" O LEU u 238 " (cutoff:3.500A) Processing helix chain 'u' and resid 248 through 259 removed outlier: 3.570A pdb=" N MET u 253 " --> pdb=" O ARG u 249 " (cutoff:3.500A) Processing helix chain 'u' and resid 266 through 277 removed outlier: 3.642A pdb=" N LEU u 271 " --> pdb=" O ALA u 267 " (cutoff:3.500A) removed outlier: 5.758A pdb=" N THR u 272 " --> pdb=" O SER u 268 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ILE u 273 " --> pdb=" O PHE u 269 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N LYS u 274 " --> pdb=" O ILE u 270 " (cutoff:3.500A) Processing helix chain 'u' and resid 286 through 307 removed outlier: 4.465A pdb=" N GLY u 291 " --> pdb=" O HIS u 287 " (cutoff:3.500A) removed outlier: 4.812A pdb=" N GLU u 292 " --> pdb=" O GLU u 288 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N SER u 294 " --> pdb=" O ASP u 290 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N THR u 295 " --> pdb=" O GLY u 291 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N GLU u 297 " --> pdb=" O LEU u 293 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N SER u 298 " --> pdb=" O SER u 294 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N LEU u 302 " --> pdb=" O SER u 298 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N TYR u 303 " --> pdb=" O LEU u 299 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N GLN u 304 " --> pdb=" O MET u 300 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N MET u 306 " --> pdb=" O LEU u 302 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLY u 307 " --> pdb=" O TYR u 303 " (cutoff:3.500A) Processing helix chain 'u' and resid 317 through 321 removed outlier: 4.285A pdb=" N ILE u 320 " --> pdb=" O GLU u 317 " (cutoff:3.500A) Processing helix chain 'u' and resid 329 through 340 Processing helix chain 'u' and resid 358 through 373 removed outlier: 3.879A pdb=" N LEU u 364 " --> pdb=" O ALA u 360 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLN u 366 " --> pdb=" O PHE u 362 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N VAL u 369 " --> pdb=" O GLY u 365 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ARG u 370 " --> pdb=" O GLN u 366 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N ALA u 373 " --> pdb=" O VAL u 369 " (cutoff:3.500A) Processing helix chain 'w' and resid 2 through 11 Processing helix chain 'w' and resid 12 through 15 Processing helix chain 'w' and resid 47 through 60 removed outlier: 4.021A pdb=" N ASP w 53 " --> pdb=" O SER w 49 " (cutoff:3.500A) Processing helix chain 'w' and resid 65 through 78 Processing helix chain 'w' and resid 83 through 92 removed outlier: 3.594A pdb=" N GLN w 89 " --> pdb=" O GLY w 85 " (cutoff:3.500A) Processing helix chain 'w' and resid 162 through 180 removed outlier: 4.022A pdb=" N ILE w 170 " --> pdb=" O ILE w 166 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N GLN w 173 " --> pdb=" O THR w 169 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N VAL w 176 " --> pdb=" O ALA w 172 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N VAL w 178 " --> pdb=" O ILE w 174 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N ALA w 179 " --> pdb=" O TRP w 175 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N LYS w 180 " --> pdb=" O VAL w 176 " (cutoff:3.500A) Processing helix chain 'w' and resid 192 through 198 removed outlier: 3.681A pdb=" N LYS w 198 " --> pdb=" O ARG w 194 " (cutoff:3.500A) Processing helix chain 'w' and resid 212 through 226 removed outlier: 3.603A pdb=" N VAL w 219 " --> pdb=" O TRP w 215 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ARG w 222 " --> pdb=" O VAL w 218 " (cutoff:3.500A) Processing helix chain 'w' and resid 227 through 242 removed outlier: 3.545A pdb=" N MET w 233 " --> pdb=" O LEU w 229 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ARG w 242 " --> pdb=" O LEU w 238 " (cutoff:3.500A) Processing helix chain 'w' and resid 248 through 259 removed outlier: 3.571A pdb=" N MET w 253 " --> pdb=" O ARG w 249 " (cutoff:3.500A) Processing helix chain 'w' and resid 266 through 277 removed outlier: 3.642A pdb=" N LEU w 271 " --> pdb=" O ALA w 267 " (cutoff:3.500A) removed outlier: 5.758A pdb=" N THR w 272 " --> pdb=" O SER w 268 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ILE w 273 " --> pdb=" O PHE w 269 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N LYS w 274 " --> pdb=" O ILE w 270 " (cutoff:3.500A) Processing helix chain 'w' and resid 286 through 307 removed outlier: 4.465A pdb=" N GLY w 291 " --> pdb=" O HIS w 287 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N GLU w 292 " --> pdb=" O GLU w 288 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N SER w 294 " --> pdb=" O ASP w 290 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N THR w 295 " --> pdb=" O GLY w 291 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N GLU w 297 " --> pdb=" O LEU w 293 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N SER w 298 " --> pdb=" O SER w 294 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N LEU w 302 " --> pdb=" O SER w 298 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N TYR w 303 " --> pdb=" O LEU w 299 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N GLN w 304 " --> pdb=" O MET w 300 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N MET w 306 " --> pdb=" O LEU w 302 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLY w 307 " --> pdb=" O TYR w 303 " (cutoff:3.500A) Processing helix chain 'w' and resid 317 through 321 removed outlier: 4.284A pdb=" N ILE w 320 " --> pdb=" O GLU w 317 " (cutoff:3.500A) Processing helix chain 'w' and resid 329 through 340 Processing helix chain 'w' and resid 358 through 373 removed outlier: 3.879A pdb=" N LEU w 364 " --> pdb=" O ALA w 360 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLN w 366 " --> pdb=" O PHE w 362 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N VAL w 369 " --> pdb=" O GLY w 365 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ARG w 370 " --> pdb=" O GLN w 366 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ALA w 373 " --> pdb=" O VAL w 369 " (cutoff:3.500A) Processing helix chain 'y' and resid 2 through 11 Processing helix chain 'y' and resid 12 through 15 Processing helix chain 'y' and resid 47 through 60 removed outlier: 4.021A pdb=" N ASP y 53 " --> pdb=" O SER y 49 " (cutoff:3.500A) Processing helix chain 'y' and resid 65 through 78 Processing helix chain 'y' and resid 83 through 92 removed outlier: 3.595A pdb=" N GLN y 89 " --> pdb=" O GLY y 85 " (cutoff:3.500A) Processing helix chain 'y' and resid 162 through 180 removed outlier: 4.022A pdb=" N ILE y 170 " --> pdb=" O ILE y 166 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N GLN y 173 " --> pdb=" O THR y 169 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N VAL y 176 " --> pdb=" O ALA y 172 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N VAL y 178 " --> pdb=" O ILE y 174 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N ALA y 179 " --> pdb=" O TRP y 175 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N LYS y 180 " --> pdb=" O VAL y 176 " (cutoff:3.500A) Processing helix chain 'y' and resid 192 through 198 removed outlier: 3.681A pdb=" N LYS y 198 " --> pdb=" O ARG y 194 " (cutoff:3.500A) Processing helix chain 'y' and resid 212 through 226 removed outlier: 3.604A pdb=" N VAL y 219 " --> pdb=" O TRP y 215 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ARG y 222 " --> pdb=" O VAL y 218 " (cutoff:3.500A) Processing helix chain 'y' and resid 227 through 242 removed outlier: 3.544A pdb=" N MET y 233 " --> pdb=" O LEU y 229 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ARG y 242 " --> pdb=" O LEU y 238 " (cutoff:3.500A) Processing helix chain 'y' and resid 248 through 259 removed outlier: 3.570A pdb=" N MET y 253 " --> pdb=" O ARG y 249 " (cutoff:3.500A) Processing helix chain 'y' and resid 266 through 277 removed outlier: 3.642A pdb=" N LEU y 271 " --> pdb=" O ALA y 267 " (cutoff:3.500A) removed outlier: 5.759A pdb=" N THR y 272 " --> pdb=" O SER y 268 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ILE y 273 " --> pdb=" O PHE y 269 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N LYS y 274 " --> pdb=" O ILE y 270 " (cutoff:3.500A) Processing helix chain 'y' and resid 286 through 307 removed outlier: 4.465A pdb=" N GLY y 291 " --> pdb=" O HIS y 287 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N GLU y 292 " --> pdb=" O GLU y 288 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N SER y 294 " --> pdb=" O ASP y 290 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N THR y 295 " --> pdb=" O GLY y 291 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N GLU y 297 " --> pdb=" O LEU y 293 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N SER y 298 " --> pdb=" O SER y 294 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N LEU y 302 " --> pdb=" O SER y 298 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N TYR y 303 " --> pdb=" O LEU y 299 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N GLN y 304 " --> pdb=" O MET y 300 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N MET y 306 " --> pdb=" O LEU y 302 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLY y 307 " --> pdb=" O TYR y 303 " (cutoff:3.500A) Processing helix chain 'y' and resid 317 through 321 removed outlier: 4.285A pdb=" N ILE y 320 " --> pdb=" O GLU y 317 " (cutoff:3.500A) Processing helix chain 'y' and resid 329 through 340 Processing helix chain 'y' and resid 358 through 373 removed outlier: 3.879A pdb=" N LEU y 364 " --> pdb=" O ALA y 360 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLN y 366 " --> pdb=" O PHE y 362 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N VAL y 369 " --> pdb=" O GLY y 365 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ARG y 370 " --> pdb=" O GLN y 366 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N ALA y 373 " --> pdb=" O VAL y 369 " (cutoff:3.500A) Processing helix chain 'AA' and resid 2 through 11 Processing helix chain 'AA' and resid 12 through 15 Processing helix chain 'AA' and resid 47 through 60 removed outlier: 4.021A pdb=" N ASPAA 53 " --> pdb=" O SERAA 49 " (cutoff:3.500A) Processing helix chain 'AA' and resid 65 through 78 Processing helix chain 'AA' and resid 83 through 92 removed outlier: 3.594A pdb=" N GLNAA 89 " --> pdb=" O GLYAA 85 " (cutoff:3.500A) Processing helix chain 'AA' and resid 162 through 180 removed outlier: 4.022A pdb=" N ILEAA 170 " --> pdb=" O ILEAA 166 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N GLNAA 173 " --> pdb=" O THRAA 169 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N VALAA 176 " --> pdb=" O ALAAA 172 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VALAA 178 " --> pdb=" O ILEAA 174 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N ALAAA 179 " --> pdb=" O TRPAA 175 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LYSAA 180 " --> pdb=" O VALAA 176 " (cutoff:3.500A) Processing helix chain 'AA' and resid 192 through 198 removed outlier: 3.680A pdb=" N LYSAA 198 " --> pdb=" O ARGAA 194 " (cutoff:3.500A) Processing helix chain 'AA' and resid 212 through 226 removed outlier: 3.603A pdb=" N VALAA 219 " --> pdb=" O TRPAA 215 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ARGAA 222 " --> pdb=" O VALAA 218 " (cutoff:3.500A) Processing helix chain 'AA' and resid 227 through 242 removed outlier: 3.545A pdb=" N METAA 233 " --> pdb=" O LEUAA 229 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ARGAA 242 " --> pdb=" O LEUAA 238 " (cutoff:3.500A) Processing helix chain 'AA' and resid 248 through 259 removed outlier: 3.571A pdb=" N METAA 253 " --> pdb=" O ARGAA 249 " (cutoff:3.500A) Processing helix chain 'AA' and resid 266 through 277 removed outlier: 3.641A pdb=" N LEUAA 271 " --> pdb=" O ALAAA 267 " (cutoff:3.500A) removed outlier: 5.758A pdb=" N THRAA 272 " --> pdb=" O SERAA 268 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ILEAA 273 " --> pdb=" O PHEAA 269 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N LYSAA 274 " --> pdb=" O ILEAA 270 " (cutoff:3.500A) Processing helix chain 'AA' and resid 286 through 307 removed outlier: 4.465A pdb=" N GLYAA 291 " --> pdb=" O HISAA 287 " (cutoff:3.500A) removed outlier: 4.812A pdb=" N GLUAA 292 " --> pdb=" O GLUAA 288 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N SERAA 294 " --> pdb=" O ASPAA 290 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N THRAA 295 " --> pdb=" O GLYAA 291 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N GLUAA 297 " --> pdb=" O LEUAA 293 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N SERAA 298 " --> pdb=" O SERAA 294 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N LEUAA 302 " --> pdb=" O SERAA 298 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N TYRAA 303 " --> pdb=" O LEUAA 299 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N GLNAA 304 " --> pdb=" O METAA 300 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N METAA 306 " --> pdb=" O LEUAA 302 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLYAA 307 " --> pdb=" O TYRAA 303 " (cutoff:3.500A) Processing helix chain 'AA' and resid 317 through 321 removed outlier: 4.285A pdb=" N ILEAA 320 " --> pdb=" O GLUAA 317 " (cutoff:3.500A) Processing helix chain 'AA' and resid 329 through 340 Processing helix chain 'AA' and resid 358 through 373 removed outlier: 3.880A pdb=" N LEUAA 364 " --> pdb=" O ALAAA 360 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLNAA 366 " --> pdb=" O PHEAA 362 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N VALAA 369 " --> pdb=" O GLYAA 365 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ARGAA 370 " --> pdb=" O GLNAA 366 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N ALAAA 373 " --> pdb=" O VALAA 369 " (cutoff:3.500A) Processing helix chain 'AC' and resid 2 through 11 Processing helix chain 'AC' and resid 12 through 15 Processing helix chain 'AC' and resid 47 through 60 removed outlier: 4.020A pdb=" N ASPAC 53 " --> pdb=" O SERAC 49 " (cutoff:3.500A) Processing helix chain 'AC' and resid 65 through 78 Processing helix chain 'AC' and resid 83 through 92 removed outlier: 3.594A pdb=" N GLNAC 89 " --> pdb=" O GLYAC 85 " (cutoff:3.500A) Processing helix chain 'AC' and resid 162 through 180 removed outlier: 4.022A pdb=" N ILEAC 170 " --> pdb=" O ILEAC 166 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N GLNAC 173 " --> pdb=" O THRAC 169 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N VALAC 176 " --> pdb=" O ALAAC 172 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N VALAC 178 " --> pdb=" O ILEAC 174 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N ALAAC 179 " --> pdb=" O TRPAC 175 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N LYSAC 180 " --> pdb=" O VALAC 176 " (cutoff:3.500A) Processing helix chain 'AC' and resid 192 through 198 removed outlier: 3.680A pdb=" N LYSAC 198 " --> pdb=" O ARGAC 194 " (cutoff:3.500A) Processing helix chain 'AC' and resid 212 through 226 removed outlier: 3.604A pdb=" N VALAC 219 " --> pdb=" O TRPAC 215 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ARGAC 222 " --> pdb=" O VALAC 218 " (cutoff:3.500A) Processing helix chain 'AC' and resid 227 through 242 removed outlier: 3.545A pdb=" N METAC 233 " --> pdb=" O LEUAC 229 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ARGAC 242 " --> pdb=" O LEUAC 238 " (cutoff:3.500A) Processing helix chain 'AC' and resid 248 through 259 removed outlier: 3.571A pdb=" N METAC 253 " --> pdb=" O ARGAC 249 " (cutoff:3.500A) Processing helix chain 'AC' and resid 266 through 277 removed outlier: 3.642A pdb=" N LEUAC 271 " --> pdb=" O ALAAC 267 " (cutoff:3.500A) removed outlier: 5.758A pdb=" N THRAC 272 " --> pdb=" O SERAC 268 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ILEAC 273 " --> pdb=" O PHEAC 269 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N LYSAC 274 " --> pdb=" O ILEAC 270 " (cutoff:3.500A) Processing helix chain 'AC' and resid 286 through 307 removed outlier: 4.465A pdb=" N GLYAC 291 " --> pdb=" O HISAC 287 " (cutoff:3.500A) removed outlier: 4.812A pdb=" N GLUAC 292 " --> pdb=" O GLUAC 288 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N SERAC 294 " --> pdb=" O ASPAC 290 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N THRAC 295 " --> pdb=" O GLYAC 291 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N GLUAC 297 " --> pdb=" O LEUAC 293 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N SERAC 298 " --> pdb=" O SERAC 294 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N LEUAC 302 " --> pdb=" O SERAC 298 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N TYRAC 303 " --> pdb=" O LEUAC 299 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N GLNAC 304 " --> pdb=" O METAC 300 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N METAC 306 " --> pdb=" O LEUAC 302 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLYAC 307 " --> pdb=" O TYRAC 303 " (cutoff:3.500A) Processing helix chain 'AC' and resid 317 through 321 removed outlier: 4.284A pdb=" N ILEAC 320 " --> pdb=" O GLUAC 317 " (cutoff:3.500A) Processing helix chain 'AC' and resid 329 through 340 Processing helix chain 'AC' and resid 358 through 373 removed outlier: 3.879A pdb=" N LEUAC 364 " --> pdb=" O ALAAC 360 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLNAC 366 " --> pdb=" O PHEAC 362 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N VALAC 369 " --> pdb=" O GLYAC 365 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ARGAC 370 " --> pdb=" O GLNAC 366 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N ALAAC 373 " --> pdb=" O VALAC 369 " (cutoff:3.500A) Processing helix chain 'AE' and resid 2 through 11 Processing helix chain 'AE' and resid 12 through 15 Processing helix chain 'AE' and resid 47 through 60 removed outlier: 4.021A pdb=" N ASPAE 53 " --> pdb=" O SERAE 49 " (cutoff:3.500A) Processing helix chain 'AE' and resid 65 through 78 Processing helix chain 'AE' and resid 83 through 92 removed outlier: 3.594A pdb=" N GLNAE 89 " --> pdb=" O GLYAE 85 " (cutoff:3.500A) Processing helix chain 'AE' and resid 162 through 180 removed outlier: 4.022A pdb=" N ILEAE 170 " --> pdb=" O ILEAE 166 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N GLNAE 173 " --> pdb=" O THRAE 169 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N VALAE 176 " --> pdb=" O ALAAE 172 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N VALAE 178 " --> pdb=" O ILEAE 174 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N ALAAE 179 " --> pdb=" O TRPAE 175 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N LYSAE 180 " --> pdb=" O VALAE 176 " (cutoff:3.500A) Processing helix chain 'AE' and resid 192 through 198 removed outlier: 3.681A pdb=" N LYSAE 198 " --> pdb=" O ARGAE 194 " (cutoff:3.500A) Processing helix chain 'AE' and resid 212 through 226 removed outlier: 3.604A pdb=" N VALAE 219 " --> pdb=" O TRPAE 215 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ARGAE 222 " --> pdb=" O VALAE 218 " (cutoff:3.500A) Processing helix chain 'AE' and resid 227 through 242 removed outlier: 3.545A pdb=" N METAE 233 " --> pdb=" O LEUAE 229 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ARGAE 242 " --> pdb=" O LEUAE 238 " (cutoff:3.500A) Processing helix chain 'AE' and resid 248 through 259 removed outlier: 3.571A pdb=" N METAE 253 " --> pdb=" O ARGAE 249 " (cutoff:3.500A) Processing helix chain 'AE' and resid 266 through 277 removed outlier: 3.641A pdb=" N LEUAE 271 " --> pdb=" O ALAAE 267 " (cutoff:3.500A) removed outlier: 5.758A pdb=" N THRAE 272 " --> pdb=" O SERAE 268 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ILEAE 273 " --> pdb=" O PHEAE 269 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N LYSAE 274 " --> pdb=" O ILEAE 270 " (cutoff:3.500A) Processing helix chain 'AE' and resid 286 through 307 removed outlier: 4.465A pdb=" N GLYAE 291 " --> pdb=" O HISAE 287 " (cutoff:3.500A) removed outlier: 4.812A pdb=" N GLUAE 292 " --> pdb=" O GLUAE 288 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N SERAE 294 " --> pdb=" O ASPAE 290 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N THRAE 295 " --> pdb=" O GLYAE 291 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N GLUAE 297 " --> pdb=" O LEUAE 293 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N SERAE 298 " --> pdb=" O SERAE 294 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N LEUAE 302 " --> pdb=" O SERAE 298 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N TYRAE 303 " --> pdb=" O LEUAE 299 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N GLNAE 304 " --> pdb=" O METAE 300 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N METAE 306 " --> pdb=" O LEUAE 302 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLYAE 307 " --> pdb=" O TYRAE 303 " (cutoff:3.500A) Processing helix chain 'AE' and resid 317 through 321 removed outlier: 4.285A pdb=" N ILEAE 320 " --> pdb=" O GLUAE 317 " (cutoff:3.500A) Processing helix chain 'AE' and resid 329 through 340 Processing helix chain 'AE' and resid 358 through 373 removed outlier: 3.879A pdb=" N LEUAE 364 " --> pdb=" O ALAAE 360 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLNAE 366 " --> pdb=" O PHEAE 362 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N VALAE 369 " --> pdb=" O GLYAE 365 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ARGAE 370 " --> pdb=" O GLNAE 366 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ALAAE 373 " --> pdb=" O VALAE 369 " (cutoff:3.500A) Processing helix chain 'AG' and resid 2 through 11 Processing helix chain 'AG' and resid 12 through 15 Processing helix chain 'AG' and resid 47 through 60 removed outlier: 4.020A pdb=" N ASPAG 53 " --> pdb=" O SERAG 49 " (cutoff:3.500A) Processing helix chain 'AG' and resid 65 through 78 Processing helix chain 'AG' and resid 83 through 92 removed outlier: 3.594A pdb=" N GLNAG 89 " --> pdb=" O GLYAG 85 " (cutoff:3.500A) Processing helix chain 'AG' and resid 162 through 180 removed outlier: 4.022A pdb=" N ILEAG 170 " --> pdb=" O ILEAG 166 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N GLNAG 173 " --> pdb=" O THRAG 169 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N VALAG 176 " --> pdb=" O ALAAG 172 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N VALAG 178 " --> pdb=" O ILEAG 174 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N ALAAG 179 " --> pdb=" O TRPAG 175 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N LYSAG 180 " --> pdb=" O VALAG 176 " (cutoff:3.500A) Processing helix chain 'AG' and resid 192 through 198 removed outlier: 3.680A pdb=" N LYSAG 198 " --> pdb=" O ARGAG 194 " (cutoff:3.500A) Processing helix chain 'AG' and resid 212 through 226 removed outlier: 3.604A pdb=" N VALAG 219 " --> pdb=" O TRPAG 215 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ARGAG 222 " --> pdb=" O VALAG 218 " (cutoff:3.500A) Processing helix chain 'AG' and resid 227 through 242 removed outlier: 3.546A pdb=" N METAG 233 " --> pdb=" O LEUAG 229 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ARGAG 242 " --> pdb=" O LEUAG 238 " (cutoff:3.500A) Processing helix chain 'AG' and resid 248 through 259 removed outlier: 3.571A pdb=" N METAG 253 " --> pdb=" O ARGAG 249 " (cutoff:3.500A) Processing helix chain 'AG' and resid 266 through 277 removed outlier: 3.642A pdb=" N LEUAG 271 " --> pdb=" O ALAAG 267 " (cutoff:3.500A) removed outlier: 5.758A pdb=" N THRAG 272 " --> pdb=" O SERAG 268 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ILEAG 273 " --> pdb=" O PHEAG 269 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N LYSAG 274 " --> pdb=" O ILEAG 270 " (cutoff:3.500A) Processing helix chain 'AG' and resid 286 through 307 removed outlier: 4.465A pdb=" N GLYAG 291 " --> pdb=" O HISAG 287 " (cutoff:3.500A) removed outlier: 4.812A pdb=" N GLUAG 292 " --> pdb=" O GLUAG 288 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N SERAG 294 " --> pdb=" O ASPAG 290 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N THRAG 295 " --> pdb=" O GLYAG 291 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N GLUAG 297 " --> pdb=" O LEUAG 293 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N SERAG 298 " --> pdb=" O SERAG 294 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N LEUAG 302 " --> pdb=" O SERAG 298 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N TYRAG 303 " --> pdb=" O LEUAG 299 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLNAG 304 " --> pdb=" O METAG 300 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N METAG 306 " --> pdb=" O LEUAG 302 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLYAG 307 " --> pdb=" O TYRAG 303 " (cutoff:3.500A) Processing helix chain 'AG' and resid 317 through 321 removed outlier: 4.284A pdb=" N ILEAG 320 " --> pdb=" O GLUAG 317 " (cutoff:3.500A) Processing helix chain 'AG' and resid 329 through 340 Processing helix chain 'AG' and resid 358 through 373 removed outlier: 3.879A pdb=" N LEUAG 364 " --> pdb=" O ALAAG 360 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLNAG 366 " --> pdb=" O PHEAG 362 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N VALAG 369 " --> pdb=" O GLYAG 365 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ARGAG 370 " --> pdb=" O GLNAG 366 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ALAAG 373 " --> pdb=" O VALAG 369 " (cutoff:3.500A) Processing helix chain 'AI' and resid 2 through 11 Processing helix chain 'AI' and resid 12 through 15 Processing helix chain 'AI' and resid 47 through 60 removed outlier: 4.020A pdb=" N ASPAI 53 " --> pdb=" O SERAI 49 " (cutoff:3.500A) Processing helix chain 'AI' and resid 65 through 78 Processing helix chain 'AI' and resid 83 through 92 removed outlier: 3.595A pdb=" N GLNAI 89 " --> pdb=" O GLYAI 85 " (cutoff:3.500A) Processing helix chain 'AI' and resid 162 through 180 removed outlier: 4.022A pdb=" N ILEAI 170 " --> pdb=" O ILEAI 166 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N GLNAI 173 " --> pdb=" O THRAI 169 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N VALAI 176 " --> pdb=" O ALAAI 172 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N VALAI 178 " --> pdb=" O ILEAI 174 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N ALAAI 179 " --> pdb=" O TRPAI 175 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N LYSAI 180 " --> pdb=" O VALAI 176 " (cutoff:3.500A) Processing helix chain 'AI' and resid 192 through 198 removed outlier: 3.681A pdb=" N LYSAI 198 " --> pdb=" O ARGAI 194 " (cutoff:3.500A) Processing helix chain 'AI' and resid 212 through 226 removed outlier: 3.603A pdb=" N VALAI 219 " --> pdb=" O TRPAI 215 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ARGAI 222 " --> pdb=" O VALAI 218 " (cutoff:3.500A) Processing helix chain 'AI' and resid 227 through 242 removed outlier: 3.546A pdb=" N METAI 233 " --> pdb=" O LEUAI 229 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ARGAI 242 " --> pdb=" O LEUAI 238 " (cutoff:3.500A) Processing helix chain 'AI' and resid 248 through 259 removed outlier: 3.570A pdb=" N METAI 253 " --> pdb=" O ARGAI 249 " (cutoff:3.500A) Processing helix chain 'AI' and resid 266 through 277 removed outlier: 3.640A pdb=" N LEUAI 271 " --> pdb=" O ALAAI 267 " (cutoff:3.500A) removed outlier: 5.758A pdb=" N THRAI 272 " --> pdb=" O SERAI 268 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ILEAI 273 " --> pdb=" O PHEAI 269 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N LYSAI 274 " --> pdb=" O ILEAI 270 " (cutoff:3.500A) Processing helix chain 'AI' and resid 286 through 307 removed outlier: 4.464A pdb=" N GLYAI 291 " --> pdb=" O HISAI 287 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N GLUAI 292 " --> pdb=" O GLUAI 288 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N SERAI 294 " --> pdb=" O ASPAI 290 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N THRAI 295 " --> pdb=" O GLYAI 291 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N GLUAI 297 " --> pdb=" O LEUAI 293 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N SERAI 298 " --> pdb=" O SERAI 294 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N LEUAI 302 " --> pdb=" O SERAI 298 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N TYRAI 303 " --> pdb=" O LEUAI 299 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N GLNAI 304 " --> pdb=" O METAI 300 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N METAI 306 " --> pdb=" O LEUAI 302 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLYAI 307 " --> pdb=" O TYRAI 303 " (cutoff:3.500A) Processing helix chain 'AI' and resid 317 through 321 removed outlier: 4.284A pdb=" N ILEAI 320 " --> pdb=" O GLUAI 317 " (cutoff:3.500A) Processing helix chain 'AI' and resid 329 through 340 Processing helix chain 'AI' and resid 358 through 373 removed outlier: 3.879A pdb=" N LEUAI 364 " --> pdb=" O ALAAI 360 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLNAI 366 " --> pdb=" O PHEAI 362 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N VALAI 369 " --> pdb=" O GLYAI 365 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ARGAI 370 " --> pdb=" O GLNAI 366 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N ALAAI 373 " --> pdb=" O VALAI 369 " (cutoff:3.500A) Processing helix chain 'AK' and resid 2 through 11 Processing helix chain 'AK' and resid 12 through 15 Processing helix chain 'AK' and resid 47 through 60 removed outlier: 4.020A pdb=" N ASPAK 53 " --> pdb=" O SERAK 49 " (cutoff:3.500A) Processing helix chain 'AK' and resid 65 through 78 Processing helix chain 'AK' and resid 83 through 92 removed outlier: 3.594A pdb=" N GLNAK 89 " --> pdb=" O GLYAK 85 " (cutoff:3.500A) Processing helix chain 'AK' and resid 162 through 180 removed outlier: 4.022A pdb=" N ILEAK 170 " --> pdb=" O ILEAK 166 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N GLNAK 173 " --> pdb=" O THRAK 169 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N VALAK 176 " --> pdb=" O ALAAK 172 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N VALAK 178 " --> pdb=" O ILEAK 174 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N ALAAK 179 " --> pdb=" O TRPAK 175 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LYSAK 180 " --> pdb=" O VALAK 176 " (cutoff:3.500A) Processing helix chain 'AK' and resid 192 through 198 removed outlier: 3.680A pdb=" N LYSAK 198 " --> pdb=" O ARGAK 194 " (cutoff:3.500A) Processing helix chain 'AK' and resid 212 through 226 removed outlier: 3.603A pdb=" N VALAK 219 " --> pdb=" O TRPAK 215 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ARGAK 222 " --> pdb=" O VALAK 218 " (cutoff:3.500A) Processing helix chain 'AK' and resid 227 through 242 removed outlier: 3.546A pdb=" N METAK 233 " --> pdb=" O LEUAK 229 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ARGAK 242 " --> pdb=" O LEUAK 238 " (cutoff:3.500A) Processing helix chain 'AK' and resid 248 through 259 removed outlier: 3.571A pdb=" N METAK 253 " --> pdb=" O ARGAK 249 " (cutoff:3.500A) Processing helix chain 'AK' and resid 266 through 277 removed outlier: 3.641A pdb=" N LEUAK 271 " --> pdb=" O ALAAK 267 " (cutoff:3.500A) removed outlier: 5.758A pdb=" N THRAK 272 " --> pdb=" O SERAK 268 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ILEAK 273 " --> pdb=" O PHEAK 269 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N LYSAK 274 " --> pdb=" O ILEAK 270 " (cutoff:3.500A) Processing helix chain 'AK' and resid 286 through 307 removed outlier: 4.465A pdb=" N GLYAK 291 " --> pdb=" O HISAK 287 " (cutoff:3.500A) removed outlier: 4.812A pdb=" N GLUAK 292 " --> pdb=" O GLUAK 288 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N SERAK 294 " --> pdb=" O ASPAK 290 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N THRAK 295 " --> pdb=" O GLYAK 291 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N GLUAK 297 " --> pdb=" O LEUAK 293 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N SERAK 298 " --> pdb=" O SERAK 294 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N LEUAK 302 " --> pdb=" O SERAK 298 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N TYRAK 303 " --> pdb=" O LEUAK 299 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLNAK 304 " --> pdb=" O METAK 300 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N METAK 306 " --> pdb=" O LEUAK 302 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLYAK 307 " --> pdb=" O TYRAK 303 " (cutoff:3.500A) Processing helix chain 'AK' and resid 317 through 321 removed outlier: 4.284A pdb=" N ILEAK 320 " --> pdb=" O GLUAK 317 " (cutoff:3.500A) Processing helix chain 'AK' and resid 329 through 340 Processing helix chain 'AK' and resid 358 through 373 removed outlier: 3.879A pdb=" N LEUAK 364 " --> pdb=" O ALAAK 360 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N GLNAK 366 " --> pdb=" O PHEAK 362 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N VALAK 369 " --> pdb=" O GLYAK 365 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ARGAK 370 " --> pdb=" O GLNAK 366 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ALAAK 373 " --> pdb=" O VALAK 369 " (cutoff:3.500A) Processing helix chain 'AM' and resid 2 through 11 Processing helix chain 'AM' and resid 12 through 15 Processing helix chain 'AM' and resid 47 through 60 removed outlier: 4.021A pdb=" N ASPAM 53 " --> pdb=" O SERAM 49 " (cutoff:3.500A) Processing helix chain 'AM' and resid 65 through 78 Processing helix chain 'AM' and resid 83 through 92 removed outlier: 3.594A pdb=" N GLNAM 89 " --> pdb=" O GLYAM 85 " (cutoff:3.500A) Processing helix chain 'AM' and resid 162 through 180 removed outlier: 4.022A pdb=" N ILEAM 170 " --> pdb=" O ILEAM 166 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N GLNAM 173 " --> pdb=" O THRAM 169 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N VALAM 176 " --> pdb=" O ALAAM 172 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N VALAM 178 " --> pdb=" O ILEAM 174 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N ALAAM 179 " --> pdb=" O TRPAM 175 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LYSAM 180 " --> pdb=" O VALAM 176 " (cutoff:3.500A) Processing helix chain 'AM' and resid 192 through 198 removed outlier: 3.680A pdb=" N LYSAM 198 " --> pdb=" O ARGAM 194 " (cutoff:3.500A) Processing helix chain 'AM' and resid 212 through 226 removed outlier: 3.603A pdb=" N VALAM 219 " --> pdb=" O TRPAM 215 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ARGAM 222 " --> pdb=" O VALAM 218 " (cutoff:3.500A) Processing helix chain 'AM' and resid 227 through 242 removed outlier: 3.545A pdb=" N METAM 233 " --> pdb=" O LEUAM 229 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ARGAM 242 " --> pdb=" O LEUAM 238 " (cutoff:3.500A) Processing helix chain 'AM' and resid 248 through 259 removed outlier: 3.571A pdb=" N METAM 253 " --> pdb=" O ARGAM 249 " (cutoff:3.500A) Processing helix chain 'AM' and resid 266 through 277 removed outlier: 3.642A pdb=" N LEUAM 271 " --> pdb=" O ALAAM 267 " (cutoff:3.500A) removed outlier: 5.758A pdb=" N THRAM 272 " --> pdb=" O SERAM 268 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ILEAM 273 " --> pdb=" O PHEAM 269 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N LYSAM 274 " --> pdb=" O ILEAM 270 " (cutoff:3.500A) Processing helix chain 'AM' and resid 286 through 307 removed outlier: 4.465A pdb=" N GLYAM 291 " --> pdb=" O HISAM 287 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N GLUAM 292 " --> pdb=" O GLUAM 288 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N SERAM 294 " --> pdb=" O ASPAM 290 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N THRAM 295 " --> pdb=" O GLYAM 291 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N GLUAM 297 " --> pdb=" O LEUAM 293 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N SERAM 298 " --> pdb=" O SERAM 294 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N LEUAM 302 " --> pdb=" O SERAM 298 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N TYRAM 303 " --> pdb=" O LEUAM 299 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLNAM 304 " --> pdb=" O METAM 300 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N METAM 306 " --> pdb=" O LEUAM 302 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLYAM 307 " --> pdb=" O TYRAM 303 " (cutoff:3.500A) Processing helix chain 'AM' and resid 317 through 321 removed outlier: 4.284A pdb=" N ILEAM 320 " --> pdb=" O GLUAM 317 " (cutoff:3.500A) Processing helix chain 'AM' and resid 329 through 340 Processing helix chain 'AM' and resid 358 through 373 removed outlier: 3.879A pdb=" N LEUAM 364 " --> pdb=" O ALAAM 360 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLNAM 366 " --> pdb=" O PHEAM 362 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N VALAM 369 " --> pdb=" O GLYAM 365 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ARGAM 370 " --> pdb=" O GLNAM 366 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N ALAAM 373 " --> pdb=" O VALAM 369 " (cutoff:3.500A) Processing helix chain 'AO' and resid 2 through 11 Processing helix chain 'AO' and resid 12 through 15 Processing helix chain 'AO' and resid 47 through 60 removed outlier: 4.021A pdb=" N ASPAO 53 " --> pdb=" O SERAO 49 " (cutoff:3.500A) Processing helix chain 'AO' and resid 65 through 78 Processing helix chain 'AO' and resid 83 through 92 removed outlier: 3.594A pdb=" N GLNAO 89 " --> pdb=" O GLYAO 85 " (cutoff:3.500A) Processing helix chain 'AO' and resid 162 through 180 removed outlier: 4.023A pdb=" N ILEAO 170 " --> pdb=" O ILEAO 166 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N GLNAO 173 " --> pdb=" O THRAO 169 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N VALAO 176 " --> pdb=" O ALAAO 172 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N VALAO 178 " --> pdb=" O ILEAO 174 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N ALAAO 179 " --> pdb=" O TRPAO 175 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LYSAO 180 " --> pdb=" O VALAO 176 " (cutoff:3.500A) Processing helix chain 'AO' and resid 192 through 198 removed outlier: 3.680A pdb=" N LYSAO 198 " --> pdb=" O ARGAO 194 " (cutoff:3.500A) Processing helix chain 'AO' and resid 212 through 226 removed outlier: 3.603A pdb=" N VALAO 219 " --> pdb=" O TRPAO 215 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ARGAO 222 " --> pdb=" O VALAO 218 " (cutoff:3.500A) Processing helix chain 'AO' and resid 227 through 242 removed outlier: 3.544A pdb=" N METAO 233 " --> pdb=" O LEUAO 229 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ARGAO 242 " --> pdb=" O LEUAO 238 " (cutoff:3.500A) Processing helix chain 'AO' and resid 248 through 259 removed outlier: 3.571A pdb=" N METAO 253 " --> pdb=" O ARGAO 249 " (cutoff:3.500A) Processing helix chain 'AO' and resid 266 through 277 removed outlier: 3.641A pdb=" N LEUAO 271 " --> pdb=" O ALAAO 267 " (cutoff:3.500A) removed outlier: 5.758A pdb=" N THRAO 272 " --> pdb=" O SERAO 268 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ILEAO 273 " --> pdb=" O PHEAO 269 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N LYSAO 274 " --> pdb=" O ILEAO 270 " (cutoff:3.500A) Processing helix chain 'AO' and resid 286 through 307 removed outlier: 4.465A pdb=" N GLYAO 291 " --> pdb=" O HISAO 287 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N GLUAO 292 " --> pdb=" O GLUAO 288 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N SERAO 294 " --> pdb=" O ASPAO 290 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N THRAO 295 " --> pdb=" O GLYAO 291 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N GLUAO 297 " --> pdb=" O LEUAO 293 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N SERAO 298 " --> pdb=" O SERAO 294 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N LEUAO 302 " --> pdb=" O SERAO 298 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N TYRAO 303 " --> pdb=" O LEUAO 299 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N GLNAO 304 " --> pdb=" O METAO 300 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N METAO 306 " --> pdb=" O LEUAO 302 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLYAO 307 " --> pdb=" O TYRAO 303 " (cutoff:3.500A) Processing helix chain 'AO' and resid 317 through 321 removed outlier: 4.285A pdb=" N ILEAO 320 " --> pdb=" O GLUAO 317 " (cutoff:3.500A) Processing helix chain 'AO' and resid 329 through 340 Processing helix chain 'AO' and resid 358 through 373 removed outlier: 3.880A pdb=" N LEUAO 364 " --> pdb=" O ALAAO 360 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N GLNAO 366 " --> pdb=" O PHEAO 362 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N VALAO 369 " --> pdb=" O GLYAO 365 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ARGAO 370 " --> pdb=" O GLNAO 366 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ALAAO 373 " --> pdb=" O VALAO 369 " (cutoff:3.500A) Processing sheet with id= 1, first strand: chain 'B' and resid 36 through 40 removed outlier: 4.325A pdb=" N VAL B 37 " --> pdb=" O ARG B 100 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEU B 102 " --> pdb=" O VAL B 37 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'A' and resid 36 through 40 removed outlier: 4.325A pdb=" N VAL A 37 " --> pdb=" O ARG A 100 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N LEU A 102 " --> pdb=" O VAL A 37 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'D' and resid 36 through 40 removed outlier: 4.326A pdb=" N VAL D 37 " --> pdb=" O ARG D 100 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEU D 102 " --> pdb=" O VAL D 37 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'F' and resid 36 through 40 removed outlier: 4.325A pdb=" N VAL F 37 " --> pdb=" O ARG F 100 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEU F 102 " --> pdb=" O VAL F 37 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'H' and resid 36 through 40 removed outlier: 4.325A pdb=" N VAL H 37 " --> pdb=" O ARG H 100 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEU H 102 " --> pdb=" O VAL H 37 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'J' and resid 36 through 40 removed outlier: 4.325A pdb=" N VAL J 37 " --> pdb=" O ARG J 100 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEU J 102 " --> pdb=" O VAL J 37 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'L' and resid 36 through 40 removed outlier: 4.325A pdb=" N VAL L 37 " --> pdb=" O ARG L 100 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEU L 102 " --> pdb=" O VAL L 37 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'N' and resid 36 through 40 removed outlier: 4.325A pdb=" N VAL N 37 " --> pdb=" O ARG N 100 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEU N 102 " --> pdb=" O VAL N 37 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'P' and resid 36 through 40 removed outlier: 4.325A pdb=" N VAL P 37 " --> pdb=" O ARG P 100 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEU P 102 " --> pdb=" O VAL P 37 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'S' and resid 36 through 40 removed outlier: 4.325A pdb=" N VAL S 37 " --> pdb=" O ARG S 100 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N LEU S 102 " --> pdb=" O VAL S 37 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'U' and resid 36 through 40 removed outlier: 4.325A pdb=" N VAL U 37 " --> pdb=" O ARG U 100 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEU U 102 " --> pdb=" O VAL U 37 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'W' and resid 36 through 40 removed outlier: 4.325A pdb=" N VAL W 37 " --> pdb=" O ARG W 100 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEU W 102 " --> pdb=" O VAL W 37 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'Y' and resid 36 through 40 removed outlier: 4.325A pdb=" N VAL Y 37 " --> pdb=" O ARG Y 100 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N LEU Y 102 " --> pdb=" O VAL Y 37 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain '0' and resid 36 through 40 removed outlier: 4.325A pdb=" N VAL 0 37 " --> pdb=" O ARG 0 100 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEU 0 102 " --> pdb=" O VAL 0 37 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain '2' and resid 36 through 40 removed outlier: 4.325A pdb=" N VAL 2 37 " --> pdb=" O ARG 2 100 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEU 2 102 " --> pdb=" O VAL 2 37 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain '4' and resid 36 through 40 removed outlier: 4.325A pdb=" N VAL 4 37 " --> pdb=" O ARG 4 100 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEU 4 102 " --> pdb=" O VAL 4 37 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain '6' and resid 36 through 40 removed outlier: 4.325A pdb=" N VAL 6 37 " --> pdb=" O ARG 6 100 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEU 6 102 " --> pdb=" O VAL 6 37 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain '8' and resid 36 through 40 removed outlier: 4.325A pdb=" N VAL 8 37 " --> pdb=" O ARG 8 100 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEU 8 102 " --> pdb=" O VAL 8 37 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'a' and resid 36 through 40 removed outlier: 4.325A pdb=" N VAL a 37 " --> pdb=" O ARG a 100 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEU a 102 " --> pdb=" O VAL a 37 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'c' and resid 36 through 40 removed outlier: 4.325A pdb=" N VAL c 37 " --> pdb=" O ARG c 100 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEU c 102 " --> pdb=" O VAL c 37 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'e' and resid 36 through 40 removed outlier: 4.325A pdb=" N VAL e 37 " --> pdb=" O ARG e 100 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEU e 102 " --> pdb=" O VAL e 37 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'g' and resid 36 through 40 removed outlier: 4.325A pdb=" N VAL g 37 " --> pdb=" O ARG g 100 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N LEU g 102 " --> pdb=" O VAL g 37 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'i' and resid 36 through 40 removed outlier: 4.325A pdb=" N VAL i 37 " --> pdb=" O ARG i 100 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEU i 102 " --> pdb=" O VAL i 37 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'k' and resid 36 through 40 removed outlier: 4.325A pdb=" N VAL k 37 " --> pdb=" O ARG k 100 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEU k 102 " --> pdb=" O VAL k 37 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'm' and resid 36 through 40 removed outlier: 4.325A pdb=" N VAL m 37 " --> pdb=" O ARG m 100 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEU m 102 " --> pdb=" O VAL m 37 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'o' and resid 36 through 40 removed outlier: 4.326A pdb=" N VAL o 37 " --> pdb=" O ARG o 100 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEU o 102 " --> pdb=" O VAL o 37 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'q' and resid 36 through 40 removed outlier: 4.325A pdb=" N VAL q 37 " --> pdb=" O ARG q 100 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEU q 102 " --> pdb=" O VAL q 37 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 's' and resid 36 through 40 removed outlier: 4.325A pdb=" N VAL s 37 " --> pdb=" O ARG s 100 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEU s 102 " --> pdb=" O VAL s 37 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'u' and resid 36 through 40 removed outlier: 4.325A pdb=" N VAL u 37 " --> pdb=" O ARG u 100 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N LEU u 102 " --> pdb=" O VAL u 37 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'w' and resid 36 through 40 removed outlier: 4.325A pdb=" N VAL w 37 " --> pdb=" O ARG w 100 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEU w 102 " --> pdb=" O VAL w 37 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'y' and resid 36 through 40 removed outlier: 4.325A pdb=" N VAL y 37 " --> pdb=" O ARG y 100 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEU y 102 " --> pdb=" O VAL y 37 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'AA' and resid 36 through 40 removed outlier: 4.325A pdb=" N VALAA 37 " --> pdb=" O ARGAA 100 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEUAA 102 " --> pdb=" O VALAA 37 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'AC' and resid 36 through 40 removed outlier: 4.325A pdb=" N VALAC 37 " --> pdb=" O ARGAC 100 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEUAC 102 " --> pdb=" O VALAC 37 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'AE' and resid 36 through 40 removed outlier: 4.325A pdb=" N VALAE 37 " --> pdb=" O ARGAE 100 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEUAE 102 " --> pdb=" O VALAE 37 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'AG' and resid 36 through 40 removed outlier: 4.325A pdb=" N VALAG 37 " --> pdb=" O ARGAG 100 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEUAG 102 " --> pdb=" O VALAG 37 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'AI' and resid 36 through 40 removed outlier: 4.325A pdb=" N VALAI 37 " --> pdb=" O ARGAI 100 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N LEUAI 102 " --> pdb=" O VALAI 37 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'AK' and resid 36 through 40 removed outlier: 4.325A pdb=" N VALAK 37 " --> pdb=" O ARGAK 100 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEUAK 102 " --> pdb=" O VALAK 37 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'AM' and resid 36 through 40 removed outlier: 4.325A pdb=" N VALAM 37 " --> pdb=" O ARGAM 100 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEUAM 102 " --> pdb=" O VALAM 37 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'AO' and resid 36 through 40 removed outlier: 4.325A pdb=" N VALAO 37 " --> pdb=" O ARGAO 100 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEUAO 102 " --> pdb=" O VALAO 37 " (cutoff:3.500A) 3783 hydrogen bonds defined for protein. 11115 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 117 stacking parallelities Total time for adding SS restraints: 38.90 Time building geometry restraints manager: 39.03 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.34: 38534 1.34 - 1.46: 22925 1.46 - 1.58: 59519 1.58 - 1.69: 429 1.69 - 1.81: 897 Bond restraints: 122304 Sorted by residual: bond pdb=" CA PRO A 18 " pdb=" C PRO A 18 " ideal model delta sigma weight residual 1.514 1.534 -0.020 5.50e-03 3.31e+04 1.26e+01 bond pdb=" CA PRO g 18 " pdb=" C PRO g 18 " ideal model delta sigma weight residual 1.514 1.534 -0.020 5.50e-03 3.31e+04 1.26e+01 bond pdb=" CA PRO 6 18 " pdb=" C PRO 6 18 " ideal model delta sigma weight residual 1.514 1.534 -0.019 5.50e-03 3.31e+04 1.26e+01 bond pdb=" CA PRO q 18 " pdb=" C PRO q 18 " ideal model delta sigma weight residual 1.514 1.534 -0.019 5.50e-03 3.31e+04 1.26e+01 bond pdb=" CA PRO o 18 " pdb=" C PRO o 18 " ideal model delta sigma weight residual 1.514 1.534 -0.019 5.50e-03 3.31e+04 1.26e+01 ... (remaining 122299 not shown) Histogram of bond angle deviations from ideal: 100.93 - 107.55: 4835 107.55 - 114.17: 69064 114.17 - 120.79: 49881 120.79 - 127.41: 41307 127.41 - 134.03: 1170 Bond angle restraints: 166257 Sorted by residual: angle pdb=" C LYS s 17 " pdb=" N PRO s 18 " pdb=" CA PRO s 18 " ideal model delta sigma weight residual 119.66 116.09 3.57 7.30e-01 1.88e+00 2.39e+01 angle pdb=" C LYSAO 17 " pdb=" N PROAO 18 " pdb=" CA PROAO 18 " ideal model delta sigma weight residual 119.66 116.09 3.57 7.30e-01 1.88e+00 2.39e+01 angle pdb=" C LYS e 17 " pdb=" N PRO e 18 " pdb=" CA PRO e 18 " ideal model delta sigma weight residual 119.66 116.10 3.56 7.30e-01 1.88e+00 2.38e+01 angle pdb=" C LYS k 17 " pdb=" N PRO k 18 " pdb=" CA PRO k 18 " ideal model delta sigma weight residual 119.66 116.10 3.56 7.30e-01 1.88e+00 2.38e+01 angle pdb=" C LYS D 17 " pdb=" N PRO D 18 " pdb=" CA PRO D 18 " ideal model delta sigma weight residual 119.66 116.10 3.56 7.30e-01 1.88e+00 2.37e+01 ... (remaining 166252 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 14.72: 67899 14.72 - 29.45: 4680 29.45 - 44.17: 1209 44.17 - 58.89: 513 58.89 - 73.61: 306 Dihedral angle restraints: 74607 sinusoidal: 32565 harmonic: 42042 Sorted by residual: dihedral pdb=" CA ASPAA 42 " pdb=" CB ASPAA 42 " pdb=" CG ASPAA 42 " pdb=" OD1 ASPAA 42 " ideal model delta sinusoidal sigma weight residual -30.00 -86.66 56.66 1 2.00e+01 2.50e-03 1.08e+01 dihedral pdb=" CA ASPAC 42 " pdb=" CB ASPAC 42 " pdb=" CG ASPAC 42 " pdb=" OD1 ASPAC 42 " ideal model delta sinusoidal sigma weight residual -30.00 -86.65 56.65 1 2.00e+01 2.50e-03 1.08e+01 dihedral pdb=" CA ASP 2 42 " pdb=" CB ASP 2 42 " pdb=" CG ASP 2 42 " pdb=" OD1 ASP 2 42 " ideal model delta sinusoidal sigma weight residual -30.00 -86.65 56.65 1 2.00e+01 2.50e-03 1.08e+01 ... (remaining 74604 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.039: 13597 0.039 - 0.077: 3557 0.077 - 0.116: 1269 0.116 - 0.154: 515 0.154 - 0.193: 289 Chirality restraints: 19227 Sorted by residual: chirality pdb=" CA ILE 4 39 " pdb=" N ILE 4 39 " pdb=" C ILE 4 39 " pdb=" CB ILE 4 39 " both_signs ideal model delta sigma weight residual False 2.43 2.63 -0.19 2.00e-01 2.50e+01 9.32e-01 chirality pdb=" CA ILEAM 39 " pdb=" N ILEAM 39 " pdb=" C ILEAM 39 " pdb=" CB ILEAM 39 " both_signs ideal model delta sigma weight residual False 2.43 2.63 -0.19 2.00e-01 2.50e+01 9.30e-01 chirality pdb=" CA ILE W 39 " pdb=" N ILE W 39 " pdb=" C ILE W 39 " pdb=" CB ILE W 39 " both_signs ideal model delta sigma weight residual False 2.43 2.63 -0.19 2.00e-01 2.50e+01 9.24e-01 ... (remaining 19224 not shown) Planarity restraints: 20631 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ASN N 61 " -0.021 5.00e-02 4.00e+02 3.19e-02 1.62e+00 pdb=" N PRO N 62 " 0.055 5.00e-02 4.00e+02 pdb=" CA PRO N 62 " -0.016 5.00e-02 4.00e+02 pdb=" CD PRO N 62 " -0.018 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ASN e 61 " -0.021 5.00e-02 4.00e+02 3.19e-02 1.62e+00 pdb=" N PRO e 62 " 0.055 5.00e-02 4.00e+02 pdb=" CA PRO e 62 " -0.016 5.00e-02 4.00e+02 pdb=" CD PRO e 62 " -0.018 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ASN 2 61 " -0.021 5.00e-02 4.00e+02 3.18e-02 1.62e+00 pdb=" N PRO 2 62 " 0.055 5.00e-02 4.00e+02 pdb=" CA PRO 2 62 " -0.016 5.00e-02 4.00e+02 pdb=" CD PRO 2 62 " -0.018 5.00e-02 4.00e+02 ... (remaining 20628 not shown) Histogram of nonbonded interaction distances: 1.17 - 1.92: 201 1.92 - 2.66: 2085 2.66 - 3.41: 168637 3.41 - 4.15: 255183 4.15 - 4.90: 458116 Nonbonded interactions: 884222 Sorted by model distance: nonbonded pdb=" NH2 ARG N 242 " pdb=" NH2 ARG c 370 " model vdw 1.169 3.200 nonbonded pdb=" NH2 ARG 4 242 " pdb=" NH2 ARG q 370 " model vdw 1.169 3.200 nonbonded pdb=" NH2 ARG i 242 " pdb=" NH2 ARGAG 370 " model vdw 1.169 3.200 nonbonded pdb=" NH2 ARG a 242 " pdb=" NH2 ARG w 370 " model vdw 1.169 3.200 nonbonded pdb=" NH2 ARG F 242 " pdb=" NH2 ARG 4 370 " model vdw 1.169 3.200 ... (remaining 884217 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 '2' selection = chain '4' selection = chain '6' selection = chain '8' selection = chain 'A' selection = chain 'AA' selection = chain 'AC' selection = chain 'AE' selection = chain 'AG' selection = chain 'AI' selection = chain 'AK' selection = chain 'AM' selection = chain 'AO' selection = chain 'B' selection = chain 'D' selection = chain 'F' selection = chain 'H' selection = chain 'J' selection = chain 'L' selection = chain 'N' selection = chain 'P' selection = chain 'S' selection = chain 'U' selection = chain 'W' selection = chain 'Y' selection = chain 'a' selection = chain 'c' selection = chain 'e' selection = chain 'g' selection = chain 'i' selection = chain 'k' selection = chain 'm' selection = chain 'o' selection = chain 'q' selection = chain 's' selection = chain 'u' selection = chain 'w' selection = chain 'y' } ncs_group { reference = chain '1' selection = chain '3' selection = chain '5' selection = chain '7' selection = chain '9' selection = chain 'AB' selection = chain 'AD' selection = chain 'AF' selection = chain 'AH' selection = chain 'AJ' selection = chain 'AL' selection = chain 'AN' selection = chain 'AP' selection = chain 'C' selection = chain 'E' selection = chain 'G' selection = chain 'I' selection = chain 'K' selection = chain 'M' selection = chain 'O' selection = chain 'Q' selection = chain 'R' selection = chain 'T' selection = chain 'V' selection = chain 'X' selection = chain 'Z' selection = chain 'b' selection = chain 'd' selection = chain 'f' selection = chain 'h' selection = chain 'j' selection = chain 'l' selection = chain 'n' selection = chain 'p' selection = chain 'r' selection = chain 't' selection = chain 'v' selection = chain 'x' 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: 0.640 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: 0.110 Extract box with map and model: 7.570 Check model and map are aligned: 1.260 Set scattering table: 0.790 Process input model: 238.090 Find NCS groups from input model: 6.020 Set up NCS constraints: 1.820 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.500 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 258.820 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6933 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 : 0.005 0.041 122304 Z= 0.335 Angle : 0.958 7.266 166257 Z= 0.611 Chirality : 0.048 0.193 19227 Planarity : 0.003 0.032 20631 Dihedral : 12.614 73.615 47541 Min Nonbonded Distance : 1.169 Molprobity Statistics. All-atom Clashscore : 8.53 Ramachandran Plot: Outliers : 2.96 % Allowed : 13.18 % Favored : 83.86 % Rotamer: Outliers : 0.31 % Allowed : 6.23 % Favored : 93.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.56 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.63 (0.05), residues: 14469 helix: -2.50 (0.05), residues: 6162 sheet: -2.47 (0.16), residues: 780 loop : -3.75 (0.06), residues: 7527 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRPAE 196 HIS 0.001 0.000 HIS e 33 PHE 0.004 0.001 PHE L 116 TYR 0.008 0.001 TYR N 329 ARG 0.002 0.000 ARG W 203 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28938 Ramachandran restraints generated. 14469 Oldfield, 0 Emsley, 14469 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28938 Ramachandran restraints generated. 14469 Oldfield, 0 Emsley, 14469 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4282 residues out of total 12519 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 39 poor density : 4243 time to evaluate : 9.360 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: A 5 LEU cc_start: 0.7303 (mt) cc_final: 0.5778 (mp) REVERT: A 10 LEU cc_start: 0.8553 (tp) cc_final: 0.8322 (tp) REVERT: A 268 SER cc_start: 0.9136 (p) cc_final: 0.8867 (m) REVERT: D 5 LEU cc_start: 0.6284 (mt) cc_final: 0.5468 (mt) REVERT: D 10 LEU cc_start: 0.8653 (tp) cc_final: 0.8399 (tp) REVERT: D 81 VAL cc_start: 0.8733 (t) cc_final: 0.8520 (t) REVERT: D 241 LYS cc_start: 0.8638 (ttpt) cc_final: 0.8318 (ttmm) REVERT: D 268 SER cc_start: 0.9094 (p) cc_final: 0.8763 (m) REVERT: D 300 MET cc_start: 0.8597 (ttp) cc_final: 0.8239 (tmm) REVERT: D 325 SER cc_start: 0.9177 (t) cc_final: 0.8966 (p) REVERT: F 300 MET cc_start: 0.8540 (ttp) cc_final: 0.8194 (tmm) REVERT: F 325 SER cc_start: 0.9319 (t) cc_final: 0.9061 (p) REVERT: F 361 TYR cc_start: 0.7113 (m-80) cc_final: 0.6407 (m-80) REVERT: H 5 LEU cc_start: 0.7042 (mt) cc_final: 0.5183 (mp) REVERT: H 268 SER cc_start: 0.9188 (p) cc_final: 0.8948 (m) REVERT: H 300 MET cc_start: 0.8627 (ttp) cc_final: 0.8051 (tmm) REVERT: J 5 LEU cc_start: 0.6405 (mt) cc_final: 0.5905 (mt) REVERT: J 268 SER cc_start: 0.9001 (p) cc_final: 0.8553 (m) REVERT: J 277 ILE cc_start: 0.8688 (mm) cc_final: 0.8461 (mm) REVERT: J 300 MET cc_start: 0.8632 (ttp) cc_final: 0.8393 (ttm) REVERT: J 325 SER cc_start: 0.9275 (t) cc_final: 0.9004 (p) REVERT: L 5 LEU cc_start: 0.7107 (mt) cc_final: 0.5618 (mp) REVERT: L 10 LEU cc_start: 0.8627 (tp) cc_final: 0.8387 (tp) REVERT: L 277 ILE cc_start: 0.8593 (mm) cc_final: 0.8303 (mm) REVERT: L 325 SER cc_start: 0.9217 (t) cc_final: 0.8862 (p) REVERT: L 362 PHE cc_start: 0.9303 (t80) cc_final: 0.9021 (t80) REVERT: N 5 LEU cc_start: 0.6706 (mt) cc_final: 0.4951 (mp) REVERT: N 81 VAL cc_start: 0.8719 (t) cc_final: 0.8479 (t) REVERT: N 268 SER cc_start: 0.9036 (p) cc_final: 0.8732 (m) REVERT: N 300 MET cc_start: 0.8685 (ttp) cc_final: 0.8121 (tmm) REVERT: P 5 LEU cc_start: 0.7034 (mt) cc_final: 0.6245 (mt) REVERT: P 268 SER cc_start: 0.8890 (p) cc_final: 0.8685 (m) REVERT: P 325 SER cc_start: 0.9335 (t) cc_final: 0.9073 (p) REVERT: S 5 LEU cc_start: 0.7138 (mt) cc_final: 0.6628 (mp) REVERT: S 10 LEU cc_start: 0.8648 (tp) cc_final: 0.8385 (tp) REVERT: S 325 SER cc_start: 0.9206 (t) cc_final: 0.8800 (p) REVERT: U 5 LEU cc_start: 0.6882 (mt) cc_final: 0.5933 (mt) REVERT: U 268 SER cc_start: 0.9126 (p) cc_final: 0.8925 (m) REVERT: U 300 MET cc_start: 0.8525 (ttp) cc_final: 0.8320 (tmm) REVERT: W 5 LEU cc_start: 0.7157 (mt) cc_final: 0.5558 (mp) REVERT: W 300 MET cc_start: 0.8595 (ttp) cc_final: 0.8021 (tmm) REVERT: W 325 SER cc_start: 0.9332 (t) cc_final: 0.8998 (p) REVERT: W 362 PHE cc_start: 0.9306 (t80) cc_final: 0.8975 (t80) REVERT: Y 10 LEU cc_start: 0.8674 (tp) cc_final: 0.8370 (tp) REVERT: Y 277 ILE cc_start: 0.8541 (mm) cc_final: 0.8235 (mm) REVERT: Y 300 MET cc_start: 0.8590 (ttp) cc_final: 0.8028 (tmm) REVERT: Y 325 SER cc_start: 0.9176 (t) cc_final: 0.8826 (p) REVERT: Y 362 PHE cc_start: 0.9362 (t80) cc_final: 0.9060 (t80) REVERT: 0 5 LEU cc_start: 0.6675 (mt) cc_final: 0.5112 (mp) REVERT: 0 246 ASN cc_start: 0.6561 (m110) cc_final: 0.6351 (m110) REVERT: 0 300 MET cc_start: 0.8570 (ttp) cc_final: 0.8003 (tmm) REVERT: 0 368 MET cc_start: 0.7703 (mmm) cc_final: 0.7363 (mmp) REVERT: 2 300 MET cc_start: 0.8780 (ttp) cc_final: 0.8342 (tmm) REVERT: 2 361 TYR cc_start: 0.7332 (m-80) cc_final: 0.7120 (m-80) REVERT: 2 362 PHE cc_start: 0.9288 (t80) cc_final: 0.9076 (t80) REVERT: 4 81 VAL cc_start: 0.8763 (t) cc_final: 0.8529 (t) REVERT: 4 241 LYS cc_start: 0.8708 (ttpt) cc_final: 0.8352 (ttmm) REVERT: 4 268 SER cc_start: 0.9033 (p) cc_final: 0.8755 (m) REVERT: 4 300 MET cc_start: 0.8849 (ttp) cc_final: 0.8456 (ttm) REVERT: 4 325 SER cc_start: 0.9118 (t) cc_final: 0.8842 (p) REVERT: 4 361 TYR cc_start: 0.7345 (m-80) cc_final: 0.6913 (m-80) REVERT: 6 300 MET cc_start: 0.8583 (ttp) cc_final: 0.8083 (tmm) REVERT: 6 362 PHE cc_start: 0.9325 (t80) cc_final: 0.9098 (t80) REVERT: 8 10 LEU cc_start: 0.8560 (tp) cc_final: 0.8297 (tp) REVERT: 8 300 MET cc_start: 0.8746 (ttp) cc_final: 0.8166 (tmm) REVERT: 8 325 SER cc_start: 0.9204 (t) cc_final: 0.8979 (p) REVERT: 8 362 PHE cc_start: 0.9393 (t80) cc_final: 0.9187 (t80) REVERT: a 5 LEU cc_start: 0.6693 (mt) cc_final: 0.5936 (mt) REVERT: a 81 VAL cc_start: 0.8846 (t) cc_final: 0.8580 (t) REVERT: a 268 SER cc_start: 0.9071 (p) cc_final: 0.8845 (m) REVERT: a 300 MET cc_start: 0.8552 (ttp) cc_final: 0.8126 (tmm) REVERT: a 325 SER cc_start: 0.9172 (t) cc_final: 0.8933 (p) REVERT: c 81 VAL cc_start: 0.8692 (t) cc_final: 0.8467 (t) REVERT: c 300 MET cc_start: 0.8681 (ttp) cc_final: 0.8141 (tmm) REVERT: c 347 MET cc_start: 0.7231 (mmt) cc_final: 0.6702 (mmt) REVERT: B 5 LEU cc_start: 0.6322 (mt) cc_final: 0.5657 (mt) REVERT: B 300 MET cc_start: 0.8758 (ttp) cc_final: 0.8212 (tmm) REVERT: B 325 SER cc_start: 0.9135 (t) cc_final: 0.8863 (p) REVERT: e 300 MET cc_start: 0.8762 (ttp) cc_final: 0.8218 (tmm) REVERT: g 5 LEU cc_start: 0.6893 (mt) cc_final: 0.5272 (mp) REVERT: g 10 LEU cc_start: 0.8770 (tp) cc_final: 0.8493 (tp) REVERT: g 55 LEU cc_start: 0.8167 (mp) cc_final: 0.7964 (mt) REVERT: g 81 VAL cc_start: 0.8691 (t) cc_final: 0.8484 (t) REVERT: g 131 PHE cc_start: 0.7546 (m-80) cc_final: 0.7252 (m-10) REVERT: g 300 MET cc_start: 0.8602 (ttp) cc_final: 0.8087 (tmm) REVERT: g 325 SER cc_start: 0.9240 (t) cc_final: 0.8973 (p) REVERT: i 5 LEU cc_start: 0.7056 (mt) cc_final: 0.5578 (mp) REVERT: i 10 LEU cc_start: 0.8641 (tp) cc_final: 0.8262 (tp) REVERT: i 241 LYS cc_start: 0.8716 (ttpt) cc_final: 0.8428 (ttmm) REVERT: i 268 SER cc_start: 0.9053 (p) cc_final: 0.8834 (m) REVERT: i 300 MET cc_start: 0.8604 (ttp) cc_final: 0.8162 (tmm) REVERT: i 325 SER cc_start: 0.9273 (t) cc_final: 0.9050 (p) REVERT: k 5 LEU cc_start: 0.7192 (mt) cc_final: 0.5648 (mp) REVERT: k 268 SER cc_start: 0.9023 (p) cc_final: 0.8814 (m) REVERT: k 300 MET cc_start: 0.8676 (ttp) cc_final: 0.8176 (tmm) REVERT: m 5 LEU cc_start: 0.7143 (mt) cc_final: 0.5528 (mp) REVERT: m 81 VAL cc_start: 0.8870 (t) cc_final: 0.8670 (t) REVERT: m 254 ILE cc_start: 0.7404 (mm) cc_final: 0.6915 (mm) REVERT: m 300 MET cc_start: 0.8716 (ttp) cc_final: 0.8010 (tmm) REVERT: m 325 SER cc_start: 0.9155 (t) cc_final: 0.8894 (p) REVERT: o 34 ILE cc_start: 0.7319 (OUTLIER) cc_final: 0.7107 (pt) REVERT: o 300 MET cc_start: 0.8647 (ttp) cc_final: 0.8322 (tmm) REVERT: o 358 ASP cc_start: 0.8810 (t0) cc_final: 0.8589 (t0) REVERT: q 300 MET cc_start: 0.8614 (ttp) cc_final: 0.8072 (tmm) REVERT: s 5 LEU cc_start: 0.6934 (mt) cc_final: 0.5458 (mp) REVERT: s 300 MET cc_start: 0.8589 (ttp) cc_final: 0.8269 (tmm) REVERT: u 268 SER cc_start: 0.9079 (p) cc_final: 0.8814 (m) REVERT: u 300 MET cc_start: 0.8549 (ttp) cc_final: 0.8107 (tmm) REVERT: w 10 LEU cc_start: 0.8773 (tp) cc_final: 0.8572 (tp) REVERT: w 268 SER cc_start: 0.9062 (p) cc_final: 0.8794 (m) REVERT: w 300 MET cc_start: 0.8750 (ttp) cc_final: 0.8291 (tmm) REVERT: w 325 SER cc_start: 0.9172 (t) cc_final: 0.8828 (p) REVERT: y 81 VAL cc_start: 0.8913 (t) cc_final: 0.8653 (t) REVERT: y 268 SER cc_start: 0.9156 (p) cc_final: 0.8951 (m) REVERT: y 300 MET cc_start: 0.8712 (ttp) cc_final: 0.8249 (tmm) REVERT: y 361 TYR cc_start: 0.7221 (m-80) cc_final: 0.6829 (m-10) REVERT: AA 5 LEU cc_start: 0.7313 (mt) cc_final: 0.5617 (mp) REVERT: AA 300 MET cc_start: 0.8602 (ttp) cc_final: 0.8248 (tmm) REVERT: AC 5 LEU cc_start: 0.6486 (mt) cc_final: 0.5824 (mt) REVERT: AC 277 ILE cc_start: 0.8608 (mm) cc_final: 0.8386 (mm) REVERT: AC 300 MET cc_start: 0.8637 (ttp) cc_final: 0.8265 (tmm) REVERT: AC 368 MET cc_start: 0.7562 (mmm) cc_final: 0.7248 (mmt) REVERT: AE 268 SER cc_start: 0.9020 (p) cc_final: 0.8691 (m) REVERT: AE 300 MET cc_start: 0.8611 (ttp) cc_final: 0.8351 (ttm) REVERT: AG 300 MET cc_start: 0.8628 (ttp) cc_final: 0.8189 (tmm) REVERT: AG 325 SER cc_start: 0.9311 (t) cc_final: 0.9030 (p) REVERT: AI 5 LEU cc_start: 0.6113 (mt) cc_final: 0.5318 (mt) REVERT: AI 241 LYS cc_start: 0.8683 (ttpt) cc_final: 0.8348 (ttmm) REVERT: AI 268 SER cc_start: 0.9051 (p) cc_final: 0.8803 (m) REVERT: AI 300 MET cc_start: 0.8762 (ttp) cc_final: 0.8231 (tmm) REVERT: AI 325 SER cc_start: 0.9311 (t) cc_final: 0.9076 (p) REVERT: AI 361 TYR cc_start: 0.7376 (m-80) cc_final: 0.6963 (m-80) REVERT: AK 5 LEU cc_start: 0.7338 (mt) cc_final: 0.5780 (mp) REVERT: AK 10 LEU cc_start: 0.8770 (tp) cc_final: 0.8562 (tp) REVERT: AK 87 LEU cc_start: 0.8079 (tm) cc_final: 0.7831 (tp) REVERT: AK 300 MET cc_start: 0.8537 (ttp) cc_final: 0.8218 (tmm) REVERT: AM 10 LEU cc_start: 0.8669 (tp) cc_final: 0.8408 (tp) REVERT: AM 268 SER cc_start: 0.9098 (p) cc_final: 0.8872 (m) REVERT: AM 300 MET cc_start: 0.8522 (ttp) cc_final: 0.8052 (tmm) REVERT: AO 241 LYS cc_start: 0.8583 (ttpt) cc_final: 0.8370 (ttmm) REVERT: AO 268 SER cc_start: 0.9155 (p) cc_final: 0.8718 (m) REVERT: AO 300 MET cc_start: 0.8600 (ttp) cc_final: 0.8243 (tmm) REVERT: AO 362 PHE cc_start: 0.9406 (t80) cc_final: 0.8980 (t80) outliers start: 39 outliers final: 0 residues processed: 4275 average time/residue: 1.0076 time to fit residues: 7395.4322 Evaluate side-chains 2486 residues out of total 12519 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 2485 time to evaluate : 9.219 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1443 random chunks: chunk 1218 optimal weight: 20.0000 chunk 1093 optimal weight: 9.9990 chunk 606 optimal weight: 0.9990 chunk 373 optimal weight: 7.9990 chunk 737 optimal weight: 20.0000 chunk 584 optimal weight: 0.0670 chunk 1131 optimal weight: 1.9990 chunk 437 optimal weight: 8.9990 chunk 687 optimal weight: 0.9990 chunk 841 optimal weight: 8.9990 chunk 1310 optimal weight: 6.9990 overall best weight: 2.2126 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 321 GLN D 246 ASN F 246 ASN F 318 ASN ** F 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 202 GLN H 246 ASN H 318 ASN J 321 GLN L 33 HIS L 246 ASN L 318 ASN N 33 HIS N 202 GLN ** N 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 318 ASN S 202 GLN S 246 ASN ** S 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 321 GLN U 149 ASN U 321 GLN W 246 ASN W 304 GLN W 318 ASN ** W 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 202 GLN Y 246 ASN ** Y 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 246 ASN ** 2 304 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 202 GLN ** 4 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 246 ASN ** 6 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 202 GLN 8 246 ASN ** 8 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 246 ASN c 246 ASN c 304 GLN c 321 GLN B 202 GLN B 321 GLN e 246 ASN e 304 GLN ** e 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 202 GLN g 246 ASN i 246 ASN k 33 HIS k 246 ASN k 321 GLN o 246 ASN q 202 GLN q 246 ASN q 304 GLN ** q 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 321 GLN ** u 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 321 GLN w 202 GLN y 321 GLN AA 246 ASN AC 149 ASN AC 246 ASN ** AC 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 33 HIS ** AE 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AK 246 ASN AM 202 GLN ** AM 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 202 GLN Total number of N/Q/H flips: 58 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7136 moved from start: 0.3145 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 122304 Z= 0.199 Angle : 0.667 7.851 166257 Z= 0.335 Chirality : 0.042 0.192 19227 Planarity : 0.005 0.050 20631 Dihedral : 11.043 73.488 19656 Min Nonbonded Distance : 2.113 Molprobity Statistics. All-atom Clashscore : 7.77 Ramachandran Plot: Outliers : 1.35 % Allowed : 7.82 % Favored : 90.84 % Rotamer: Outliers : 0.17 % Allowed : 2.87 % Favored : 96.96 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.56 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.40 (0.06), residues: 14469 helix: -0.87 (0.06), residues: 6942 sheet: -2.23 (0.17), residues: 780 loop : -3.92 (0.06), residues: 6747 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP B 196 HIS 0.003 0.001 HIS 8 287 PHE 0.021 0.002 PHE B 131 TYR 0.032 0.002 TYR 0 329 ARG 0.013 0.001 ARG N 242 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28938 Ramachandran restraints generated. 14469 Oldfield, 0 Emsley, 14469 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28938 Ramachandran restraints generated. 14469 Oldfield, 0 Emsley, 14469 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3559 residues out of total 12519 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 3538 time to evaluate : 9.335 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: A 16 ASP cc_start: 0.6693 (m-30) cc_final: 0.5901 (m-30) REVERT: A 246 ASN cc_start: 0.6717 (m110) cc_final: 0.5950 (p0) REVERT: A 253 MET cc_start: 0.8166 (tmm) cc_final: 0.7547 (tmm) REVERT: A 268 SER cc_start: 0.9047 (p) cc_final: 0.8835 (m) REVERT: A 337 MET cc_start: 0.9057 (ttm) cc_final: 0.8748 (ttm) REVERT: A 347 MET cc_start: 0.7109 (mmp) cc_final: 0.6773 (mmt) REVERT: D 241 LYS cc_start: 0.8912 (ttpt) cc_final: 0.8591 (ttmm) REVERT: D 268 SER cc_start: 0.9101 (p) cc_final: 0.8766 (m) REVERT: D 300 MET cc_start: 0.8594 (ttp) cc_final: 0.8390 (tmm) REVERT: D 304 GLN cc_start: 0.7205 (tt0) cc_final: 0.6957 (tt0) REVERT: F 313 MET cc_start: 0.7385 (tpp) cc_final: 0.7143 (mtt) REVERT: F 325 SER cc_start: 0.9386 (t) cc_final: 0.9093 (p) REVERT: H 16 ASP cc_start: 0.6783 (m-30) cc_final: 0.5998 (m-30) REVERT: H 268 SER cc_start: 0.9065 (p) cc_final: 0.8813 (m) REVERT: H 300 MET cc_start: 0.8460 (ttp) cc_final: 0.8239 (tmm) REVERT: H 347 MET cc_start: 0.7393 (mmp) cc_final: 0.7073 (mmt) REVERT: J 268 SER cc_start: 0.8917 (p) cc_final: 0.8631 (m) REVERT: J 329 TYR cc_start: 0.8131 (p90) cc_final: 0.7655 (p90) REVERT: J 371 ARG cc_start: 0.7687 (ttt180) cc_final: 0.6898 (tpp80) REVERT: L 325 SER cc_start: 0.9265 (t) cc_final: 0.8917 (p) REVERT: L 337 MET cc_start: 0.9125 (tmm) cc_final: 0.8825 (tmm) REVERT: N 170 ILE cc_start: 0.9011 (mm) cc_final: 0.8713 (mt) REVERT: N 268 SER cc_start: 0.9050 (p) cc_final: 0.8743 (m) REVERT: N 342 GLU cc_start: 0.8866 (mp0) cc_final: 0.8155 (mp0) REVERT: N 347 MET cc_start: 0.7162 (mmp) cc_final: 0.6628 (mmt) REVERT: P 16 ASP cc_start: 0.6033 (m-30) cc_final: 0.5446 (m-30) REVERT: P 268 SER cc_start: 0.9003 (p) cc_final: 0.8558 (m) REVERT: P 280 MET cc_start: 0.7986 (tmm) cc_final: 0.7598 (tmm) REVERT: S 280 MET cc_start: 0.8024 (tmm) cc_final: 0.7773 (tmm) REVERT: S 300 MET cc_start: 0.8341 (tmm) cc_final: 0.8057 (tmm) REVERT: S 325 SER cc_start: 0.9269 (t) cc_final: 0.8871 (p) REVERT: U 268 SER cc_start: 0.9196 (p) cc_final: 0.8902 (m) REVERT: U 329 TYR cc_start: 0.8198 (p90) cc_final: 0.7850 (p90) REVERT: U 337 MET cc_start: 0.9026 (ttm) cc_final: 0.8812 (ttm) REVERT: W 165 MET cc_start: 0.7389 (mmt) cc_final: 0.6998 (mmp) REVERT: W 241 LYS cc_start: 0.8790 (ttpt) cc_final: 0.8583 (ttmm) REVERT: W 300 MET cc_start: 0.8628 (ttp) cc_final: 0.8349 (tmm) REVERT: W 304 GLN cc_start: 0.8066 (OUTLIER) cc_final: 0.7851 (tt0) REVERT: W 325 SER cc_start: 0.9350 (t) cc_final: 0.9051 (p) REVERT: W 347 MET cc_start: 0.7268 (mmp) cc_final: 0.6759 (mmt) REVERT: W 383 GLU cc_start: 0.7011 (OUTLIER) cc_final: 0.6538 (pm20) REVERT: Y 10 LEU cc_start: 0.8848 (tp) cc_final: 0.8625 (tp) REVERT: Y 16 ASP cc_start: 0.6320 (m-30) cc_final: 0.6076 (m-30) REVERT: Y 277 ILE cc_start: 0.8475 (mm) cc_final: 0.8261 (mm) REVERT: Y 325 SER cc_start: 0.9258 (t) cc_final: 0.8883 (p) REVERT: Y 347 MET cc_start: 0.7445 (mmp) cc_final: 0.6690 (mmt) REVERT: 0 321 GLN cc_start: 0.6498 (tp40) cc_final: 0.6221 (tp40) REVERT: 0 329 TYR cc_start: 0.8067 (p90) cc_final: 0.7794 (p90) REVERT: 0 337 MET cc_start: 0.9082 (ttm) cc_final: 0.8812 (ttm) REVERT: 0 371 ARG cc_start: 0.8095 (tpp80) cc_final: 0.7636 (ttp-170) REVERT: 2 16 ASP cc_start: 0.6275 (m-30) cc_final: 0.5450 (m-30) REVERT: 4 149 ASN cc_start: 0.7536 (m-40) cc_final: 0.7162 (p0) REVERT: 4 241 LYS cc_start: 0.8883 (ttpt) cc_final: 0.8570 (ttmm) REVERT: 4 268 SER cc_start: 0.9059 (p) cc_final: 0.8767 (m) REVERT: 4 300 MET cc_start: 0.8488 (ttp) cc_final: 0.8085 (tmm) REVERT: 4 325 SER cc_start: 0.9161 (t) cc_final: 0.8916 (p) REVERT: 4 342 GLU cc_start: 0.8524 (mp0) cc_final: 0.8282 (mp0) REVERT: 6 281 TYR cc_start: 0.8495 (m-80) cc_final: 0.8279 (m-80) REVERT: 8 10 LEU cc_start: 0.8772 (tp) cc_final: 0.8381 (tp) REVERT: 8 241 LYS cc_start: 0.8754 (ttpt) cc_final: 0.8480 (ttmm) REVERT: 8 300 MET cc_start: 0.8792 (ttp) cc_final: 0.8310 (tmm) REVERT: 8 325 SER cc_start: 0.9345 (t) cc_final: 0.9026 (p) REVERT: 8 331 LEU cc_start: 0.7736 (mm) cc_final: 0.7201 (mm) REVERT: a 253 MET cc_start: 0.7759 (tpp) cc_final: 0.7471 (ttm) REVERT: a 280 MET cc_start: 0.7970 (tmm) cc_final: 0.7745 (tmm) REVERT: a 300 MET cc_start: 0.8512 (ttp) cc_final: 0.8237 (tmm) REVERT: a 304 GLN cc_start: 0.7411 (tt0) cc_final: 0.7074 (tt0) REVERT: a 325 SER cc_start: 0.9206 (t) cc_final: 0.8937 (p) REVERT: a 329 TYR cc_start: 0.8240 (p90) cc_final: 0.7645 (p90) REVERT: a 371 ARG cc_start: 0.7725 (ttt180) cc_final: 0.7305 (tpp80) REVERT: c 82 GLU cc_start: 0.6128 (mt-10) cc_final: 0.5919 (mt-10) REVERT: c 288 GLU cc_start: 0.8037 (mm-30) cc_final: 0.7831 (mm-30) REVERT: B 16 ASP cc_start: 0.6661 (m-30) cc_final: 0.6345 (m-30) REVERT: B 78 SER cc_start: 0.8283 (m) cc_final: 0.7766 (p) REVERT: B 149 ASN cc_start: 0.7767 (m-40) cc_final: 0.7310 (p0) REVERT: B 300 MET cc_start: 0.8692 (ttp) cc_final: 0.8427 (tmm) REVERT: B 325 SER cc_start: 0.9290 (t) cc_final: 0.8952 (p) REVERT: B 368 MET cc_start: 0.8063 (mmm) cc_final: 0.7793 (mmm) REVERT: e 16 ASP cc_start: 0.6447 (m-30) cc_final: 0.5811 (m-30) REVERT: e 149 ASN cc_start: 0.7620 (m-40) cc_final: 0.7314 (p0) REVERT: e 300 MET cc_start: 0.8669 (ttp) cc_final: 0.8420 (tmm) REVERT: e 304 GLN cc_start: 0.8045 (OUTLIER) cc_final: 0.7704 (tt0) REVERT: g 82 GLU cc_start: 0.5505 (mt-10) cc_final: 0.5119 (mt-10) REVERT: g 165 MET cc_start: 0.7390 (mmt) cc_final: 0.7161 (mmp) REVERT: g 325 SER cc_start: 0.9207 (t) cc_final: 0.8969 (p) REVERT: g 368 MET cc_start: 0.8136 (mmm) cc_final: 0.7761 (tpt) REVERT: i 111 GLN cc_start: 0.5946 (mm110) cc_final: 0.5657 (tm-30) REVERT: i 241 LYS cc_start: 0.8800 (ttpt) cc_final: 0.8384 (ttmm) REVERT: i 329 TYR cc_start: 0.8663 (p90) cc_final: 0.8286 (p90) REVERT: i 347 MET cc_start: 0.7637 (mmt) cc_final: 0.7386 (tpp) REVERT: k 5 LEU cc_start: 0.7976 (mt) cc_final: 0.7564 (mp) REVERT: k 33 HIS cc_start: 0.6717 (OUTLIER) cc_final: 0.6352 (m-70) REVERT: k 131 PHE cc_start: 0.7264 (m-80) cc_final: 0.6977 (m-80) REVERT: k 269 PHE cc_start: 0.8928 (t80) cc_final: 0.8701 (t80) REVERT: k 300 MET cc_start: 0.8611 (ttp) cc_final: 0.8330 (tmm) REVERT: k 321 GLN cc_start: 0.6609 (tp-100) cc_final: 0.6082 (tp-100) REVERT: k 368 MET cc_start: 0.8032 (mmp) cc_final: 0.7693 (tpt) REVERT: m 288 GLU cc_start: 0.8285 (mm-30) cc_final: 0.7996 (mm-30) REVERT: m 300 MET cc_start: 0.8598 (ttp) cc_final: 0.8322 (tmm) REVERT: m 325 SER cc_start: 0.9240 (t) cc_final: 0.8970 (p) REVERT: m 362 PHE cc_start: 0.9099 (t80) cc_final: 0.8897 (t80) REVERT: o 241 LYS cc_start: 0.8882 (ttpt) cc_final: 0.8541 (ttmm) REVERT: o 288 GLU cc_start: 0.8110 (mm-30) cc_final: 0.7826 (mm-30) REVERT: o 300 MET cc_start: 0.8603 (ttp) cc_final: 0.8384 (tmm) REVERT: o 329 TYR cc_start: 0.8464 (p90) cc_final: 0.8064 (p90) REVERT: o 371 ARG cc_start: 0.7676 (ttt180) cc_final: 0.7210 (ttp-170) REVERT: q 16 ASP cc_start: 0.6566 (m-30) cc_final: 0.5848 (m-30) REVERT: q 368 MET cc_start: 0.7893 (mmp) cc_final: 0.7519 (mmt) REVERT: s 16 ASP cc_start: 0.6880 (m-30) cc_final: 0.6669 (m-30) REVERT: s 170 ILE cc_start: 0.9163 (mm) cc_final: 0.8938 (mt) REVERT: s 329 TYR cc_start: 0.8398 (p90) cc_final: 0.8166 (p90) REVERT: u 268 SER cc_start: 0.9151 (p) cc_final: 0.8707 (m) REVERT: w 16 ASP cc_start: 0.6371 (m-30) cc_final: 0.5815 (m-30) REVERT: w 318 ASN cc_start: 0.8160 (p0) cc_final: 0.7923 (p0) REVERT: w 325 SER cc_start: 0.9177 (t) cc_final: 0.8782 (p) REVERT: y 16 ASP cc_start: 0.6414 (m-30) cc_final: 0.5693 (m-30) REVERT: y 268 SER cc_start: 0.9145 (p) cc_final: 0.8873 (m) REVERT: y 300 MET cc_start: 0.8648 (ttp) cc_final: 0.8401 (tmm) REVERT: y 304 GLN cc_start: 0.7386 (tt0) cc_final: 0.7114 (tt0) REVERT: y 329 TYR cc_start: 0.8191 (p90) cc_final: 0.7583 (p90) REVERT: y 371 ARG cc_start: 0.7604 (ttt180) cc_final: 0.7118 (ttp-170) REVERT: AA 16 ASP cc_start: 0.6548 (m-30) cc_final: 0.5851 (m-30) REVERT: AA 55 LEU cc_start: 0.8428 (mp) cc_final: 0.8013 (mt) REVERT: AA 78 SER cc_start: 0.8081 (m) cc_final: 0.7612 (p) REVERT: AA 253 MET cc_start: 0.8314 (tmm) cc_final: 0.7446 (tmm) REVERT: AC 253 MET cc_start: 0.7938 (tpp) cc_final: 0.7477 (ttm) REVERT: AC 277 ILE cc_start: 0.8521 (mm) cc_final: 0.8290 (mm) REVERT: AC 300 MET cc_start: 0.8672 (ttp) cc_final: 0.8412 (tmm) REVERT: AE 268 SER cc_start: 0.9033 (p) cc_final: 0.8621 (m) REVERT: AE 280 MET cc_start: 0.8049 (tmm) cc_final: 0.7786 (tmm) REVERT: AG 10 LEU cc_start: 0.8760 (tp) cc_final: 0.8538 (tp) REVERT: AG 16 ASP cc_start: 0.6735 (m-30) cc_final: 0.6247 (m-30) REVERT: AG 55 LEU cc_start: 0.8386 (mp) cc_final: 0.8127 (mt) REVERT: AG 300 MET cc_start: 0.8663 (ttp) cc_final: 0.8310 (tmm) REVERT: AG 325 SER cc_start: 0.9381 (t) cc_final: 0.9128 (p) REVERT: AG 371 ARG cc_start: 0.7608 (ttp-170) cc_final: 0.6840 (ttp-170) REVERT: AI 241 LYS cc_start: 0.8928 (ttpt) cc_final: 0.8697 (ttmm) REVERT: AI 325 SER cc_start: 0.9274 (t) cc_final: 0.9049 (p) REVERT: AI 371 ARG cc_start: 0.7908 (ttt180) cc_final: 0.7474 (ttp-170) REVERT: AK 10 LEU cc_start: 0.8870 (tp) cc_final: 0.8626 (tp) REVERT: AK 16 ASP cc_start: 0.6426 (m-30) cc_final: 0.5973 (m-30) REVERT: AK 82 GLU cc_start: 0.6006 (mt-10) cc_final: 0.5783 (mt-10) REVERT: AK 149 ASN cc_start: 0.7937 (m-40) cc_final: 0.7150 (p0) REVERT: AK 165 MET cc_start: 0.7774 (mmp) cc_final: 0.7444 (mmp) REVERT: AK 241 LYS cc_start: 0.8755 (ttpt) cc_final: 0.8443 (ttmm) REVERT: AK 362 PHE cc_start: 0.9133 (t80) cc_final: 0.8906 (t80) REVERT: AK 371 ARG cc_start: 0.7861 (ttp-170) cc_final: 0.7415 (ttp-170) REVERT: AM 10 LEU cc_start: 0.8738 (tp) cc_final: 0.8506 (tp) REVERT: AM 204 ARG cc_start: 0.8462 (mtp85) cc_final: 0.7999 (mtp85) REVERT: AM 304 GLN cc_start: 0.7492 (tt0) cc_final: 0.7266 (tt0) REVERT: AM 347 MET cc_start: 0.7597 (mmp) cc_final: 0.7231 (mmt) REVERT: AM 371 ARG cc_start: 0.7203 (ptt90) cc_final: 0.6853 (ttp-170) REVERT: AO 16 ASP cc_start: 0.6500 (m-30) cc_final: 0.5844 (m-30) REVERT: AO 61 ASN cc_start: 0.7135 (t0) cc_final: 0.6881 (t0) REVERT: AO 82 GLU cc_start: 0.6247 (mt-10) cc_final: 0.5944 (mt-10) REVERT: AO 144 PHE cc_start: 0.7696 (m-80) cc_final: 0.7445 (m-10) REVERT: AO 268 SER cc_start: 0.9119 (p) cc_final: 0.8835 (m) outliers start: 21 outliers final: 7 residues processed: 3548 average time/residue: 0.9421 time to fit residues: 5907.7027 Evaluate side-chains 2611 residues out of total 12519 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 2600 time to evaluate : 9.305 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1443 random chunks: chunk 728 optimal weight: 0.0370 chunk 406 optimal weight: 20.0000 chunk 1090 optimal weight: 0.8980 chunk 892 optimal weight: 8.9990 chunk 361 optimal weight: 5.9990 chunk 1312 optimal weight: 20.0000 chunk 1418 optimal weight: 20.0000 chunk 1169 optimal weight: 6.9990 chunk 1301 optimal weight: 6.9990 chunk 447 optimal weight: 20.0000 chunk 1053 optimal weight: 0.4980 overall best weight: 2.8862 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 133 HIS D 133 HIS D 246 ASN ** D 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 133 HIS ** F 202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 246 ASN F 318 ASN F 321 GLN ** H 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 246 ASN H 304 GLN J 133 HIS J 304 GLN J 321 GLN L 33 HIS L 133 HIS L 246 ASN ** L 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 246 ASN ** N 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 133 HIS P 246 ASN P 304 GLN P 318 ASN ** P 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 133 HIS S 246 ASN S 304 GLN ** S 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 246 ASN W 133 HIS W 246 ASN W 318 ASN ** W 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 133 HIS Y 246 ASN ** Y 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 202 GLN 0 246 ASN 2 133 HIS 2 246 ASN ** 2 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 246 ASN 4 304 GLN 4 321 GLN 6 133 HIS 6 246 ASN 6 304 GLN 6 321 GLN 8 133 HIS 8 246 ASN 8 304 GLN a 133 HIS c 133 HIS c 202 GLN ** B 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 246 ASN e 133 HIS e 202 GLN e 246 ASN g 202 GLN g 246 ASN ** g 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 133 HIS i 246 ASN ** i 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 133 HIS k 246 ASN ** k 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 133 HIS m 202 GLN m 246 ASN o 133 HIS o 246 ASN ** o 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 133 HIS q 246 ASN s 133 HIS s 246 ASN s 321 GLN u 318 ASN ** u 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 246 ASN y 133 HIS ** y 202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 321 GLN AA 202 GLN AC 133 HIS AC 246 ASN AC 321 GLN ** AE 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AG 246 ASN AI 133 HIS ** AK 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AM 318 ASN ** AM 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 133 HIS Total number of N/Q/H flips: 78 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7258 moved from start: 0.3991 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.075 122304 Z= 0.183 Angle : 0.624 8.548 166257 Z= 0.311 Chirality : 0.042 0.218 19227 Planarity : 0.005 0.041 20631 Dihedral : 10.990 73.664 19656 Min Nonbonded Distance : 2.155 Molprobity Statistics. All-atom Clashscore : 8.29 Ramachandran Plot: Outliers : 1.08 % Allowed : 9.45 % Favored : 89.47 % Rotamer: Outliers : 0.15 % Allowed : 2.01 % Favored : 97.84 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.56 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.11 (0.06), residues: 14469 helix: -0.60 (0.06), residues: 6981 sheet: -2.39 (0.16), residues: 780 loop : -3.77 (0.06), residues: 6708 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP F 196 HIS 0.004 0.001 HIS q 133 PHE 0.033 0.002 PHE L 116 TYR 0.023 0.002 TYRAO 281 ARG 0.009 0.001 ARGAE 370 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28938 Ramachandran restraints generated. 14469 Oldfield, 0 Emsley, 14469 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28938 Ramachandran restraints generated. 14469 Oldfield, 0 Emsley, 14469 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3318 residues out of total 12519 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 19 poor density : 3299 time to evaluate : 9.382 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: A 78 SER cc_start: 0.8516 (m) cc_final: 0.7946 (p) REVERT: A 246 ASN cc_start: 0.6793 (m110) cc_final: 0.6036 (p0) REVERT: A 253 MET cc_start: 0.8322 (tmm) cc_final: 0.7514 (tmm) REVERT: A 268 SER cc_start: 0.9217 (p) cc_final: 0.8985 (m) REVERT: A 347 MET cc_start: 0.7312 (mmp) cc_final: 0.7051 (mmt) REVERT: D 198 LYS cc_start: 0.7265 (tttt) cc_final: 0.7011 (tttt) REVERT: D 241 LYS cc_start: 0.9007 (ttpt) cc_final: 0.8695 (ttmm) REVERT: D 300 MET cc_start: 0.8640 (ttp) cc_final: 0.8295 (tmm) REVERT: D 342 GLU cc_start: 0.8891 (mp0) cc_final: 0.8419 (mp0) REVERT: D 347 MET cc_start: 0.6958 (mmp) cc_final: 0.6642 (mmt) REVERT: F 167 LEU cc_start: 0.9449 (tp) cc_final: 0.9246 (tp) REVERT: F 300 MET cc_start: 0.8677 (tmm) cc_final: 0.8475 (tmm) REVERT: F 313 MET cc_start: 0.7231 (tpp) cc_final: 0.6929 (mtt) REVERT: H 16 ASP cc_start: 0.6942 (m-30) cc_final: 0.6725 (m-30) REVERT: H 268 SER cc_start: 0.9277 (p) cc_final: 0.9002 (m) REVERT: H 300 MET cc_start: 0.8794 (ttp) cc_final: 0.8420 (tmm) REVERT: J 300 MET cc_start: 0.8414 (tmm) cc_final: 0.8170 (tmm) REVERT: J 368 MET cc_start: 0.7065 (tpt) cc_final: 0.6853 (tpt) REVERT: L 16 ASP cc_start: 0.6619 (m-30) cc_final: 0.6127 (m-30) REVERT: L 55 LEU cc_start: 0.8070 (mt) cc_final: 0.7816 (mt) REVERT: L 325 SER cc_start: 0.9343 (t) cc_final: 0.9026 (p) REVERT: L 383 GLU cc_start: 0.7206 (pm20) cc_final: 0.6850 (pm20) REVERT: N 11 PHE cc_start: 0.7930 (t80) cc_final: 0.7352 (t80) REVERT: N 149 ASN cc_start: 0.7699 (m-40) cc_final: 0.7188 (p0) REVERT: N 170 ILE cc_start: 0.9170 (mm) cc_final: 0.8958 (mt) REVERT: N 233 MET cc_start: 0.7039 (mtp) cc_final: 0.6793 (mtm) REVERT: N 342 GLU cc_start: 0.8831 (mp0) cc_final: 0.8233 (mp0) REVERT: N 347 MET cc_start: 0.7209 (mmp) cc_final: 0.6591 (mmt) REVERT: P 321 GLN cc_start: 0.6295 (mm-40) cc_final: 0.5960 (mm-40) REVERT: S 241 LYS cc_start: 0.9068 (ttpp) cc_final: 0.8732 (ttmm) REVERT: S 300 MET cc_start: 0.8482 (tmm) cc_final: 0.8235 (tmm) REVERT: S 325 SER cc_start: 0.9330 (t) cc_final: 0.9072 (p) REVERT: S 368 MET cc_start: 0.8269 (tpp) cc_final: 0.7985 (tpt) REVERT: U 5 LEU cc_start: 0.7741 (mt) cc_final: 0.7412 (mt) REVERT: U 268 SER cc_start: 0.9167 (p) cc_final: 0.8847 (m) REVERT: U 300 MET cc_start: 0.8365 (tmm) cc_final: 0.8147 (tmm) REVERT: U 304 GLN cc_start: 0.7604 (tt0) cc_final: 0.7325 (tt0) REVERT: U 329 TYR cc_start: 0.8546 (p90) cc_final: 0.8241 (p90) REVERT: U 332 LEU cc_start: 0.8993 (tp) cc_final: 0.8786 (tp) REVERT: U 337 MET cc_start: 0.8842 (ttm) cc_final: 0.8582 (ttm) REVERT: U 342 GLU cc_start: 0.8619 (mp0) cc_final: 0.8285 (mp0) REVERT: W 16 ASP cc_start: 0.6389 (m-30) cc_final: 0.5849 (m-30) REVERT: W 97 VAL cc_start: 0.7441 (t) cc_final: 0.7223 (m) REVERT: W 300 MET cc_start: 0.8637 (ttp) cc_final: 0.8408 (tmm) REVERT: W 325 SER cc_start: 0.9347 (t) cc_final: 0.9117 (p) REVERT: Y 5 LEU cc_start: 0.7620 (mp) cc_final: 0.6942 (mp) REVERT: Y 6 ARG cc_start: 0.8102 (mmm160) cc_final: 0.7870 (mmm-85) REVERT: Y 16 ASP cc_start: 0.6182 (m-30) cc_final: 0.5515 (m-30) REVERT: Y 176 VAL cc_start: 0.8970 (t) cc_final: 0.8674 (p) REVERT: Y 300 MET cc_start: 0.8473 (tmm) cc_final: 0.8265 (tmm) REVERT: Y 325 SER cc_start: 0.9264 (t) cc_final: 0.9038 (p) REVERT: 0 236 LEU cc_start: 0.8780 (tt) cc_final: 0.8569 (tp) REVERT: 0 239 ASP cc_start: 0.7956 (t0) cc_final: 0.7743 (t0) REVERT: 0 241 LYS cc_start: 0.9032 (ttpt) cc_final: 0.8714 (ttmm) REVERT: 0 246 ASN cc_start: 0.7162 (m-40) cc_final: 0.6959 (m110) REVERT: 0 313 MET cc_start: 0.6929 (tpp) cc_final: 0.6605 (mtt) REVERT: 0 329 TYR cc_start: 0.8218 (p90) cc_final: 0.7877 (p90) REVERT: 0 332 LEU cc_start: 0.8871 (tp) cc_final: 0.8564 (tp) REVERT: 0 337 MET cc_start: 0.8955 (ttm) cc_final: 0.8614 (ttm) REVERT: 2 241 LYS cc_start: 0.8993 (ttpt) cc_final: 0.8667 (ttmm) REVERT: 2 246 ASN cc_start: 0.6852 (m-40) cc_final: 0.6638 (m110) REVERT: 2 253 MET cc_start: 0.7832 (ttm) cc_final: 0.7529 (tmm) REVERT: 2 383 GLU cc_start: 0.7084 (pm20) cc_final: 0.6735 (pm20) REVERT: 4 5 LEU cc_start: 0.8121 (mt) cc_final: 0.7891 (mp) REVERT: 4 149 ASN cc_start: 0.7595 (m-40) cc_final: 0.7253 (p0) REVERT: 4 167 LEU cc_start: 0.9264 (tp) cc_final: 0.8997 (tp) REVERT: 4 241 LYS cc_start: 0.9009 (ttpt) cc_final: 0.8794 (ttmm) REVERT: 4 246 ASN cc_start: 0.7051 (m-40) cc_final: 0.6731 (m110) REVERT: 4 300 MET cc_start: 0.8716 (ttp) cc_final: 0.8184 (tmm) REVERT: 4 342 GLU cc_start: 0.8363 (mp0) cc_final: 0.7702 (mp0) REVERT: 6 5 LEU cc_start: 0.7938 (mt) cc_final: 0.7577 (mp) REVERT: 6 246 ASN cc_start: 0.6942 (m-40) cc_final: 0.6739 (m110) REVERT: 6 313 MET cc_start: 0.7305 (tpp) cc_final: 0.6513 (mtt) REVERT: 6 371 ARG cc_start: 0.8276 (tpp80) cc_final: 0.8009 (ttp-170) REVERT: 8 10 LEU cc_start: 0.8823 (tp) cc_final: 0.8547 (tp) REVERT: 8 253 MET cc_start: 0.8218 (tmm) cc_final: 0.7950 (tmm) REVERT: 8 300 MET cc_start: 0.8801 (ttp) cc_final: 0.8251 (tmm) REVERT: 8 325 SER cc_start: 0.9310 (t) cc_final: 0.9083 (p) REVERT: a 165 MET cc_start: 0.7911 (mmm) cc_final: 0.7675 (mmm) REVERT: a 253 MET cc_start: 0.7797 (tpp) cc_final: 0.7258 (tmm) REVERT: a 254 ILE cc_start: 0.6741 (mm) cc_final: 0.6298 (mm) REVERT: a 300 MET cc_start: 0.8482 (ttp) cc_final: 0.8205 (tmm) REVERT: a 304 GLN cc_start: 0.7447 (tt0) cc_final: 0.7201 (tt0) REVERT: a 325 SER cc_start: 0.9258 (t) cc_final: 0.9052 (p) REVERT: a 329 TYR cc_start: 0.8410 (p90) cc_final: 0.7831 (p90) REVERT: B 78 SER cc_start: 0.8221 (m) cc_final: 0.7718 (p) REVERT: B 97 VAL cc_start: 0.7009 (t) cc_final: 0.6796 (m) REVERT: B 149 ASN cc_start: 0.7748 (m-40) cc_final: 0.7375 (p0) REVERT: B 246 ASN cc_start: 0.6970 (m-40) cc_final: 0.6760 (m110) REVERT: B 300 MET cc_start: 0.8664 (ttp) cc_final: 0.8323 (tmm) REVERT: B 325 SER cc_start: 0.9284 (t) cc_final: 0.8999 (p) REVERT: B 342 GLU cc_start: 0.8503 (mp0) cc_final: 0.7918 (mp0) REVERT: e 35 ILE cc_start: 0.8416 (mp) cc_final: 0.8194 (tt) REVERT: e 77 LEU cc_start: 0.9021 (tp) cc_final: 0.8691 (tp) REVERT: e 300 MET cc_start: 0.8631 (ttp) cc_final: 0.8272 (tmm) REVERT: e 321 GLN cc_start: 0.6221 (tp40) cc_final: 0.5927 (tp40) REVERT: e 371 ARG cc_start: 0.8162 (tpp80) cc_final: 0.7852 (tmm160) REVERT: g 82 GLU cc_start: 0.5628 (mt-10) cc_final: 0.5367 (mt-10) REVERT: g 149 ASN cc_start: 0.7517 (m-40) cc_final: 0.7310 (p0) REVERT: g 198 LYS cc_start: 0.7835 (tptm) cc_final: 0.7481 (tptm) REVERT: g 342 GLU cc_start: 0.8653 (mp0) cc_final: 0.8395 (mp0) REVERT: i 6 ARG cc_start: 0.8434 (mmp80) cc_final: 0.7967 (mmm-85) REVERT: i 73 LEU cc_start: 0.9250 (tp) cc_final: 0.9037 (tp) REVERT: i 111 GLN cc_start: 0.6153 (mm110) cc_final: 0.5794 (tm-30) REVERT: i 241 LYS cc_start: 0.8827 (ttpt) cc_final: 0.8505 (ttmm) REVERT: k 269 PHE cc_start: 0.8948 (t80) cc_final: 0.8735 (t80) REVERT: k 300 MET cc_start: 0.8642 (ttp) cc_final: 0.8328 (tmm) REVERT: k 321 GLN cc_start: 0.6468 (tp-100) cc_final: 0.6020 (tp-100) REVERT: m 246 ASN cc_start: 0.7267 (m-40) cc_final: 0.6937 (m110) REVERT: m 300 MET cc_start: 0.8680 (ttp) cc_final: 0.8287 (tmm) REVERT: m 325 SER cc_start: 0.9357 (t) cc_final: 0.9059 (p) REVERT: m 342 GLU cc_start: 0.8712 (mp0) cc_final: 0.8196 (mp0) REVERT: o 77 LEU cc_start: 0.8850 (tp) cc_final: 0.8639 (tp) REVERT: o 241 LYS cc_start: 0.8911 (ttpt) cc_final: 0.8614 (ttmm) REVERT: o 288 GLU cc_start: 0.8016 (mm-30) cc_final: 0.7784 (mm-30) REVERT: o 300 MET cc_start: 0.8744 (ttp) cc_final: 0.8307 (tmm) REVERT: o 321 GLN cc_start: 0.6637 (tp40) cc_final: 0.6346 (tp40) REVERT: o 329 TYR cc_start: 0.8593 (p90) cc_final: 0.8125 (p90) REVERT: o 342 GLU cc_start: 0.8951 (mp0) cc_final: 0.8167 (mp0) REVERT: q 35 ILE cc_start: 0.8552 (mp) cc_final: 0.8296 (tt) REVERT: q 300 MET cc_start: 0.8488 (tmm) cc_final: 0.8288 (tmm) REVERT: q 337 MET cc_start: 0.8981 (ttm) cc_final: 0.8747 (ttm) REVERT: s 5 LEU cc_start: 0.8020 (mp) cc_final: 0.7360 (mp) REVERT: s 153 SER cc_start: 0.7688 (m) cc_final: 0.7413 (m) REVERT: s 315 ILE cc_start: 0.7904 (mt) cc_final: 0.7608 (mt) REVERT: s 342 GLU cc_start: 0.8304 (mp0) cc_final: 0.7904 (mp0) REVERT: u 268 SER cc_start: 0.9140 (p) cc_final: 0.8855 (m) REVERT: u 300 MET cc_start: 0.8616 (tmm) cc_final: 0.8280 (tmm) REVERT: w 78 SER cc_start: 0.8221 (m) cc_final: 0.7581 (p) REVERT: w 176 VAL cc_start: 0.9151 (t) cc_final: 0.8895 (p) REVERT: w 300 MET cc_start: 0.8563 (tmm) cc_final: 0.8316 (tmm) REVERT: w 325 SER cc_start: 0.9269 (t) cc_final: 0.8947 (p) REVERT: y 268 SER cc_start: 0.9191 (p) cc_final: 0.8805 (m) REVERT: y 300 MET cc_start: 0.8764 (ttp) cc_final: 0.8283 (tmm) REVERT: y 315 ILE cc_start: 0.7809 (mm) cc_final: 0.7233 (mt) REVERT: y 329 TYR cc_start: 0.8397 (p90) cc_final: 0.7776 (p90) REVERT: y 368 MET cc_start: 0.8659 (tpp) cc_final: 0.8319 (tpp) REVERT: AA 77 LEU cc_start: 0.8944 (tp) cc_final: 0.8721 (tp) REVERT: AA 78 SER cc_start: 0.8076 (m) cc_final: 0.7557 (p) REVERT: AA 266 LEU cc_start: 0.8913 (mp) cc_final: 0.8686 (mt) REVERT: AA 300 MET cc_start: 0.8472 (tmm) cc_final: 0.8167 (tmm) REVERT: AC 167 LEU cc_start: 0.9397 (tp) cc_final: 0.9181 (tp) REVERT: AC 204 ARG cc_start: 0.7834 (mtp85) cc_final: 0.7355 (mtp85) REVERT: AC 253 MET cc_start: 0.7990 (tpp) cc_final: 0.7668 (ttm) REVERT: AC 300 MET cc_start: 0.8605 (ttp) cc_final: 0.8385 (tmm) REVERT: AC 342 GLU cc_start: 0.8515 (mp0) cc_final: 0.8019 (mp0) REVERT: AE 153 SER cc_start: 0.7661 (m) cc_final: 0.7450 (p) REVERT: AE 300 MET cc_start: 0.8599 (tmm) cc_final: 0.8388 (tmm) REVERT: AG 35 ILE cc_start: 0.8696 (mp) cc_final: 0.8460 (tt) REVERT: AG 300 MET cc_start: 0.8651 (ttp) cc_final: 0.8274 (tmm) REVERT: AG 318 ASN cc_start: 0.7878 (p0) cc_final: 0.7315 (p0) REVERT: AG 321 GLN cc_start: 0.6918 (mp10) cc_final: 0.6601 (mp10) REVERT: AG 325 SER cc_start: 0.9358 (t) cc_final: 0.9032 (p) REVERT: AI 241 LYS cc_start: 0.9009 (ttpt) cc_final: 0.8801 (ttmm) REVERT: AI 253 MET cc_start: 0.8097 (tpp) cc_final: 0.7497 (ttm) REVERT: AI 325 SER cc_start: 0.9276 (t) cc_final: 0.9063 (p) REVERT: AI 329 TYR cc_start: 0.8660 (p90) cc_final: 0.8361 (p90) REVERT: AI 337 MET cc_start: 0.8884 (ttm) cc_final: 0.8622 (ttm) REVERT: AK 149 ASN cc_start: 0.7811 (m-40) cc_final: 0.7264 (p0) REVERT: AK 165 MET cc_start: 0.7699 (mmp) cc_final: 0.7428 (mmp) REVERT: AK 241 LYS cc_start: 0.8823 (ttpt) cc_final: 0.8484 (ttmm) REVERT: AK 347 MET cc_start: 0.7226 (mmp) cc_final: 0.7006 (tpp) REVERT: AM 325 SER cc_start: 0.9119 (p) cc_final: 0.8897 (p) REVERT: AM 347 MET cc_start: 0.7483 (mmp) cc_final: 0.7128 (tpp) REVERT: AO 35 ILE cc_start: 0.8284 (mp) cc_final: 0.8056 (tt) REVERT: AO 144 PHE cc_start: 0.7702 (m-80) cc_final: 0.7381 (m-10) REVERT: AO 371 ARG cc_start: 0.8062 (tpp80) cc_final: 0.7774 (ttp-170) outliers start: 19 outliers final: 4 residues processed: 3305 average time/residue: 0.9186 time to fit residues: 5396.5465 Evaluate side-chains 2459 residues out of total 12519 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 2455 time to evaluate : 9.361 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1443 random chunks: chunk 1297 optimal weight: 40.0000 chunk 986 optimal weight: 9.9990 chunk 681 optimal weight: 10.0000 chunk 145 optimal weight: 9.9990 chunk 626 optimal weight: 20.0000 chunk 881 optimal weight: 20.0000 chunk 1317 optimal weight: 6.9990 chunk 1394 optimal weight: 20.0000 chunk 688 optimal weight: 3.9990 chunk 1248 optimal weight: 9.9990 chunk 375 optimal weight: 5.9990 overall best weight: 7.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 322 ASN ** D 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 61 ASN ** F 202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 322 ASN H 202 GLN H 246 ASN H 322 ASN J 322 ASN L 33 HIS L 202 GLN L 304 GLN ** L 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 322 ASN ** N 202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 246 ASN ** N 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 322 ASN P 304 GLN P 322 ASN S 304 GLN S 322 ASN U 133 HIS U 246 ASN U 322 ASN W 322 ASN Y 246 ASN Y 304 GLN ** Y 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 322 ASN 0 133 HIS 0 322 ASN ** 2 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 322 ASN 4 133 HIS 4 304 GLN ** 4 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 322 ASN 6 322 ASN 8 246 ASN 8 304 GLN 8 322 ASN ** a 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 322 ASN c 322 ASN B 202 GLN B 321 GLN B 322 ASN e 246 ASN e 322 ASN ** g 202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 246 ASN g 322 ASN i 246 ASN i 322 ASN k 33 HIS k 202 GLN k 304 GLN k 322 ASN ** m 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 322 ASN o 173 GLN o 246 ASN o 322 ASN ** q 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 202 GLN q 246 ASN q 322 ASN s 202 GLN s 246 ASN ** s 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 322 ASN u 246 ASN ** u 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 322 ASN w 133 HIS w 202 GLN w 246 ASN ** w 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 322 ASN y 173 GLN y 322 ASN AA 133 HIS AA 322 ASN AC 246 ASN ** AC 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 322 ASN AE 133 HIS AE 246 ASN ** AE 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 322 ASN AG 61 ASN AG 133 HIS ** AG 202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AG 246 ASN AG 304 GLN ** AG 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AG 322 ASN AI 246 ASN AI 304 GLN AI 322 ASN AK 304 GLN AK 322 ASN AM 202 GLN ** AM 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AM 322 ASN AO 202 GLN Total number of N/Q/H flips: 87 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7529 moved from start: 0.4953 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.183 122304 Z= 0.301 Angle : 0.703 9.536 166257 Z= 0.358 Chirality : 0.045 0.206 19227 Planarity : 0.006 0.085 20631 Dihedral : 11.122 73.875 19656 Min Nonbonded Distance : 2.103 Molprobity Statistics. All-atom Clashscore : 10.27 Ramachandran Plot: Outliers : 1.08 % Allowed : 8.58 % Favored : 90.34 % Rotamer: Outliers : 0.11 % Allowed : 3.12 % Favored : 96.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.56 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.09 (0.06), residues: 14469 helix: -0.61 (0.06), residues: 7137 sheet: -2.54 (0.16), residues: 780 loop : -3.79 (0.06), residues: 6552 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP F 146 HIS 0.005 0.001 HIS u 133 PHE 0.034 0.002 PHE P 147 TYR 0.033 0.002 TYR k 199 ARG 0.016 0.001 ARG q 57 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28938 Ramachandran restraints generated. 14469 Oldfield, 0 Emsley, 14469 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28938 Ramachandran restraints generated. 14469 Oldfield, 0 Emsley, 14469 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2727 residues out of total 12519 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 2713 time to evaluate : 9.684 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: A 78 SER cc_start: 0.8422 (m) cc_final: 0.7849 (p) REVERT: A 241 LYS cc_start: 0.8957 (ttpt) cc_final: 0.8545 (ttmm) REVERT: A 268 SER cc_start: 0.9397 (p) cc_final: 0.9145 (m) REVERT: A 300 MET cc_start: 0.8192 (tmm) cc_final: 0.7924 (tmm) REVERT: A 337 MET cc_start: 0.8928 (ttm) cc_final: 0.8584 (ttm) REVERT: D 213 ARG cc_start: 0.7475 (ptm160) cc_final: 0.6987 (ttt-90) REVERT: D 300 MET cc_start: 0.8700 (ttp) cc_final: 0.8421 (tmm) REVERT: D 329 TYR cc_start: 0.8554 (p90) cc_final: 0.8253 (p90) REVERT: F 300 MET cc_start: 0.8710 (tmm) cc_final: 0.8286 (tmm) REVERT: F 347 MET cc_start: 0.7489 (mmp) cc_final: 0.7161 (tpp) REVERT: H 300 MET cc_start: 0.8799 (ttp) cc_final: 0.8482 (tmm) REVERT: H 301 ASN cc_start: 0.8797 (t0) cc_final: 0.8457 (t0) REVERT: H 321 GLN cc_start: 0.6650 (mp10) cc_final: 0.6407 (mp10) REVERT: J 78 SER cc_start: 0.8441 (m) cc_final: 0.8028 (p) REVERT: J 89 GLN cc_start: 0.7305 (pp30) cc_final: 0.6688 (pp30) REVERT: J 165 MET cc_start: 0.8353 (mmm) cc_final: 0.7983 (mmp) REVERT: J 300 MET cc_start: 0.8644 (tmm) cc_final: 0.8433 (tmm) REVERT: J 368 MET cc_start: 0.7666 (tpt) cc_final: 0.7335 (tpt) REVERT: L 33 HIS cc_start: 0.6740 (OUTLIER) cc_final: 0.6535 (m170) REVERT: L 103 GLU cc_start: 0.8184 (tp30) cc_final: 0.7982 (tp30) REVERT: L 253 MET cc_start: 0.7762 (ttm) cc_final: 0.7468 (tmm) REVERT: L 292 GLU cc_start: 0.7963 (mm-30) cc_final: 0.7755 (mm-30) REVERT: L 325 SER cc_start: 0.9432 (t) cc_final: 0.9227 (p) REVERT: L 347 MET cc_start: 0.7485 (mmp) cc_final: 0.7106 (tpp) REVERT: N 78 SER cc_start: 0.8496 (m) cc_final: 0.7935 (p) REVERT: N 149 ASN cc_start: 0.7933 (m-40) cc_final: 0.7440 (p0) REVERT: N 167 LEU cc_start: 0.9263 (tp) cc_final: 0.8918 (tp) REVERT: N 246 ASN cc_start: 0.7443 (m-40) cc_final: 0.7182 (m110) REVERT: N 301 ASN cc_start: 0.8689 (t0) cc_final: 0.8243 (t0) REVERT: N 325 SER cc_start: 0.9216 (p) cc_final: 0.9009 (p) REVERT: P 21 THR cc_start: 0.8039 (t) cc_final: 0.7552 (m) REVERT: P 35 ILE cc_start: 0.8605 (mp) cc_final: 0.8394 (tt) REVERT: P 198 LYS cc_start: 0.7429 (tttm) cc_final: 0.7199 (tttt) REVERT: P 241 LYS cc_start: 0.9001 (ttpt) cc_final: 0.8668 (ttmm) REVERT: P 280 MET cc_start: 0.8023 (tmm) cc_final: 0.7734 (tmm) REVERT: P 300 MET cc_start: 0.8469 (ttm) cc_final: 0.8149 (tmm) REVERT: S 5 LEU cc_start: 0.8209 (mt) cc_final: 0.7987 (mp) REVERT: S 10 LEU cc_start: 0.8835 (tp) cc_final: 0.8560 (tp) REVERT: S 78 SER cc_start: 0.8103 (m) cc_final: 0.7708 (p) REVERT: S 82 GLU cc_start: 0.5821 (mt-10) cc_final: 0.5567 (mt-10) REVERT: S 241 LYS cc_start: 0.9092 (ttpp) cc_final: 0.8861 (ttmm) REVERT: S 300 MET cc_start: 0.8554 (tmm) cc_final: 0.8295 (tmm) REVERT: S 325 SER cc_start: 0.9312 (t) cc_final: 0.9079 (p) REVERT: S 347 MET cc_start: 0.7239 (mmp) cc_final: 0.6877 (tpp) REVERT: S 368 MET cc_start: 0.8834 (tpp) cc_final: 0.8615 (tpp) REVERT: U 5 LEU cc_start: 0.7899 (mt) cc_final: 0.7664 (mt) REVERT: U 76 ILE cc_start: 0.9300 (tp) cc_final: 0.9033 (tp) REVERT: U 268 SER cc_start: 0.9340 (p) cc_final: 0.9034 (m) REVERT: U 300 MET cc_start: 0.8546 (tmm) cc_final: 0.8322 (tmm) REVERT: U 304 GLN cc_start: 0.7713 (tt0) cc_final: 0.7399 (tt0) REVERT: U 329 TYR cc_start: 0.8709 (p90) cc_final: 0.8214 (p90) REVERT: U 342 GLU cc_start: 0.8463 (mp0) cc_final: 0.8063 (mp0) REVERT: W 55 LEU cc_start: 0.8164 (mp) cc_final: 0.7839 (mt) REVERT: W 165 MET cc_start: 0.8294 (mmt) cc_final: 0.7960 (mmp) REVERT: W 213 ARG cc_start: 0.7783 (ptm160) cc_final: 0.7153 (ttt-90) REVERT: W 300 MET cc_start: 0.8736 (ttp) cc_final: 0.8301 (tmm) REVERT: W 347 MET cc_start: 0.7446 (mmp) cc_final: 0.7049 (tpp) REVERT: Y 6 ARG cc_start: 0.8215 (mmm160) cc_final: 0.7959 (mmm-85) REVERT: Y 176 VAL cc_start: 0.8961 (t) cc_final: 0.8627 (p) REVERT: Y 300 MET cc_start: 0.8552 (tmm) cc_final: 0.8311 (tmm) REVERT: 0 76 ILE cc_start: 0.9303 (tp) cc_final: 0.9074 (tp) REVERT: 0 153 SER cc_start: 0.8277 (m) cc_final: 0.8044 (m) REVERT: 0 236 LEU cc_start: 0.8932 (tt) cc_final: 0.8696 (tp) REVERT: 0 241 LYS cc_start: 0.9113 (ttpt) cc_final: 0.8747 (ttmm) REVERT: 0 300 MET cc_start: 0.8394 (tmm) cc_final: 0.8102 (tmm) REVERT: 0 329 TYR cc_start: 0.8389 (p90) cc_final: 0.7918 (p90) REVERT: 0 337 MET cc_start: 0.9004 (ttm) cc_final: 0.8715 (ttm) REVERT: 2 347 MET cc_start: 0.7532 (mmp) cc_final: 0.7177 (tpp) REVERT: 4 167 LEU cc_start: 0.9200 (tp) cc_final: 0.8827 (tp) REVERT: 4 241 LYS cc_start: 0.9040 (ttpt) cc_final: 0.8836 (ttmm) REVERT: 4 300 MET cc_start: 0.8953 (ttp) cc_final: 0.8282 (tmm) REVERT: 4 329 TYR cc_start: 0.8637 (p90) cc_final: 0.8434 (p90) REVERT: 4 342 GLU cc_start: 0.8444 (mp0) cc_final: 0.7973 (mp0) REVERT: 4 347 MET cc_start: 0.7511 (mmp) cc_final: 0.7283 (tpp) REVERT: 6 82 GLU cc_start: 0.5848 (mt-10) cc_final: 0.5627 (mt-10) REVERT: 6 297 GLU cc_start: 0.7137 (mm-30) cc_final: 0.6934 (mm-30) REVERT: 6 300 MET cc_start: 0.8563 (ttm) cc_final: 0.8174 (tmm) REVERT: 6 366 GLN cc_start: 0.8902 (tt0) cc_final: 0.8686 (tt0) REVERT: 6 371 ARG cc_start: 0.8446 (tpp80) cc_final: 0.8152 (tmm160) REVERT: 8 10 LEU cc_start: 0.8785 (tp) cc_final: 0.8516 (tp) REVERT: 8 300 MET cc_start: 0.8943 (ttp) cc_final: 0.8409 (tmm) REVERT: 8 342 GLU cc_start: 0.8378 (mp0) cc_final: 0.8026 (mp0) REVERT: a 253 MET cc_start: 0.8020 (tpp) cc_final: 0.7209 (tmm) REVERT: a 254 ILE cc_start: 0.6709 (mm) cc_final: 0.6307 (mm) REVERT: a 300 MET cc_start: 0.8779 (ttp) cc_final: 0.8368 (tmm) REVERT: a 304 GLN cc_start: 0.7610 (tt0) cc_final: 0.7339 (tt0) REVERT: a 325 SER cc_start: 0.9362 (t) cc_final: 0.9145 (p) REVERT: c 165 MET cc_start: 0.8412 (mmp) cc_final: 0.7997 (mmp) REVERT: c 300 MET cc_start: 0.8493 (tmm) cc_final: 0.8257 (tmm) REVERT: c 342 GLU cc_start: 0.8439 (mp0) cc_final: 0.8235 (mp0) REVERT: B 213 ARG cc_start: 0.7562 (ptm-80) cc_final: 0.7360 (mpt-90) REVERT: B 241 LYS cc_start: 0.8847 (ttpt) cc_final: 0.8555 (ttmm) REVERT: B 300 MET cc_start: 0.8885 (ttp) cc_final: 0.8468 (tmm) REVERT: B 325 SER cc_start: 0.9416 (t) cc_final: 0.9200 (p) REVERT: B 371 ARG cc_start: 0.7648 (ttt180) cc_final: 0.7440 (ttp-170) REVERT: e 6 ARG cc_start: 0.8274 (mmp80) cc_final: 0.8054 (mmm-85) REVERT: e 241 LYS cc_start: 0.8855 (ttpt) cc_final: 0.8521 (ttmm) REVERT: e 300 MET cc_start: 0.8839 (ttp) cc_final: 0.8267 (tmm) REVERT: e 347 MET cc_start: 0.7559 (mmp) cc_final: 0.7215 (tpp) REVERT: e 370 ARG cc_start: 0.7836 (mtm180) cc_final: 0.6981 (mtp180) REVERT: g 5 LEU cc_start: 0.7869 (mt) cc_final: 0.7597 (mt) REVERT: g 82 GLU cc_start: 0.5754 (mt-10) cc_final: 0.5528 (mt-10) REVERT: g 198 LYS cc_start: 0.8239 (tptm) cc_final: 0.7882 (tptp) REVERT: g 300 MET cc_start: 0.8558 (ttm) cc_final: 0.8233 (tmm) REVERT: i 6 ARG cc_start: 0.8413 (mmp80) cc_final: 0.8041 (mmm-85) REVERT: i 241 LYS cc_start: 0.8963 (ttpt) cc_final: 0.8656 (ttmm) REVERT: i 246 ASN cc_start: 0.7551 (m-40) cc_final: 0.7284 (m110) REVERT: i 342 GLU cc_start: 0.8471 (mp0) cc_final: 0.7857 (mp0) REVERT: k 33 HIS cc_start: 0.6669 (OUTLIER) cc_final: 0.6332 (m-70) REVERT: k 89 GLN cc_start: 0.8000 (pp30) cc_final: 0.7402 (pp30) REVERT: k 300 MET cc_start: 0.8844 (ttp) cc_final: 0.8316 (tmm) REVERT: k 321 GLN cc_start: 0.6850 (tp-100) cc_final: 0.6588 (tp-100) REVERT: m 78 SER cc_start: 0.8208 (m) cc_final: 0.7723 (p) REVERT: m 153 SER cc_start: 0.8091 (m) cc_final: 0.7861 (m) REVERT: m 300 MET cc_start: 0.8631 (ttp) cc_final: 0.8223 (tmm) REVERT: m 325 SER cc_start: 0.9453 (t) cc_final: 0.9213 (p) REVERT: m 342 GLU cc_start: 0.8670 (mp0) cc_final: 0.8296 (mp0) REVERT: o 153 SER cc_start: 0.8053 (m) cc_final: 0.7792 (m) REVERT: o 300 MET cc_start: 0.8828 (ttp) cc_final: 0.8362 (tmm) REVERT: o 329 TYR cc_start: 0.8651 (p90) cc_final: 0.8255 (p90) REVERT: o 368 MET cc_start: 0.8807 (tpp) cc_final: 0.8411 (tpt) REVERT: q 153 SER cc_start: 0.8017 (m) cc_final: 0.7521 (p) REVERT: s 76 ILE cc_start: 0.9221 (tp) cc_final: 0.9006 (tp) REVERT: s 204 ARG cc_start: 0.8520 (mtp85) cc_final: 0.7875 (mtt-85) REVERT: s 213 ARG cc_start: 0.7669 (ptm160) cc_final: 0.7064 (ttt-90) REVERT: s 342 GLU cc_start: 0.8380 (mp0) cc_final: 0.7836 (mp0) REVERT: u 300 MET cc_start: 0.8703 (tmm) cc_final: 0.8299 (tmm) REVERT: w 153 SER cc_start: 0.7946 (m) cc_final: 0.7703 (p) REVERT: w 300 MET cc_start: 0.8709 (tmm) cc_final: 0.8379 (tmm) REVERT: w 325 SER cc_start: 0.9363 (t) cc_final: 0.9064 (p) REVERT: w 342 GLU cc_start: 0.8286 (mp0) cc_final: 0.7934 (mp0) REVERT: y 253 MET cc_start: 0.8290 (tpp) cc_final: 0.8079 (tpp) REVERT: y 300 MET cc_start: 0.8874 (ttp) cc_final: 0.8408 (tmm) REVERT: y 342 GLU cc_start: 0.8526 (mp0) cc_final: 0.8111 (mp0) REVERT: AA 78 SER cc_start: 0.8230 (m) cc_final: 0.7763 (p) REVERT: AA 253 MET cc_start: 0.8373 (tmm) cc_final: 0.6977 (tmm) REVERT: AA 300 MET cc_start: 0.8649 (tmm) cc_final: 0.8405 (tmm) REVERT: AA 342 GLU cc_start: 0.8641 (mp0) cc_final: 0.8064 (mp0) REVERT: AC 300 MET cc_start: 0.8845 (ttp) cc_final: 0.8421 (tmm) REVERT: AE 5 LEU cc_start: 0.8046 (mt) cc_final: 0.7699 (mt) REVERT: AE 35 ILE cc_start: 0.8703 (mp) cc_final: 0.8474 (tt) REVERT: AE 241 LYS cc_start: 0.8863 (ttpt) cc_final: 0.8546 (ttmm) REVERT: AE 300 MET cc_start: 0.8770 (tmm) cc_final: 0.8470 (tmm) REVERT: AE 370 ARG cc_start: 0.8045 (mtm110) cc_final: 0.7772 (mtm-85) REVERT: AE 371 ARG cc_start: 0.8162 (ttt-90) cc_final: 0.7954 (ttp-170) REVERT: AG 5 LEU cc_start: 0.8316 (mt) cc_final: 0.8019 (mp) REVERT: AG 300 MET cc_start: 0.8691 (ttp) cc_final: 0.8428 (tmm) REVERT: AG 318 ASN cc_start: 0.8195 (p0) cc_final: 0.7637 (p0) REVERT: AG 325 SER cc_start: 0.9448 (t) cc_final: 0.9207 (p) REVERT: AI 153 SER cc_start: 0.8332 (m) cc_final: 0.8118 (m) REVERT: AI 198 LYS cc_start: 0.8008 (tptt) cc_final: 0.7633 (tmtt) REVERT: AI 241 LYS cc_start: 0.9055 (ttpt) cc_final: 0.8830 (ttmm) REVERT: AI 253 MET cc_start: 0.8531 (tpp) cc_final: 0.7933 (ttm) REVERT: AI 329 TYR cc_start: 0.8698 (p90) cc_final: 0.8355 (p90) REVERT: AI 370 ARG cc_start: 0.7781 (mtm110) cc_final: 0.7544 (mtm110) REVERT: AK 213 ARG cc_start: 0.7673 (ptm160) cc_final: 0.6925 (ttt-90) REVERT: AK 241 LYS cc_start: 0.8969 (ttpt) cc_final: 0.8567 (ttmm) REVERT: AM 342 GLU cc_start: 0.8556 (mp0) cc_final: 0.8116 (mp0) REVERT: AM 347 MET cc_start: 0.7720 (mmp) cc_final: 0.7445 (tpp) REVERT: AO 21 THR cc_start: 0.8251 (t) cc_final: 0.7882 (m) REVERT: AO 275 PHE cc_start: 0.8550 (m-10) cc_final: 0.8314 (m-10) REVERT: AO 347 MET cc_start: 0.7535 (mmp) cc_final: 0.7273 (tpp) REVERT: AO 371 ARG cc_start: 0.8305 (tpp80) cc_final: 0.7947 (ttp-170) outliers start: 14 outliers final: 2 residues processed: 2716 average time/residue: 0.9409 time to fit residues: 4491.1620 Evaluate side-chains 2176 residues out of total 12519 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 2172 time to evaluate : 9.401 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1443 random chunks: chunk 1161 optimal weight: 0.3980 chunk 791 optimal weight: 20.0000 chunk 20 optimal weight: 8.9990 chunk 1038 optimal weight: 5.9990 chunk 575 optimal weight: 30.0000 chunk 1190 optimal weight: 8.9990 chunk 964 optimal weight: 0.0270 chunk 1 optimal weight: 9.9990 chunk 712 optimal weight: 30.0000 chunk 1251 optimal weight: 9.9990 chunk 351 optimal weight: 0.0060 overall best weight: 3.0858 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 33 HIS D 246 ASN ** D 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 322 ASN F 61 ASN F 202 GLN ** F 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 246 ASN J 246 ASN J 304 GLN L 246 ASN ** L 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 89 GLN ** N 202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 246 ASN ** P 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 246 ASN S 304 GLN ** U 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 246 ASN W 246 ASN W 304 GLN ** W 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 246 ASN Y 304 GLN 0 202 GLN 0 246 ASN 0 321 GLN 2 246 ASN 4 321 GLN ** 6 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 246 ASN 6 304 GLN 8 246 ASN 8 304 GLN ** a 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 202 GLN ** B 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 246 ASN ** B 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 246 ASN e 321 GLN g 133 HIS ** g 202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 246 ASN i 321 GLN k 202 GLN ** k 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 89 GLN m 246 ASN ** m 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 246 ASN ** o 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 321 GLN ** q 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 246 ASN s 246 ASN ** s 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 133 HIS w 246 ASN y 246 ASN AC 246 ASN AC 304 GLN ** AC 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 173 GLN AE 246 ASN ** AG 202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AG 246 ASN AI 89 GLN AI 246 ASN AI 304 GLN AK 202 GLN AK 304 GLN AM 89 GLN AM 246 ASN ** AM 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 246 ASN Total number of N/Q/H flips: 57 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7478 moved from start: 0.5184 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.060 122304 Z= 0.178 Angle : 0.609 8.922 166257 Z= 0.304 Chirality : 0.042 0.199 19227 Planarity : 0.005 0.041 20631 Dihedral : 11.146 73.498 19656 Min Nonbonded Distance : 2.111 Molprobity Statistics. All-atom Clashscore : 10.22 Ramachandran Plot: Outliers : 1.07 % Allowed : 7.71 % Favored : 91.22 % Rotamer: Outliers : 0.05 % Allowed : 1.77 % Favored : 98.19 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.56 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.98 (0.06), residues: 14469 helix: -0.52 (0.06), residues: 7371 sheet: -2.46 (0.16), residues: 780 loop : -3.83 (0.06), residues: 6318 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP q 146 HIS 0.002 0.001 HIS 4 33 PHE 0.024 0.002 PHE g 116 TYR 0.020 0.001 TYRAC 329 ARG 0.010 0.000 ARG k 370 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28938 Ramachandran restraints generated. 14469 Oldfield, 0 Emsley, 14469 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28938 Ramachandran restraints generated. 14469 Oldfield, 0 Emsley, 14469 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2782 residues out of total 12519 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 2776 time to evaluate : 9.327 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: A 241 LYS cc_start: 0.8894 (ttpt) cc_final: 0.8520 (ttmm) REVERT: A 318 ASN cc_start: 0.8484 (p0) cc_final: 0.8094 (p0) REVERT: D 153 SER cc_start: 0.8329 (p) cc_final: 0.7868 (p) REVERT: D 300 MET cc_start: 0.8649 (ttp) cc_final: 0.8397 (tmm) REVERT: D 329 TYR cc_start: 0.8489 (p90) cc_final: 0.8161 (p90) REVERT: F 300 MET cc_start: 0.8682 (tmm) cc_final: 0.8326 (tmm) REVERT: F 347 MET cc_start: 0.7230 (mmp) cc_final: 0.6939 (tpp) REVERT: H 176 VAL cc_start: 0.9117 (t) cc_final: 0.8803 (p) REVERT: H 300 MET cc_start: 0.8711 (ttp) cc_final: 0.8245 (tmm) REVERT: H 371 ARG cc_start: 0.7762 (ttt180) cc_final: 0.7419 (ttp-170) REVERT: J 89 GLN cc_start: 0.7275 (pp30) cc_final: 0.6753 (pp30) REVERT: J 165 MET cc_start: 0.8308 (mmm) cc_final: 0.7922 (mmp) REVERT: J 176 VAL cc_start: 0.8857 (t) cc_final: 0.8594 (p) REVERT: L 55 LEU cc_start: 0.8111 (mt) cc_final: 0.7839 (mt) REVERT: L 325 SER cc_start: 0.9430 (t) cc_final: 0.9220 (p) REVERT: L 347 MET cc_start: 0.7417 (mmp) cc_final: 0.7110 (tpp) REVERT: N 5 LEU cc_start: 0.7903 (mt) cc_final: 0.7675 (mp) REVERT: N 78 SER cc_start: 0.8351 (m) cc_final: 0.7852 (p) REVERT: N 176 VAL cc_start: 0.8757 (t) cc_final: 0.8557 (p) REVERT: N 198 LYS cc_start: 0.8035 (tttm) cc_final: 0.7749 (tttt) REVERT: N 246 ASN cc_start: 0.7312 (m-40) cc_final: 0.7107 (m110) REVERT: N 280 MET cc_start: 0.8123 (tmm) cc_final: 0.7773 (tmm) REVERT: N 301 ASN cc_start: 0.8606 (t0) cc_final: 0.8129 (t0) REVERT: N 321 GLN cc_start: 0.7202 (tp40) cc_final: 0.6850 (tp40) REVERT: P 198 LYS cc_start: 0.7227 (tttm) cc_final: 0.6910 (tttt) REVERT: S 82 GLU cc_start: 0.5988 (mt-10) cc_final: 0.5621 (mt-10) REVERT: S 241 LYS cc_start: 0.9051 (ttpp) cc_final: 0.8842 (ttmm) REVERT: S 280 MET cc_start: 0.7893 (tmm) cc_final: 0.7670 (tmm) REVERT: S 300 MET cc_start: 0.8523 (tmm) cc_final: 0.8242 (tmm) REVERT: S 321 GLN cc_start: 0.6270 (mt0) cc_final: 0.6061 (mt0) REVERT: S 347 MET cc_start: 0.7196 (mmp) cc_final: 0.6803 (tpp) REVERT: S 368 MET cc_start: 0.8627 (tpp) cc_final: 0.8187 (tpp) REVERT: U 204 ARG cc_start: 0.8437 (mmm-85) cc_final: 0.8235 (mtt-85) REVERT: U 268 SER cc_start: 0.9287 (p) cc_final: 0.8947 (m) REVERT: U 280 MET cc_start: 0.8078 (tmm) cc_final: 0.7772 (tmm) REVERT: U 304 GLN cc_start: 0.7658 (tt0) cc_final: 0.7394 (tt0) REVERT: U 329 TYR cc_start: 0.8671 (p90) cc_final: 0.8144 (p90) REVERT: U 342 GLU cc_start: 0.8499 (mp0) cc_final: 0.8107 (mp0) REVERT: W 5 LEU cc_start: 0.7745 (mt) cc_final: 0.6572 (mp) REVERT: W 198 LYS cc_start: 0.7715 (tptp) cc_final: 0.7401 (tptp) REVERT: W 300 MET cc_start: 0.8751 (ttp) cc_final: 0.8419 (tmm) REVERT: W 347 MET cc_start: 0.7446 (mmp) cc_final: 0.7150 (tpp) REVERT: Y 6 ARG cc_start: 0.8181 (mmm160) cc_final: 0.7972 (mmm-85) REVERT: Y 153 SER cc_start: 0.7843 (m) cc_final: 0.7586 (m) REVERT: Y 176 VAL cc_start: 0.8921 (t) cc_final: 0.8665 (p) REVERT: Y 300 MET cc_start: 0.8500 (tmm) cc_final: 0.8258 (tmm) REVERT: 0 198 LYS cc_start: 0.7795 (tptm) cc_final: 0.7152 (tptm) REVERT: 0 300 MET cc_start: 0.8364 (tmm) cc_final: 0.8068 (tmm) REVERT: 0 329 TYR cc_start: 0.8301 (p90) cc_final: 0.7662 (p90) REVERT: 0 383 GLU cc_start: 0.7408 (pm20) cc_final: 0.7206 (pm20) REVERT: 2 153 SER cc_start: 0.7940 (m) cc_final: 0.7695 (m) REVERT: 2 266 LEU cc_start: 0.9048 (mp) cc_final: 0.8664 (mt) REVERT: 2 347 MET cc_start: 0.7467 (mmp) cc_final: 0.7159 (tpp) REVERT: 4 167 LEU cc_start: 0.9230 (tp) cc_final: 0.8881 (tp) REVERT: 4 299 LEU cc_start: 0.9275 (tt) cc_final: 0.9028 (tt) REVERT: 4 300 MET cc_start: 0.8871 (ttp) cc_final: 0.8241 (tmm) REVERT: 4 342 GLU cc_start: 0.8306 (mp0) cc_final: 0.7894 (mp0) REVERT: 6 153 SER cc_start: 0.7993 (m) cc_final: 0.7176 (p) REVERT: 6 165 MET cc_start: 0.7999 (mmp) cc_final: 0.7541 (mmp) REVERT: 6 300 MET cc_start: 0.8542 (ttm) cc_final: 0.8255 (tmm) REVERT: 6 371 ARG cc_start: 0.8541 (tpp80) cc_final: 0.8057 (ttp-170) REVERT: 8 10 LEU cc_start: 0.8720 (tp) cc_final: 0.8511 (tp) REVERT: 8 300 MET cc_start: 0.8887 (ttp) cc_final: 0.8064 (tmm) REVERT: 8 342 GLU cc_start: 0.8450 (mp0) cc_final: 0.8189 (mp0) REVERT: a 153 SER cc_start: 0.7821 (m) cc_final: 0.7587 (m) REVERT: a 253 MET cc_start: 0.8048 (tpp) cc_final: 0.7737 (ttm) REVERT: a 300 MET cc_start: 0.8713 (ttp) cc_final: 0.8188 (tmm) REVERT: a 304 GLN cc_start: 0.7595 (tt0) cc_final: 0.7288 (tt0) REVERT: a 321 GLN cc_start: 0.6543 (tp40) cc_final: 0.6296 (tp40) REVERT: a 325 SER cc_start: 0.9323 (t) cc_final: 0.9110 (p) REVERT: a 337 MET cc_start: 0.8824 (ttm) cc_final: 0.8499 (ttm) REVERT: c 5 LEU cc_start: 0.7829 (mp) cc_final: 0.7484 (mp) REVERT: c 300 MET cc_start: 0.8523 (tmm) cc_final: 0.8279 (tmm) REVERT: c 342 GLU cc_start: 0.8497 (mp0) cc_final: 0.7972 (mp0) REVERT: B 165 MET cc_start: 0.7181 (mmp) cc_final: 0.6751 (mmp) REVERT: B 175 TRP cc_start: 0.8944 (m100) cc_final: 0.8408 (m100) REVERT: B 300 MET cc_start: 0.8808 (ttp) cc_final: 0.8251 (tmm) REVERT: B 325 SER cc_start: 0.9391 (t) cc_final: 0.9148 (p) REVERT: e 300 MET cc_start: 0.8802 (ttp) cc_final: 0.8229 (tmm) REVERT: e 321 GLN cc_start: 0.7173 (tp-100) cc_final: 0.6349 (tp-100) REVERT: e 370 ARG cc_start: 0.7539 (mtm180) cc_final: 0.7117 (mtp180) REVERT: e 371 ARG cc_start: 0.8479 (tpp80) cc_final: 0.7931 (tmm160) REVERT: g 198 LYS cc_start: 0.8300 (tptm) cc_final: 0.7889 (tptp) REVERT: g 347 MET cc_start: 0.7899 (mmt) cc_final: 0.7620 (mmt) REVERT: i 6 ARG cc_start: 0.8284 (mmp80) cc_final: 0.8072 (mmm-85) REVERT: i 241 LYS cc_start: 0.8945 (ttpt) cc_final: 0.8651 (ttmm) REVERT: i 337 MET cc_start: 0.8753 (ttm) cc_final: 0.8540 (tpp) REVERT: i 370 ARG cc_start: 0.8043 (mtm110) cc_final: 0.7672 (mtm180) REVERT: k 89 GLN cc_start: 0.7880 (pp30) cc_final: 0.7224 (pp30) REVERT: k 300 MET cc_start: 0.8617 (ttp) cc_final: 0.8288 (tmm) REVERT: k 321 GLN cc_start: 0.6690 (tp-100) cc_final: 0.6381 (tp-100) REVERT: k 370 ARG cc_start: 0.7767 (mtm110) cc_final: 0.7320 (mtp180) REVERT: m 153 SER cc_start: 0.8175 (m) cc_final: 0.7692 (p) REVERT: m 300 MET cc_start: 0.8667 (ttp) cc_final: 0.8272 (tmm) REVERT: m 325 SER cc_start: 0.9416 (t) cc_final: 0.9138 (p) REVERT: m 342 GLU cc_start: 0.8641 (mp0) cc_final: 0.8159 (mp0) REVERT: o 176 VAL cc_start: 0.8565 (t) cc_final: 0.8072 (p) REVERT: o 300 MET cc_start: 0.8727 (ttp) cc_final: 0.8337 (tmm) REVERT: o 321 GLN cc_start: 0.7127 (tp-100) cc_final: 0.6420 (tp-100) REVERT: q 153 SER cc_start: 0.7999 (m) cc_final: 0.7458 (p) REVERT: q 337 MET cc_start: 0.8993 (ttm) cc_final: 0.8703 (ttm) REVERT: s 153 SER cc_start: 0.7841 (m) cc_final: 0.7530 (m) REVERT: s 204 ARG cc_start: 0.8476 (mtp85) cc_final: 0.7984 (mtt-85) REVERT: s 266 LEU cc_start: 0.9274 (mp) cc_final: 0.9072 (mt) REVERT: s 342 GLU cc_start: 0.8247 (mp0) cc_final: 0.7762 (mp0) REVERT: u 300 MET cc_start: 0.8677 (tmm) cc_final: 0.8390 (tmm) REVERT: w 10 LEU cc_start: 0.8919 (tp) cc_final: 0.8716 (tp) REVERT: w 153 SER cc_start: 0.7882 (m) cc_final: 0.7650 (p) REVERT: w 300 MET cc_start: 0.8611 (tmm) cc_final: 0.8296 (tmm) REVERT: w 301 ASN cc_start: 0.8794 (t0) cc_final: 0.8362 (t0) REVERT: w 325 SER cc_start: 0.9352 (t) cc_final: 0.9062 (p) REVERT: w 371 ARG cc_start: 0.7765 (ttt180) cc_final: 0.7469 (ttp-170) REVERT: y 198 LYS cc_start: 0.7819 (tptm) cc_final: 0.7220 (tptp) REVERT: y 300 MET cc_start: 0.8771 (ttp) cc_final: 0.8404 (tmm) REVERT: y 342 GLU cc_start: 0.8633 (mp0) cc_final: 0.8304 (mp0) REVERT: AA 69 LEU cc_start: 0.8824 (tt) cc_final: 0.8522 (tt) REVERT: AA 78 SER cc_start: 0.8107 (m) cc_final: 0.7711 (p) REVERT: AA 253 MET cc_start: 0.8279 (tmm) cc_final: 0.6877 (tmm) REVERT: AA 288 GLU cc_start: 0.8158 (mm-30) cc_final: 0.7825 (mm-30) REVERT: AA 370 ARG cc_start: 0.7957 (mtm-85) cc_final: 0.7702 (mtm-85) REVERT: AC 153 SER cc_start: 0.7736 (m) cc_final: 0.7404 (m) REVERT: AC 167 LEU cc_start: 0.9398 (tp) cc_final: 0.9080 (tp) REVERT: AC 300 MET cc_start: 0.8720 (ttp) cc_final: 0.8492 (tmm) REVERT: AC 342 GLU cc_start: 0.8731 (mp0) cc_final: 0.8117 (mp0) REVERT: AC 347 MET cc_start: 0.8055 (mmt) cc_final: 0.7644 (tpp) REVERT: AC 370 ARG cc_start: 0.8183 (mtm110) cc_final: 0.7639 (mtm180) REVERT: AE 5 LEU cc_start: 0.8058 (mt) cc_final: 0.7769 (mp) REVERT: AE 153 SER cc_start: 0.7949 (m) cc_final: 0.7681 (m) REVERT: AE 167 LEU cc_start: 0.9338 (tp) cc_final: 0.9135 (tp) REVERT: AE 241 LYS cc_start: 0.8877 (ttpt) cc_final: 0.8569 (ttmm) REVERT: AE 300 MET cc_start: 0.8651 (tmm) cc_final: 0.8416 (tmm) REVERT: AE 347 MET cc_start: 0.7758 (mmt) cc_final: 0.7365 (tpp) REVERT: AE 370 ARG cc_start: 0.8139 (mtm110) cc_final: 0.7838 (mtm180) REVERT: AG 55 LEU cc_start: 0.8183 (mt) cc_final: 0.7889 (mt) REVERT: AG 153 SER cc_start: 0.7998 (p) cc_final: 0.7577 (p) REVERT: AG 321 GLN cc_start: 0.6875 (mp10) cc_final: 0.6675 (mp10) REVERT: AG 325 SER cc_start: 0.9455 (t) cc_final: 0.9186 (p) REVERT: AI 153 SER cc_start: 0.8501 (m) cc_final: 0.8238 (m) REVERT: AI 176 VAL cc_start: 0.9067 (t) cc_final: 0.8798 (p) REVERT: AI 253 MET cc_start: 0.8340 (tpp) cc_final: 0.7896 (ttm) REVERT: AI 329 TYR cc_start: 0.8550 (p90) cc_final: 0.8208 (p90) REVERT: AK 5 LEU cc_start: 0.7845 (mp) cc_final: 0.7563 (mp) REVERT: AK 193 LEU cc_start: 0.8052 (tt) cc_final: 0.7835 (tt) REVERT: AK 241 LYS cc_start: 0.8937 (ttpt) cc_final: 0.8564 (ttmm) REVERT: AK 277 ILE cc_start: 0.8896 (mm) cc_final: 0.8693 (mm) REVERT: AM 301 ASN cc_start: 0.8739 (t0) cc_final: 0.8476 (t0) REVERT: AM 342 GLU cc_start: 0.8393 (mp0) cc_final: 0.7917 (mp0) REVERT: AM 347 MET cc_start: 0.7732 (mmp) cc_final: 0.7479 (tpp) REVERT: AM 371 ARG cc_start: 0.7958 (ttt180) cc_final: 0.7630 (ttp-170) REVERT: AO 76 ILE cc_start: 0.9071 (tp) cc_final: 0.8859 (tp) REVERT: AO 176 VAL cc_start: 0.8737 (t) cc_final: 0.8485 (p) REVERT: AO 371 ARG cc_start: 0.8255 (tpp80) cc_final: 0.7864 (ttt-90) outliers start: 6 outliers final: 2 residues processed: 2777 average time/residue: 0.9128 time to fit residues: 4492.0941 Evaluate side-chains 2224 residues out of total 12519 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 2222 time to evaluate : 9.354 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1443 random chunks: chunk 469 optimal weight: 0.6980 chunk 1256 optimal weight: 30.0000 chunk 275 optimal weight: 7.9990 chunk 818 optimal weight: 9.9990 chunk 344 optimal weight: 40.0000 chunk 1396 optimal weight: 9.9990 chunk 1158 optimal weight: 40.0000 chunk 646 optimal weight: 30.0000 chunk 116 optimal weight: 2.9990 chunk 461 optimal weight: 10.0000 chunk 732 optimal weight: 30.0000 overall best weight: 6.3388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 246 ASN ** D 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 202 GLN J 246 ASN J 304 GLN L 33 HIS L 202 GLN L 246 ASN N 89 GLN N 202 GLN ** N 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 246 ASN P 304 GLN ** P 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 202 GLN S 304 GLN U 89 GLN U 246 ASN W 246 ASN Y 89 GLN Y 246 ASN 0 246 ASN ** 0 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 246 ASN ** 2 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 246 ASN ** 4 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 89 GLN 6 246 ASN ** 6 304 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 246 ASN a 89 GLN ** a 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 246 ASN e 246 ASN ** g 202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 246 ASN i 89 GLN i 246 ASN ** i 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 33 HIS k 246 ASN k 304 GLN m 89 GLN m 246 ASN ** m 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 246 ASN ** o 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 89 GLN q 246 ASN s 202 GLN s 246 ASN ** s 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 246 ASN w 106 GLN w 246 ASN y 246 ASN AC 246 ASN ** AC 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 149 ASN AE 202 GLN AE 246 ASN ** AG 202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AG 246 ASN AG 304 GLN ** AI 202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 246 ASN ** AI 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AM 246 ASN AO 89 GLN AO 246 ASN Total number of N/Q/H flips: 54 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7587 moved from start: 0.5604 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.088 122304 Z= 0.271 Angle : 0.658 10.692 166257 Z= 0.332 Chirality : 0.044 0.187 19227 Planarity : 0.005 0.044 20631 Dihedral : 11.263 73.533 19656 Min Nonbonded Distance : 2.097 Molprobity Statistics. All-atom Clashscore : 10.68 Ramachandran Plot: Outliers : 1.06 % Allowed : 9.19 % Favored : 89.75 % Rotamer: Outliers : 0.06 % Allowed : 1.58 % Favored : 98.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.56 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.91 (0.06), residues: 14469 helix: -0.43 (0.06), residues: 7176 sheet: -2.48 (0.16), residues: 780 loop : -3.75 (0.06), residues: 6513 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP N 333 HIS 0.003 0.001 HIS c 33 PHE 0.026 0.002 PHE o 352 TYR 0.022 0.002 TYR B 329 ARG 0.008 0.001 ARG 6 204 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28938 Ramachandran restraints generated. 14469 Oldfield, 0 Emsley, 14469 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28938 Ramachandran restraints generated. 14469 Oldfield, 0 Emsley, 14469 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2643 residues out of total 12519 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 2635 time to evaluate : 9.543 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: A 318 ASN cc_start: 0.8658 (p0) cc_final: 0.8123 (p0) REVERT: A 335 TYR cc_start: 0.9084 (t80) cc_final: 0.8766 (t80) REVERT: D 153 SER cc_start: 0.8380 (p) cc_final: 0.7915 (p) REVERT: D 213 ARG cc_start: 0.7424 (ptm160) cc_final: 0.6979 (ttt-90) REVERT: D 300 MET cc_start: 0.8756 (ttp) cc_final: 0.8534 (tmm) REVERT: D 329 TYR cc_start: 0.8617 (p90) cc_final: 0.8111 (p90) REVERT: F 300 MET cc_start: 0.8740 (tmm) cc_final: 0.8370 (tmm) REVERT: H 176 VAL cc_start: 0.9131 (t) cc_final: 0.8826 (p) REVERT: H 288 GLU cc_start: 0.8275 (mm-30) cc_final: 0.7993 (mm-30) REVERT: H 300 MET cc_start: 0.8782 (ttp) cc_final: 0.8250 (tmm) REVERT: H 325 SER cc_start: 0.9005 (p) cc_final: 0.8801 (p) REVERT: J 89 GLN cc_start: 0.7523 (pp30) cc_final: 0.6789 (pp30) REVERT: J 246 ASN cc_start: 0.7670 (m-40) cc_final: 0.7452 (m110) REVERT: L 76 ILE cc_start: 0.9214 (tp) cc_final: 0.9003 (tp) REVERT: L 300 MET cc_start: 0.8511 (tmm) cc_final: 0.8310 (tmm) REVERT: N 165 MET cc_start: 0.7336 (mmp) cc_final: 0.7025 (mmp) REVERT: N 167 LEU cc_start: 0.9245 (tp) cc_final: 0.8856 (tp) REVERT: N 198 LYS cc_start: 0.8106 (tttm) cc_final: 0.7676 (tttt) REVERT: N 301 ASN cc_start: 0.8689 (t0) cc_final: 0.8274 (t0) REVERT: N 321 GLN cc_start: 0.7430 (tp40) cc_final: 0.7136 (tp40) REVERT: S 5 LEU cc_start: 0.8355 (mt) cc_final: 0.8059 (mp) REVERT: S 153 SER cc_start: 0.7897 (m) cc_final: 0.7646 (m) REVERT: S 241 LYS cc_start: 0.9057 (ttpp) cc_final: 0.8797 (ttmm) REVERT: S 300 MET cc_start: 0.8529 (tmm) cc_final: 0.8235 (tmm) REVERT: S 347 MET cc_start: 0.7434 (mmp) cc_final: 0.7162 (tpp) REVERT: S 368 MET cc_start: 0.8896 (tpp) cc_final: 0.8449 (tpp) REVERT: U 213 ARG cc_start: 0.7577 (ttp80) cc_final: 0.7226 (ttt-90) REVERT: U 268 SER cc_start: 0.9339 (p) cc_final: 0.9135 (m) REVERT: U 329 TYR cc_start: 0.8711 (p90) cc_final: 0.8207 (p90) REVERT: W 5 LEU cc_start: 0.7820 (mt) cc_final: 0.6997 (mp) REVERT: W 213 ARG cc_start: 0.7742 (ptm160) cc_final: 0.7158 (ttt-90) REVERT: W 300 MET cc_start: 0.8725 (ttp) cc_final: 0.8335 (tmm) REVERT: W 347 MET cc_start: 0.7604 (mmp) cc_final: 0.7352 (tpp) REVERT: Y 6 ARG cc_start: 0.8172 (mmm160) cc_final: 0.7968 (mmm-85) REVERT: Y 153 SER cc_start: 0.7803 (m) cc_final: 0.7595 (m) REVERT: Y 300 MET cc_start: 0.8647 (tmm) cc_final: 0.8259 (tmm) REVERT: Y 325 SER cc_start: 0.9197 (p) cc_final: 0.8997 (p) REVERT: Y 342 GLU cc_start: 0.8815 (mp0) cc_final: 0.8581 (mp0) REVERT: 0 153 SER cc_start: 0.8429 (m) cc_final: 0.8195 (m) REVERT: 0 175 TRP cc_start: 0.9058 (m100) cc_final: 0.8766 (m100) REVERT: 0 198 LYS cc_start: 0.7778 (tptm) cc_final: 0.7226 (tptm) REVERT: 0 239 ASP cc_start: 0.8492 (t0) cc_final: 0.8241 (t0) REVERT: 0 300 MET cc_start: 0.8379 (tmm) cc_final: 0.8079 (tmm) REVERT: 0 318 ASN cc_start: 0.8296 (p0) cc_final: 0.8079 (p0) REVERT: 0 329 TYR cc_start: 0.8312 (p90) cc_final: 0.7721 (p90) REVERT: 0 368 MET cc_start: 0.8738 (tpp) cc_final: 0.8368 (tpt) REVERT: 2 153 SER cc_start: 0.7910 (m) cc_final: 0.7581 (m) REVERT: 2 213 ARG cc_start: 0.7637 (ptm160) cc_final: 0.7123 (ttt-90) REVERT: 2 347 MET cc_start: 0.7435 (mmp) cc_final: 0.7060 (tpp) REVERT: 4 167 LEU cc_start: 0.9218 (tp) cc_final: 0.8908 (tp) REVERT: 4 300 MET cc_start: 0.8976 (ttp) cc_final: 0.8292 (tmm) REVERT: 4 329 TYR cc_start: 0.8495 (p90) cc_final: 0.8252 (p90) REVERT: 4 337 MET cc_start: 0.8725 (ttm) cc_final: 0.8491 (tpp) REVERT: 4 347 MET cc_start: 0.7502 (mmp) cc_final: 0.7125 (tpp) REVERT: 6 153 SER cc_start: 0.7806 (m) cc_final: 0.7553 (m) REVERT: 6 246 ASN cc_start: 0.7508 (m-40) cc_final: 0.7258 (m110) REVERT: 6 297 GLU cc_start: 0.7239 (mm-30) cc_final: 0.6983 (mm-30) REVERT: 6 300 MET cc_start: 0.8552 (ttm) cc_final: 0.8217 (tmm) REVERT: 6 371 ARG cc_start: 0.8537 (tpp80) cc_final: 0.8152 (ttp-170) REVERT: 8 153 SER cc_start: 0.8028 (t) cc_final: 0.7811 (p) REVERT: 8 213 ARG cc_start: 0.7651 (ptm160) cc_final: 0.7076 (ttt-90) REVERT: 8 300 MET cc_start: 0.8765 (ttp) cc_final: 0.8261 (tmm) REVERT: 8 347 MET cc_start: 0.7812 (mmt) cc_final: 0.7428 (tpp) REVERT: a 153 SER cc_start: 0.7934 (m) cc_final: 0.7685 (m) REVERT: a 253 MET cc_start: 0.8089 (tpp) cc_final: 0.7333 (tmm) REVERT: a 254 ILE cc_start: 0.7340 (mm) cc_final: 0.6865 (mm) REVERT: a 300 MET cc_start: 0.8791 (ttp) cc_final: 0.8302 (tmm) REVERT: a 321 GLN cc_start: 0.6600 (tp40) cc_final: 0.6155 (tp40) REVERT: c 300 MET cc_start: 0.8601 (tmm) cc_final: 0.8306 (tmm) REVERT: c 342 GLU cc_start: 0.8535 (mp0) cc_final: 0.8022 (mp0) REVERT: c 370 ARG cc_start: 0.7432 (mtm110) cc_final: 0.7158 (mtm110) REVERT: B 213 ARG cc_start: 0.7533 (ptm-80) cc_final: 0.6987 (ttt-90) REVERT: B 300 MET cc_start: 0.8940 (ttp) cc_final: 0.8178 (tmm) REVERT: e 241 LYS cc_start: 0.8827 (ttpt) cc_final: 0.8505 (ttmm) REVERT: e 253 MET cc_start: 0.8378 (tpp) cc_final: 0.8011 (ttm) REVERT: e 300 MET cc_start: 0.8804 (ttp) cc_final: 0.8242 (tmm) REVERT: e 321 GLN cc_start: 0.7374 (tp-100) cc_final: 0.6398 (tp-100) REVERT: g 198 LYS cc_start: 0.8304 (tptm) cc_final: 0.7960 (tptp) REVERT: g 347 MET cc_start: 0.7846 (mmt) cc_final: 0.7568 (mmt) REVERT: i 6 ARG cc_start: 0.8315 (mmp80) cc_final: 0.7966 (mmm-85) REVERT: i 241 LYS cc_start: 0.8897 (ttpt) cc_final: 0.8669 (ttmm) REVERT: i 370 ARG cc_start: 0.8027 (mtm110) cc_final: 0.7750 (mtm180) REVERT: k 33 HIS cc_start: 0.6718 (OUTLIER) cc_final: 0.6499 (m-70) REVERT: k 89 GLN cc_start: 0.8184 (pp30) cc_final: 0.7460 (pp30) REVERT: k 153 SER cc_start: 0.7836 (p) cc_final: 0.7365 (p) REVERT: k 167 LEU cc_start: 0.9285 (tp) cc_final: 0.9037 (tp) REVERT: k 300 MET cc_start: 0.8782 (ttp) cc_final: 0.8366 (tmm) REVERT: m 52 LEU cc_start: 0.9237 (tp) cc_final: 0.9016 (tp) REVERT: m 153 SER cc_start: 0.8208 (m) cc_final: 0.7639 (p) REVERT: m 175 TRP cc_start: 0.9029 (m100) cc_final: 0.8556 (m100) REVERT: m 300 MET cc_start: 0.8682 (ttp) cc_final: 0.8339 (tmm) REVERT: m 325 SER cc_start: 0.9377 (t) cc_final: 0.9124 (p) REVERT: m 342 GLU cc_start: 0.8530 (mp0) cc_final: 0.8153 (mp0) REVERT: o 153 SER cc_start: 0.8209 (m) cc_final: 0.7933 (m) REVERT: o 175 TRP cc_start: 0.9048 (m100) cc_final: 0.8745 (m100) REVERT: o 198 LYS cc_start: 0.7416 (tppt) cc_final: 0.7174 (tptp) REVERT: o 213 ARG cc_start: 0.7987 (mpt-90) cc_final: 0.7609 (ttt-90) REVERT: o 300 MET cc_start: 0.8793 (ttp) cc_final: 0.8334 (tmm) REVERT: o 321 GLN cc_start: 0.7079 (tp-100) cc_final: 0.6299 (tp-100) REVERT: q 153 SER cc_start: 0.8047 (m) cc_final: 0.7533 (p) REVERT: q 321 GLN cc_start: 0.6822 (mt0) cc_final: 0.6505 (mt0) REVERT: s 204 ARG cc_start: 0.8540 (mtp85) cc_final: 0.7975 (mtt-85) REVERT: s 213 ARG cc_start: 0.7704 (ptm160) cc_final: 0.7110 (ttt-90) REVERT: s 329 TYR cc_start: 0.8421 (p90) cc_final: 0.8103 (p90) REVERT: s 342 GLU cc_start: 0.8327 (mp0) cc_final: 0.8082 (mp0) REVERT: s 370 ARG cc_start: 0.7953 (mtm110) cc_final: 0.7745 (mtm110) REVERT: u 300 MET cc_start: 0.8738 (tmm) cc_final: 0.8437 (tmm) REVERT: w 10 LEU cc_start: 0.8962 (tp) cc_final: 0.8723 (tp) REVERT: w 153 SER cc_start: 0.8044 (m) cc_final: 0.7812 (p) REVERT: w 175 TRP cc_start: 0.9075 (m100) cc_final: 0.8505 (m100) REVERT: w 204 ARG cc_start: 0.8950 (mmm-85) cc_final: 0.8414 (mtt-85) REVERT: w 300 MET cc_start: 0.8670 (tmm) cc_final: 0.8287 (tmm) REVERT: w 301 ASN cc_start: 0.8690 (t0) cc_final: 0.8392 (t0) REVERT: w 325 SER cc_start: 0.9357 (t) cc_final: 0.9050 (p) REVERT: w 371 ARG cc_start: 0.7786 (ttt180) cc_final: 0.7549 (ttp-170) REVERT: y 198 LYS cc_start: 0.7774 (tptm) cc_final: 0.7352 (tptp) REVERT: y 300 MET cc_start: 0.8842 (ttp) cc_final: 0.8451 (tmm) REVERT: AA 253 MET cc_start: 0.8425 (tmm) cc_final: 0.7119 (tmm) REVERT: AA 288 GLU cc_start: 0.8202 (mm-30) cc_final: 0.7941 (mm-30) REVERT: AA 342 GLU cc_start: 0.8503 (mp0) cc_final: 0.8036 (mp0) REVERT: AC 153 SER cc_start: 0.7853 (m) cc_final: 0.7568 (m) REVERT: AC 300 MET cc_start: 0.8761 (ttp) cc_final: 0.8238 (tmm) REVERT: AC 342 GLU cc_start: 0.8658 (mp0) cc_final: 0.8206 (mp0) REVERT: AC 347 MET cc_start: 0.8014 (mmt) cc_final: 0.7661 (tpp) REVERT: AE 153 SER cc_start: 0.8093 (m) cc_final: 0.7887 (m) REVERT: AE 167 LEU cc_start: 0.9385 (tp) cc_final: 0.9163 (tp) REVERT: AE 241 LYS cc_start: 0.8890 (ttpt) cc_final: 0.8592 (ttmm) REVERT: AE 300 MET cc_start: 0.8773 (tmm) cc_final: 0.8524 (tmm) REVERT: AE 302 LEU cc_start: 0.8890 (tp) cc_final: 0.8560 (tp) REVERT: AE 347 MET cc_start: 0.7750 (mmt) cc_final: 0.7454 (tpp) REVERT: AE 370 ARG cc_start: 0.8098 (mtm110) cc_final: 0.7829 (mtm180) REVERT: AI 78 SER cc_start: 0.8231 (m) cc_final: 0.7566 (p) REVERT: AI 153 SER cc_start: 0.8420 (m) cc_final: 0.8194 (m) REVERT: AI 176 VAL cc_start: 0.9094 (t) cc_final: 0.8831 (p) REVERT: AI 253 MET cc_start: 0.8509 (tpp) cc_final: 0.8157 (ttm) REVERT: AI 266 LEU cc_start: 0.9235 (mp) cc_final: 0.9029 (mt) REVERT: AI 329 TYR cc_start: 0.8560 (p90) cc_final: 0.8286 (p90) REVERT: AK 213 ARG cc_start: 0.7599 (ptm160) cc_final: 0.6884 (ttt-90) REVERT: AK 241 LYS cc_start: 0.9013 (ttpt) cc_final: 0.8659 (ttmm) REVERT: AK 300 MET cc_start: 0.8692 (tmm) cc_final: 0.8437 (tmm) REVERT: AM 301 ASN cc_start: 0.8782 (t0) cc_final: 0.8507 (t0) REVERT: AM 342 GLU cc_start: 0.8411 (mp0) cc_final: 0.8097 (mp0) REVERT: AM 347 MET cc_start: 0.7826 (mmp) cc_final: 0.7620 (tpp) REVERT: AO 347 MET cc_start: 0.7610 (mmp) cc_final: 0.7286 (tpp) outliers start: 8 outliers final: 1 residues processed: 2638 average time/residue: 0.9404 time to fit residues: 4361.8197 Evaluate side-chains 2152 residues out of total 12519 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 2150 time to evaluate : 9.515 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1443 random chunks: chunk 1346 optimal weight: 4.9990 chunk 157 optimal weight: 5.9990 chunk 795 optimal weight: 20.0000 chunk 1019 optimal weight: 9.9990 chunk 789 optimal weight: 0.0770 chunk 1175 optimal weight: 10.0000 chunk 779 optimal weight: 40.0000 chunk 1390 optimal weight: 3.9990 chunk 870 optimal weight: 10.0000 chunk 847 optimal weight: 8.9990 chunk 642 optimal weight: 8.9990 overall best weight: 4.8146 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 89 GLN D 246 ASN ** D 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 202 GLN L 33 HIS L 246 ASN ** L 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 246 ASN P 304 GLN S 246 ASN S 304 GLN ** S 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 246 ASN W 304 GLN ** W 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 246 ASN 0 89 GLN 0 246 ASN ** 2 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 246 ASN ** 2 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 366 GLN 4 304 GLN 6 133 HIS 8 246 ASN 8 304 GLN B 89 GLN B 246 ASN ** B 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 106 GLN e 246 ASN g 246 ASN ** g 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 33 HIS i 89 GLN i 202 GLN i 246 ASN k 202 GLN k 304 GLN ** k 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 106 GLN m 246 ASN o 246 ASN ** o 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 89 GLN q 106 GLN q 246 ASN ** s 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 246 ASN w 202 GLN w 246 ASN y 106 GLN y 246 ASN AA 89 GLN AA 106 GLN AC 246 ASN AC 321 GLN AE 106 GLN AE 133 HIS AE 246 ASN AG 61 ASN ** AG 202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AG 246 ASN ** AG 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 246 ASN AI 304 GLN AK 304 GLN AM 246 ASN ** AM 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 246 ASN Total number of N/Q/H flips: 56 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7586 moved from start: 0.5865 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 122304 Z= 0.214 Angle : 0.637 11.906 166257 Z= 0.317 Chirality : 0.042 0.196 19227 Planarity : 0.005 0.062 20631 Dihedral : 11.355 73.428 19656 Min Nonbonded Distance : 2.101 Molprobity Statistics. All-atom Clashscore : 10.72 Ramachandran Plot: Outliers : 1.04 % Allowed : 8.46 % Favored : 90.50 % Rotamer: Outliers : 0.06 % Allowed : 1.14 % Favored : 98.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.56 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.82 (0.06), residues: 14469 helix: -0.31 (0.06), residues: 7059 sheet: -2.46 (0.16), residues: 780 loop : -3.71 (0.06), residues: 6630 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP g 146 HIS 0.004 0.001 HIS 6 133 PHE 0.024 0.002 PHE S 116 TYR 0.024 0.001 TYR o 329 ARG 0.012 0.000 ARGAO 370 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28938 Ramachandran restraints generated. 14469 Oldfield, 0 Emsley, 14469 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28938 Ramachandran restraints generated. 14469 Oldfield, 0 Emsley, 14469 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2609 residues out of total 12519 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 2602 time to evaluate : 9.572 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: A 241 LYS cc_start: 0.8791 (ttpt) cc_final: 0.8436 (ttmm) REVERT: A 318 ASN cc_start: 0.8449 (p0) cc_final: 0.8111 (p0) REVERT: A 335 TYR cc_start: 0.9078 (t80) cc_final: 0.8822 (t80) REVERT: D 153 SER cc_start: 0.8349 (p) cc_final: 0.7911 (p) REVERT: D 198 LYS cc_start: 0.7926 (tttt) cc_final: 0.7673 (tttm) REVERT: D 300 MET cc_start: 0.8756 (ttp) cc_final: 0.8435 (tmm) REVERT: D 329 TYR cc_start: 0.8617 (p90) cc_final: 0.8154 (p90) REVERT: F 300 MET cc_start: 0.8687 (tmm) cc_final: 0.8330 (tmm) REVERT: F 343 LEU cc_start: 0.8353 (mp) cc_final: 0.8066 (mp) REVERT: F 347 MET cc_start: 0.7992 (mmt) cc_final: 0.7631 (mmt) REVERT: H 204 ARG cc_start: 0.8680 (mtp85) cc_final: 0.8359 (mtt-85) REVERT: H 288 GLU cc_start: 0.8241 (mm-30) cc_final: 0.7955 (mm-30) REVERT: H 300 MET cc_start: 0.8699 (ttp) cc_final: 0.8354 (tmm) REVERT: J 89 GLN cc_start: 0.7358 (pp30) cc_final: 0.6769 (pp30) REVERT: J 313 MET cc_start: 0.7418 (tpp) cc_final: 0.7212 (mmt) REVERT: L 76 ILE cc_start: 0.9229 (tp) cc_final: 0.8998 (tp) REVERT: L 277 ILE cc_start: 0.8911 (mm) cc_final: 0.8604 (mm) REVERT: L 300 MET cc_start: 0.8465 (tmm) cc_final: 0.8261 (tmm) REVERT: L 321 GLN cc_start: 0.6832 (mt0) cc_final: 0.6552 (mt0) REVERT: L 371 ARG cc_start: 0.8149 (ttt-90) cc_final: 0.7895 (ttp-170) REVERT: N 198 LYS cc_start: 0.7844 (tttm) cc_final: 0.7384 (tttt) REVERT: N 233 MET cc_start: 0.7270 (mtp) cc_final: 0.6993 (mtm) REVERT: N 301 ASN cc_start: 0.8622 (t0) cc_final: 0.8315 (t0) REVERT: N 321 GLN cc_start: 0.7493 (tp40) cc_final: 0.7168 (tp40) REVERT: P 304 GLN cc_start: 0.7668 (OUTLIER) cc_final: 0.7428 (tt0) REVERT: S 175 TRP cc_start: 0.9127 (m100) cc_final: 0.8868 (m100) REVERT: S 241 LYS cc_start: 0.9005 (ttpp) cc_final: 0.8749 (ttmm) REVERT: S 300 MET cc_start: 0.8468 (tmm) cc_final: 0.8215 (tmm) REVERT: S 347 MET cc_start: 0.7385 (mmp) cc_final: 0.7084 (tpp) REVERT: S 368 MET cc_start: 0.8926 (tpp) cc_final: 0.8571 (tpp) REVERT: U 153 SER cc_start: 0.8009 (p) cc_final: 0.7712 (p) REVERT: W 5 LEU cc_start: 0.7850 (mt) cc_final: 0.7532 (mp) REVERT: W 213 ARG cc_start: 0.7662 (ptm160) cc_final: 0.7056 (ttt-90) REVERT: W 300 MET cc_start: 0.8751 (ttp) cc_final: 0.8323 (tmm) REVERT: Y 6 ARG cc_start: 0.8165 (mmm160) cc_final: 0.7951 (mmm-85) REVERT: Y 153 SER cc_start: 0.7833 (m) cc_final: 0.7518 (m) REVERT: Y 176 VAL cc_start: 0.8895 (t) cc_final: 0.8594 (p) REVERT: Y 300 MET cc_start: 0.8615 (tmm) cc_final: 0.8248 (tmm) REVERT: 0 149 ASN cc_start: 0.7690 (m-40) cc_final: 0.7415 (p0) REVERT: 0 198 LYS cc_start: 0.7679 (tptm) cc_final: 0.7140 (tptm) REVERT: 0 300 MET cc_start: 0.8358 (tmm) cc_final: 0.8074 (tmm) REVERT: 0 329 TYR cc_start: 0.8237 (p90) cc_final: 0.7719 (p90) REVERT: 0 370 ARG cc_start: 0.7825 (mtm110) cc_final: 0.7590 (mtm-85) REVERT: 2 153 SER cc_start: 0.7905 (m) cc_final: 0.7600 (m) REVERT: 2 300 MET cc_start: 0.8518 (tmm) cc_final: 0.8318 (tmm) REVERT: 4 167 LEU cc_start: 0.9176 (tp) cc_final: 0.8846 (tp) REVERT: 4 300 MET cc_start: 0.8972 (ttp) cc_final: 0.8338 (tmm) REVERT: 4 329 TYR cc_start: 0.8427 (p90) cc_final: 0.8108 (p90) REVERT: 4 342 GLU cc_start: 0.8342 (mp0) cc_final: 0.7960 (mp0) REVERT: 4 347 MET cc_start: 0.7547 (mmp) cc_final: 0.7163 (tpp) REVERT: 4 370 ARG cc_start: 0.8112 (mtm110) cc_final: 0.7666 (mtm110) REVERT: 6 76 ILE cc_start: 0.9253 (tp) cc_final: 0.9017 (tp) REVERT: 6 153 SER cc_start: 0.7754 (m) cc_final: 0.7518 (m) REVERT: 6 246 ASN cc_start: 0.7553 (m-40) cc_final: 0.7255 (m110) REVERT: 6 371 ARG cc_start: 0.8456 (tpp80) cc_final: 0.8140 (ttp-170) REVERT: 6 383 GLU cc_start: 0.7811 (pm20) cc_final: 0.7445 (pm20) REVERT: 8 167 LEU cc_start: 0.9198 (tp) cc_final: 0.8820 (tp) REVERT: 8 213 ARG cc_start: 0.7646 (ptm160) cc_final: 0.7082 (ttt-90) REVERT: 8 300 MET cc_start: 0.8953 (ttp) cc_final: 0.8298 (tmm) REVERT: a 153 SER cc_start: 0.7929 (m) cc_final: 0.7659 (m) REVERT: a 238 LEU cc_start: 0.9267 (mm) cc_final: 0.9040 (mp) REVERT: a 253 MET cc_start: 0.8179 (tpp) cc_final: 0.7261 (tmm) REVERT: a 254 ILE cc_start: 0.7266 (mm) cc_final: 0.6747 (mm) REVERT: a 300 MET cc_start: 0.8809 (ttp) cc_final: 0.8463 (tmm) REVERT: a 304 GLN cc_start: 0.7492 (tm-30) cc_final: 0.7188 (tm-30) REVERT: c 167 LEU cc_start: 0.9225 (tp) cc_final: 0.8795 (tp) REVERT: c 198 LYS cc_start: 0.7336 (tppp) cc_final: 0.6879 (tttm) REVERT: c 306 MET cc_start: 0.6567 (ptm) cc_final: 0.6275 (ptm) REVERT: c 342 GLU cc_start: 0.8503 (mp0) cc_final: 0.8051 (mp0) REVERT: c 370 ARG cc_start: 0.7454 (mtm110) cc_final: 0.6934 (mtm-85) REVERT: B 153 SER cc_start: 0.8472 (p) cc_final: 0.8136 (p) REVERT: B 213 ARG cc_start: 0.7495 (ptm-80) cc_final: 0.6948 (ttt-90) REVERT: B 300 MET cc_start: 0.8878 (ttp) cc_final: 0.8136 (tmm) REVERT: B 318 ASN cc_start: 0.8209 (p0) cc_final: 0.7957 (p0) REVERT: B 321 GLN cc_start: 0.7064 (mt0) cc_final: 0.6684 (mt0) REVERT: B 370 ARG cc_start: 0.7868 (mtm110) cc_final: 0.7411 (mtm180) REVERT: e 253 MET cc_start: 0.8354 (tpp) cc_final: 0.7938 (ttm) REVERT: e 300 MET cc_start: 0.8809 (ttp) cc_final: 0.8241 (tmm) REVERT: e 321 GLN cc_start: 0.7411 (tp-100) cc_final: 0.6309 (tp-100) REVERT: e 337 MET cc_start: 0.9087 (ttm) cc_final: 0.8679 (ttm) REVERT: e 370 ARG cc_start: 0.7762 (mtm180) cc_final: 0.7417 (mtp180) REVERT: g 89 GLN cc_start: 0.7658 (pp30) cc_final: 0.7438 (pp30) REVERT: g 153 SER cc_start: 0.8306 (p) cc_final: 0.7945 (p) REVERT: g 198 LYS cc_start: 0.8300 (tptm) cc_final: 0.7986 (tptp) REVERT: g 347 MET cc_start: 0.7833 (mmt) cc_final: 0.7423 (tpp) REVERT: i 6 ARG cc_start: 0.8330 (mmp80) cc_final: 0.7996 (mmm-85) REVERT: i 241 LYS cc_start: 0.8940 (ttpt) cc_final: 0.8665 (ttmm) REVERT: i 302 LEU cc_start: 0.8795 (tp) cc_final: 0.8577 (tp) REVERT: i 370 ARG cc_start: 0.7938 (mtm110) cc_final: 0.7713 (mtm180) REVERT: k 5 LEU cc_start: 0.8123 (mt) cc_final: 0.7814 (mp) REVERT: k 89 GLN cc_start: 0.8084 (pp30) cc_final: 0.7877 (pp30) REVERT: k 153 SER cc_start: 0.7889 (p) cc_final: 0.7448 (p) REVERT: k 167 LEU cc_start: 0.9356 (tp) cc_final: 0.9094 (tp) REVERT: k 198 LYS cc_start: 0.7708 (tptt) cc_final: 0.7390 (tptp) REVERT: k 300 MET cc_start: 0.8767 (ttp) cc_final: 0.8436 (tmm) REVERT: k 321 GLN cc_start: 0.7302 (tp-100) cc_final: 0.6580 (tp-100) REVERT: m 153 SER cc_start: 0.8210 (m) cc_final: 0.7647 (p) REVERT: m 175 TRP cc_start: 0.9009 (m100) cc_final: 0.8663 (m100) REVERT: m 300 MET cc_start: 0.8652 (ttp) cc_final: 0.8314 (tmm) REVERT: m 325 SER cc_start: 0.9384 (t) cc_final: 0.9141 (p) REVERT: m 342 GLU cc_start: 0.8540 (mp0) cc_final: 0.8137 (mp0) REVERT: o 52 LEU cc_start: 0.9274 (tp) cc_final: 0.9061 (tp) REVERT: o 153 SER cc_start: 0.8268 (m) cc_final: 0.8028 (m) REVERT: o 175 TRP cc_start: 0.9082 (m100) cc_final: 0.8773 (m100) REVERT: o 246 ASN cc_start: 0.7763 (m-40) cc_final: 0.7501 (m110) REVERT: o 300 MET cc_start: 0.8712 (ttp) cc_final: 0.8302 (tmm) REVERT: q 153 SER cc_start: 0.7964 (m) cc_final: 0.7349 (p) REVERT: q 325 SER cc_start: 0.9080 (p) cc_final: 0.8854 (p) REVERT: s 204 ARG cc_start: 0.8614 (mtp85) cc_final: 0.8066 (mtt-85) REVERT: s 329 TYR cc_start: 0.8500 (p90) cc_final: 0.8235 (p90) REVERT: s 342 GLU cc_start: 0.8294 (mp0) cc_final: 0.8074 (mp0) REVERT: u 52 LEU cc_start: 0.8915 (mt) cc_final: 0.8553 (mp) REVERT: u 300 MET cc_start: 0.8621 (tmm) cc_final: 0.8397 (tmm) REVERT: u 370 ARG cc_start: 0.7878 (mtm180) cc_final: 0.7542 (mtm-85) REVERT: w 10 LEU cc_start: 0.8938 (tp) cc_final: 0.8675 (tp) REVERT: w 153 SER cc_start: 0.8058 (m) cc_final: 0.7840 (p) REVERT: w 175 TRP cc_start: 0.9049 (m100) cc_final: 0.8507 (m100) REVERT: w 266 LEU cc_start: 0.8591 (mt) cc_final: 0.8246 (mt) REVERT: w 300 MET cc_start: 0.8641 (tmm) cc_final: 0.8377 (tmm) REVERT: w 301 ASN cc_start: 0.8727 (t0) cc_final: 0.8380 (t0) REVERT: w 325 SER cc_start: 0.9373 (t) cc_final: 0.9055 (p) REVERT: w 371 ARG cc_start: 0.7716 (ttt180) cc_final: 0.7505 (ttp-170) REVERT: y 52 LEU cc_start: 0.9127 (tp) cc_final: 0.8918 (tp) REVERT: y 55 LEU cc_start: 0.8506 (mm) cc_final: 0.8163 (mt) REVERT: y 175 TRP cc_start: 0.8911 (m100) cc_final: 0.8513 (m100) REVERT: y 198 LYS cc_start: 0.7679 (tptm) cc_final: 0.7181 (tptp) REVERT: y 300 MET cc_start: 0.8802 (ttp) cc_final: 0.8487 (tmm) REVERT: y 370 ARG cc_start: 0.7940 (mtm110) cc_final: 0.7467 (mtm180) REVERT: AA 288 GLU cc_start: 0.8180 (mm-30) cc_final: 0.7873 (mm-30) REVERT: AA 342 GLU cc_start: 0.8400 (mp0) cc_final: 0.8127 (mp0) REVERT: AC 153 SER cc_start: 0.7957 (m) cc_final: 0.7671 (m) REVERT: AC 167 LEU cc_start: 0.9359 (tp) cc_final: 0.9054 (tp) REVERT: AC 300 MET cc_start: 0.8676 (ttp) cc_final: 0.8312 (tmm) REVERT: AC 342 GLU cc_start: 0.8702 (mp0) cc_final: 0.8139 (mp0) REVERT: AC 347 MET cc_start: 0.8033 (mmt) cc_final: 0.7705 (tpp) REVERT: AC 370 ARG cc_start: 0.8020 (mtm110) cc_final: 0.7564 (mtm180) REVERT: AE 55 LEU cc_start: 0.8029 (mt) cc_final: 0.7782 (mt) REVERT: AE 153 SER cc_start: 0.8090 (m) cc_final: 0.7871 (m) REVERT: AE 167 LEU cc_start: 0.9390 (tp) cc_final: 0.9158 (tp) REVERT: AE 241 LYS cc_start: 0.8884 (ttpt) cc_final: 0.8559 (ttmm) REVERT: AE 300 MET cc_start: 0.8776 (tmm) cc_final: 0.8422 (tmm) REVERT: AE 347 MET cc_start: 0.7825 (mmt) cc_final: 0.7426 (tpp) REVERT: AE 370 ARG cc_start: 0.8100 (mtm110) cc_final: 0.7781 (mtm180) REVERT: AG 55 LEU cc_start: 0.8149 (mt) cc_final: 0.7916 (mt) REVERT: AG 321 GLN cc_start: 0.6963 (mp10) cc_final: 0.6556 (mt0) REVERT: AI 153 SER cc_start: 0.8538 (m) cc_final: 0.8312 (m) REVERT: AI 253 MET cc_start: 0.8417 (tpp) cc_final: 0.8110 (ttm) REVERT: AI 329 TYR cc_start: 0.8507 (p90) cc_final: 0.8117 (p90) REVERT: AK 193 LEU cc_start: 0.8104 (tt) cc_final: 0.7832 (tt) REVERT: AK 241 LYS cc_start: 0.8965 (ttpt) cc_final: 0.8642 (ttmm) REVERT: AK 277 ILE cc_start: 0.8957 (mm) cc_final: 0.8696 (mm) REVERT: AK 347 MET cc_start: 0.7766 (mmp) cc_final: 0.7157 (tpp) REVERT: AM 288 GLU cc_start: 0.8140 (mm-30) cc_final: 0.7832 (mm-30) REVERT: AM 301 ASN cc_start: 0.8729 (t0) cc_final: 0.8485 (t0) REVERT: AM 342 GLU cc_start: 0.8350 (mp0) cc_final: 0.8066 (mp0) REVERT: AO 52 LEU cc_start: 0.9084 (tp) cc_final: 0.8857 (tp) REVERT: AO 76 ILE cc_start: 0.9074 (tp) cc_final: 0.8855 (tp) REVERT: AO 176 VAL cc_start: 0.8892 (t) cc_final: 0.8591 (p) REVERT: AO 371 ARG cc_start: 0.8638 (tpp80) cc_final: 0.8070 (tmt170) outliers start: 7 outliers final: 1 residues processed: 2605 average time/residue: 0.9308 time to fit residues: 4280.4840 Evaluate side-chains 2154 residues out of total 12519 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 2152 time to evaluate : 9.369 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1443 random chunks: chunk 860 optimal weight: 2.9990 chunk 555 optimal weight: 30.0000 chunk 830 optimal weight: 0.9990 chunk 418 optimal weight: 40.0000 chunk 273 optimal weight: 4.9990 chunk 269 optimal weight: 6.9990 chunk 884 optimal weight: 8.9990 chunk 947 optimal weight: 0.0470 chunk 687 optimal weight: 10.0000 chunk 129 optimal weight: 6.9990 chunk 1093 optimal weight: 9.9990 overall best weight: 3.2086 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 106 GLN D 246 ASN ** D 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 106 GLN ** H 202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 304 GLN ** J 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 33 HIS ** L 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 89 GLN ** N 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 246 ASN S 304 GLN U 89 GLN U 304 GLN W 304 GLN Y 89 GLN Y 106 GLN Y 246 ASN 0 246 ASN ** 0 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 106 GLN 2 246 ASN 2 304 GLN ** 2 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 366 GLN 4 106 GLN 6 89 GLN 6 106 GLN ** 6 304 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 106 GLN 8 246 ASN a 89 GLN a 106 GLN c 106 GLN B 246 ASN ** B 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 246 ASN g 106 GLN ** g 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 106 GLN i 246 ASN i 304 GLN k 33 HIS k 106 GLN k 202 GLN k 304 GLN ** k 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 89 GLN m 246 ASN o 106 GLN q 89 GLN q 246 ASN s 106 GLN s 133 HIS s 246 ASN ** s 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 89 GLN u 246 ASN u 321 GLN w 202 GLN w 246 ASN y 246 ASN AA 89 GLN AC 106 GLN AC 246 ASN AE 133 HIS ** AG 202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AG 246 ASN AG 304 GLN AI 246 ASN ** AI 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AM 246 ASN ** AM 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 133 HIS AO 246 ASN Total number of N/Q/H flips: 61 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7571 moved from start: 0.5992 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.055 122304 Z= 0.184 Angle : 0.620 11.890 166257 Z= 0.308 Chirality : 0.042 0.214 19227 Planarity : 0.005 0.051 20631 Dihedral : 11.356 73.369 19656 Min Nonbonded Distance : 2.106 Molprobity Statistics. All-atom Clashscore : 10.98 Ramachandran Plot: Outliers : 1.04 % Allowed : 8.22 % Favored : 90.75 % Rotamer: Outliers : 0.08 % Allowed : 0.76 % Favored : 99.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.56 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.72 (0.06), residues: 14469 helix: -0.20 (0.06), residues: 7059 sheet: -2.41 (0.16), residues: 780 loop : -3.69 (0.06), residues: 6630 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.001 TRP L 333 HIS 0.003 0.001 HISAO 133 PHE 0.023 0.001 PHE U 209 TYR 0.021 0.001 TYR B 329 ARG 0.013 0.000 ARGAG 370 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28938 Ramachandran restraints generated. 14469 Oldfield, 0 Emsley, 14469 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28938 Ramachandran restraints generated. 14469 Oldfield, 0 Emsley, 14469 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2599 residues out of total 12519 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 2589 time to evaluate : 9.391 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: A 153 SER cc_start: 0.8275 (p) cc_final: 0.7870 (p) REVERT: A 167 LEU cc_start: 0.9284 (tp) cc_final: 0.8970 (tp) REVERT: A 241 LYS cc_start: 0.8686 (ttpt) cc_final: 0.8399 (ttmm) REVERT: D 153 SER cc_start: 0.8335 (p) cc_final: 0.7898 (p) REVERT: D 198 LYS cc_start: 0.7891 (tttt) cc_final: 0.7621 (tttm) REVERT: D 246 ASN cc_start: 0.7400 (m-40) cc_final: 0.7150 (m110) REVERT: D 300 MET cc_start: 0.8749 (ttp) cc_final: 0.8426 (tmm) REVERT: D 329 TYR cc_start: 0.8620 (p90) cc_final: 0.8181 (p90) REVERT: F 300 MET cc_start: 0.8748 (tmm) cc_final: 0.8368 (tmm) REVERT: F 343 LEU cc_start: 0.8249 (mp) cc_final: 0.7965 (mp) REVERT: F 347 MET cc_start: 0.8063 (mmt) cc_final: 0.7687 (mmt) REVERT: H 204 ARG cc_start: 0.8548 (mtp85) cc_final: 0.8175 (mtt-85) REVERT: H 288 GLU cc_start: 0.8209 (mm-30) cc_final: 0.7893 (mm-30) REVERT: H 300 MET cc_start: 0.8669 (ttp) cc_final: 0.8071 (tmm) REVERT: J 89 GLN cc_start: 0.7549 (pp30) cc_final: 0.6822 (pp30) REVERT: J 329 TYR cc_start: 0.8455 (p90) cc_final: 0.7623 (p90) REVERT: L 76 ILE cc_start: 0.9212 (tp) cc_final: 0.8996 (tp) REVERT: L 167 LEU cc_start: 0.9274 (tp) cc_final: 0.8982 (tp) REVERT: L 371 ARG cc_start: 0.8134 (ttt-90) cc_final: 0.7858 (ttp-170) REVERT: N 153 SER cc_start: 0.7772 (m) cc_final: 0.7567 (m) REVERT: N 170 ILE cc_start: 0.9226 (mm) cc_final: 0.8881 (mt) REVERT: N 321 GLN cc_start: 0.7458 (tp40) cc_final: 0.7056 (tp40) REVERT: P 300 MET cc_start: 0.8509 (tmm) cc_final: 0.8234 (tmm) REVERT: S 153 SER cc_start: 0.7872 (m) cc_final: 0.7609 (m) REVERT: S 175 TRP cc_start: 0.9111 (m100) cc_final: 0.8843 (m100) REVERT: S 241 LYS cc_start: 0.8975 (ttpp) cc_final: 0.8685 (ttmm) REVERT: S 300 MET cc_start: 0.8492 (tmm) cc_final: 0.8239 (tmm) REVERT: S 313 MET cc_start: 0.7057 (tpp) cc_final: 0.6737 (mmt) REVERT: S 347 MET cc_start: 0.7443 (mmp) cc_final: 0.7233 (tpp) REVERT: S 368 MET cc_start: 0.8974 (tpp) cc_final: 0.8635 (tpp) REVERT: W 5 LEU cc_start: 0.7853 (mt) cc_final: 0.6999 (mp) REVERT: W 300 MET cc_start: 0.8777 (ttp) cc_final: 0.8078 (tmm) REVERT: Y 6 ARG cc_start: 0.8112 (mmm160) cc_final: 0.7892 (mmm-85) REVERT: Y 153 SER cc_start: 0.7762 (m) cc_final: 0.7496 (m) REVERT: Y 300 MET cc_start: 0.8579 (tmm) cc_final: 0.8273 (tmm) REVERT: 0 153 SER cc_start: 0.8379 (m) cc_final: 0.8144 (m) REVERT: 0 175 TRP cc_start: 0.9119 (m100) cc_final: 0.8788 (m100) REVERT: 0 198 LYS cc_start: 0.7635 (tptm) cc_final: 0.7103 (tptm) REVERT: 0 300 MET cc_start: 0.8374 (tmm) cc_final: 0.8141 (tmm) REVERT: 0 329 TYR cc_start: 0.8259 (p90) cc_final: 0.7641 (p90) REVERT: 0 337 MET cc_start: 0.8996 (ttm) cc_final: 0.8718 (ttm) REVERT: 0 368 MET cc_start: 0.8810 (tpp) cc_final: 0.8538 (tpt) REVERT: 0 370 ARG cc_start: 0.7745 (mtm110) cc_final: 0.6682 (mtm-85) REVERT: 2 16 ASP cc_start: 0.6392 (m-30) cc_final: 0.6113 (m-30) REVERT: 2 153 SER cc_start: 0.7834 (m) cc_final: 0.7412 (p) REVERT: 4 52 LEU cc_start: 0.9226 (tp) cc_final: 0.8993 (tp) REVERT: 4 86 GLN cc_start: 0.7122 (mp10) cc_final: 0.6907 (pm20) REVERT: 4 167 LEU cc_start: 0.9143 (tp) cc_final: 0.8816 (tp) REVERT: 4 204 ARG cc_start: 0.8481 (mtp85) cc_final: 0.8001 (mtt-85) REVERT: 4 300 MET cc_start: 0.8881 (ttp) cc_final: 0.8357 (tmm) REVERT: 4 329 TYR cc_start: 0.8383 (p90) cc_final: 0.8001 (p90) REVERT: 4 347 MET cc_start: 0.7638 (mmp) cc_final: 0.7189 (tpp) REVERT: 4 370 ARG cc_start: 0.7987 (mtm110) cc_final: 0.7748 (mtm110) REVERT: 6 167 LEU cc_start: 0.9307 (tp) cc_final: 0.9057 (tp) REVERT: 6 300 MET cc_start: 0.8342 (tmm) cc_final: 0.8125 (tmm) REVERT: 6 371 ARG cc_start: 0.8388 (tpp80) cc_final: 0.8080 (ttp-170) REVERT: 8 153 SER cc_start: 0.8145 (m) cc_final: 0.7761 (p) REVERT: 8 167 LEU cc_start: 0.9178 (tp) cc_final: 0.8832 (tp) REVERT: 8 193 LEU cc_start: 0.8241 (tt) cc_final: 0.8018 (tt) REVERT: 8 300 MET cc_start: 0.8854 (ttp) cc_final: 0.8198 (tmm) REVERT: 8 347 MET cc_start: 0.7796 (mmt) cc_final: 0.7552 (tpp) REVERT: a 153 SER cc_start: 0.7945 (m) cc_final: 0.7730 (m) REVERT: a 238 LEU cc_start: 0.9279 (mm) cc_final: 0.9011 (mp) REVERT: a 253 MET cc_start: 0.8144 (tpp) cc_final: 0.7834 (ttm) REVERT: a 300 MET cc_start: 0.8807 (ttp) cc_final: 0.8364 (tmm) REVERT: c 153 SER cc_start: 0.8214 (p) cc_final: 0.7767 (p) REVERT: c 167 LEU cc_start: 0.9252 (tp) cc_final: 0.8873 (tp) REVERT: c 198 LYS cc_start: 0.7382 (tppp) cc_final: 0.6846 (tttm) REVERT: c 306 MET cc_start: 0.6527 (ptm) cc_final: 0.6170 (ptm) REVERT: B 175 TRP cc_start: 0.8967 (m100) cc_final: 0.8565 (m100) REVERT: B 246 ASN cc_start: 0.7316 (m-40) cc_final: 0.7114 (m110) REVERT: B 300 MET cc_start: 0.8852 (ttp) cc_final: 0.8161 (tmm) REVERT: B 318 ASN cc_start: 0.8321 (p0) cc_final: 0.8086 (p0) REVERT: B 321 GLN cc_start: 0.6948 (mt0) cc_final: 0.6554 (mt0) REVERT: B 370 ARG cc_start: 0.7797 (mtm110) cc_final: 0.7483 (mtm180) REVERT: e 193 LEU cc_start: 0.8249 (tt) cc_final: 0.8045 (tt) REVERT: e 246 ASN cc_start: 0.7777 (m-40) cc_final: 0.7564 (m110) REVERT: e 253 MET cc_start: 0.8290 (tpp) cc_final: 0.7973 (ttm) REVERT: e 300 MET cc_start: 0.8745 (ttp) cc_final: 0.8234 (tmm) REVERT: e 321 GLN cc_start: 0.7351 (tp-100) cc_final: 0.6043 (tp-100) REVERT: e 370 ARG cc_start: 0.7708 (mtm180) cc_final: 0.7428 (mtp180) REVERT: e 371 ARG cc_start: 0.8436 (tpp80) cc_final: 0.8089 (ttp-170) REVERT: g 89 GLN cc_start: 0.7746 (pp30) cc_final: 0.7346 (pp30) REVERT: g 153 SER cc_start: 0.8351 (p) cc_final: 0.8001 (p) REVERT: g 347 MET cc_start: 0.7827 (mmt) cc_final: 0.7511 (tpp) REVERT: i 241 LYS cc_start: 0.8882 (ttpt) cc_final: 0.8625 (ttmm) REVERT: i 302 LEU cc_start: 0.8827 (tp) cc_final: 0.8624 (tp) REVERT: k 89 GLN cc_start: 0.8093 (pp30) cc_final: 0.7891 (pp30) REVERT: k 153 SER cc_start: 0.7959 (p) cc_final: 0.7449 (p) REVERT: k 167 LEU cc_start: 0.9338 (tp) cc_final: 0.9113 (tp) REVERT: k 300 MET cc_start: 0.8731 (ttp) cc_final: 0.8275 (tmm) REVERT: k 321 GLN cc_start: 0.7414 (tp-100) cc_final: 0.6391 (tp-100) REVERT: m 52 LEU cc_start: 0.9254 (tp) cc_final: 0.9044 (tp) REVERT: m 153 SER cc_start: 0.8172 (m) cc_final: 0.7599 (p) REVERT: m 175 TRP cc_start: 0.8982 (m100) cc_final: 0.8633 (m100) REVERT: m 300 MET cc_start: 0.8601 (ttp) cc_final: 0.8338 (tmm) REVERT: m 325 SER cc_start: 0.9376 (t) cc_final: 0.9145 (p) REVERT: m 342 GLU cc_start: 0.8340 (mp0) cc_final: 0.8094 (mp0) REVERT: m 347 MET cc_start: 0.7558 (mmt) cc_final: 0.7183 (tpp) REVERT: o 69 LEU cc_start: 0.8833 (tt) cc_final: 0.8536 (tt) REVERT: o 153 SER cc_start: 0.8252 (m) cc_final: 0.8013 (m) REVERT: o 175 TRP cc_start: 0.9045 (m100) cc_final: 0.8798 (m100) REVERT: o 192 GLU cc_start: 0.8011 (tp30) cc_final: 0.7761 (tp30) REVERT: o 198 LYS cc_start: 0.7577 (tptm) cc_final: 0.7001 (tptp) REVERT: o 246 ASN cc_start: 0.7729 (m-40) cc_final: 0.7504 (m110) REVERT: o 300 MET cc_start: 0.8767 (ttp) cc_final: 0.8324 (tmm) REVERT: o 368 MET cc_start: 0.8979 (tpp) cc_final: 0.8746 (tpt) REVERT: q 153 SER cc_start: 0.8001 (m) cc_final: 0.7479 (p) REVERT: q 321 GLN cc_start: 0.6532 (mp10) cc_final: 0.6116 (mt0) REVERT: s 204 ARG cc_start: 0.8610 (mtp85) cc_final: 0.8098 (mtt-85) REVERT: s 329 TYR cc_start: 0.8458 (p90) cc_final: 0.8188 (p90) REVERT: s 342 GLU cc_start: 0.8265 (mp0) cc_final: 0.7899 (mp0) REVERT: u 300 MET cc_start: 0.8696 (tmm) cc_final: 0.8434 (tmm) REVERT: u 306 MET cc_start: 0.6287 (ptm) cc_final: 0.6043 (ptt) REVERT: u 370 ARG cc_start: 0.7815 (mtm180) cc_final: 0.7553 (mtm-85) REVERT: u 371 ARG cc_start: 0.8264 (ttp-170) cc_final: 0.7985 (ttp-170) REVERT: w 10 LEU cc_start: 0.8951 (tp) cc_final: 0.8740 (tp) REVERT: w 175 TRP cc_start: 0.8996 (m100) cc_final: 0.8491 (m100) REVERT: w 266 LEU cc_start: 0.8556 (mt) cc_final: 0.8222 (mt) REVERT: w 300 MET cc_start: 0.8677 (tmm) cc_final: 0.8435 (tmm) REVERT: w 325 SER cc_start: 0.9369 (t) cc_final: 0.9090 (p) REVERT: w 342 GLU cc_start: 0.8343 (mp0) cc_final: 0.7968 (mp0) REVERT: y 55 LEU cc_start: 0.8548 (mm) cc_final: 0.8150 (mt) REVERT: y 175 TRP cc_start: 0.8891 (m100) cc_final: 0.8490 (m100) REVERT: y 198 LYS cc_start: 0.7692 (tptm) cc_final: 0.7384 (tptp) REVERT: y 300 MET cc_start: 0.8800 (ttp) cc_final: 0.8466 (tmm) REVERT: y 370 ARG cc_start: 0.7876 (mtm110) cc_final: 0.7541 (mtm180) REVERT: AA 69 LEU cc_start: 0.8763 (tt) cc_final: 0.8353 (tt) REVERT: AA 198 LYS cc_start: 0.7709 (tppp) cc_final: 0.7093 (tptm) REVERT: AA 253 MET cc_start: 0.8364 (tmm) cc_final: 0.6929 (tmm) REVERT: AA 254 ILE cc_start: 0.7337 (mm) cc_final: 0.7074 (mm) REVERT: AA 288 GLU cc_start: 0.8186 (mm-30) cc_final: 0.7961 (mm-30) REVERT: AA 306 MET cc_start: 0.6011 (ptm) cc_final: 0.5761 (ptt) REVERT: AA 342 GLU cc_start: 0.8459 (mp0) cc_final: 0.8221 (mp0) REVERT: AC 153 SER cc_start: 0.7897 (m) cc_final: 0.7674 (m) REVERT: AC 167 LEU cc_start: 0.9377 (tp) cc_final: 0.9103 (tp) REVERT: AC 198 LYS cc_start: 0.7768 (tptm) cc_final: 0.7413 (tptp) REVERT: AC 246 ASN cc_start: 0.7158 (m-40) cc_final: 0.6879 (m110) REVERT: AC 300 MET cc_start: 0.8742 (ttp) cc_final: 0.8242 (tmm) REVERT: AC 342 GLU cc_start: 0.8683 (mp0) cc_final: 0.8098 (mp0) REVERT: AC 347 MET cc_start: 0.8081 (mmt) cc_final: 0.7632 (tpp) REVERT: AC 370 ARG cc_start: 0.8000 (mtm110) cc_final: 0.7519 (mtm180) REVERT: AE 167 LEU cc_start: 0.9373 (tp) cc_final: 0.9165 (tp) REVERT: AE 241 LYS cc_start: 0.8901 (ttpt) cc_final: 0.8579 (ttmm) REVERT: AE 300 MET cc_start: 0.8807 (tmm) cc_final: 0.8472 (tmm) REVERT: AE 347 MET cc_start: 0.7774 (mmt) cc_final: 0.7485 (tpp) REVERT: AE 370 ARG cc_start: 0.7958 (mtm110) cc_final: 0.7752 (mtm180) REVERT: AE 371 ARG cc_start: 0.8136 (ttt180) cc_final: 0.7885 (tmm160) REVERT: AG 370 ARG cc_start: 0.7814 (mtm110) cc_final: 0.7605 (mtm110) REVERT: AI 5 LEU cc_start: 0.7935 (mt) cc_final: 0.7717 (mp) REVERT: AI 153 SER cc_start: 0.8563 (m) cc_final: 0.8361 (m) REVERT: AI 253 MET cc_start: 0.8438 (tpp) cc_final: 0.8133 (ttm) REVERT: AI 329 TYR cc_start: 0.8495 (p90) cc_final: 0.8119 (p90) REVERT: AI 347 MET cc_start: 0.7895 (mmp) cc_final: 0.7472 (tpp) REVERT: AK 153 SER cc_start: 0.8096 (m) cc_final: 0.7765 (p) REVERT: AK 241 LYS cc_start: 0.9023 (ttpt) cc_final: 0.8668 (ttmm) REVERT: AK 300 MET cc_start: 0.8627 (tmm) cc_final: 0.8415 (tmm) REVERT: AK 347 MET cc_start: 0.7585 (mmp) cc_final: 0.6917 (tpp) REVERT: AM 89 GLN cc_start: 0.8256 (pt0) cc_final: 0.8053 (pt0) REVERT: AM 176 VAL cc_start: 0.9038 (t) cc_final: 0.8793 (p) REVERT: AM 204 ARG cc_start: 0.8703 (mtp85) cc_final: 0.8311 (mtt-85) REVERT: AM 288 GLU cc_start: 0.8117 (mm-30) cc_final: 0.7804 (mm-30) REVERT: AM 301 ASN cc_start: 0.8757 (t0) cc_final: 0.8460 (t0) REVERT: AM 325 SER cc_start: 0.9290 (p) cc_final: 0.9088 (p) REVERT: AM 337 MET cc_start: 0.8879 (ttm) cc_final: 0.8397 (tpp) REVERT: AM 342 GLU cc_start: 0.8297 (mp0) cc_final: 0.8057 (mp0) REVERT: AM 371 ARG cc_start: 0.8125 (ttt180) cc_final: 0.7667 (ttp-170) REVERT: AO 21 THR cc_start: 0.8387 (t) cc_final: 0.7951 (m) REVERT: AO 52 LEU cc_start: 0.9098 (tp) cc_final: 0.8875 (tp) REVERT: AO 76 ILE cc_start: 0.9143 (tp) cc_final: 0.8898 (tp) REVERT: AO 153 SER cc_start: 0.7937 (m) cc_final: 0.7522 (m) outliers start: 10 outliers final: 0 residues processed: 2591 average time/residue: 0.9315 time to fit residues: 4263.1637 Evaluate side-chains 2151 residues out of total 12519 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2151 time to evaluate : 9.296 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1443 random chunks: chunk 1265 optimal weight: 6.9990 chunk 1332 optimal weight: 30.0000 chunk 1215 optimal weight: 5.9990 chunk 1296 optimal weight: 0.1980 chunk 780 optimal weight: 7.9990 chunk 564 optimal weight: 0.7980 chunk 1017 optimal weight: 5.9990 chunk 397 optimal weight: 5.9990 chunk 1171 optimal weight: 5.9990 chunk 1225 optimal weight: 0.9980 chunk 1291 optimal weight: 0.2980 overall best weight: 1.6582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 89 GLN D 106 GLN ** D 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 61 ASN F 318 ASN ** H 202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 246 ASN ** H 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 106 GLN ** J 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 33 HIS ** N 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 304 GLN S 246 ASN U 89 GLN U 106 GLN U 133 HIS W 304 GLN Y 89 GLN Y 246 ASN ** Y 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 246 ASN 0 318 ASN 2 246 ASN 2 304 GLN ** 2 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 304 GLN 4 321 GLN 6 89 GLN 6 133 HIS ** 6 304 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 304 GLN B 89 GLN B 304 GLN ** B 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 89 GLN i 246 ASN i 304 GLN ** i 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 366 GLN k 33 HIS k 304 GLN ** k 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 89 GLN m 246 ASN ** m 304 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 89 GLN q 246 ASN s 246 ASN s 321 GLN u 89 GLN u 246 ASN ** u 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 246 ASN y 246 ASN ** y 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 133 HIS AE 246 ASN AG 202 GLN AG 246 ASN AG 304 GLN ** AG 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 106 GLN AI 133 HIS AI 246 ASN AI 304 GLN AK 304 GLN ** AM 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 133 HIS AO 246 ASN Total number of N/Q/H flips: 54 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7530 moved from start: 0.6071 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.056 122304 Z= 0.158 Angle : 0.613 12.483 166257 Z= 0.302 Chirality : 0.042 0.179 19227 Planarity : 0.005 0.049 20631 Dihedral : 11.320 73.333 19656 Min Nonbonded Distance : 2.146 Molprobity Statistics. All-atom Clashscore : 10.85 Ramachandran Plot: Outliers : 1.03 % Allowed : 7.91 % Favored : 91.06 % Rotamer: Outliers : 0.08 % Allowed : 0.44 % Favored : 99.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.56 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.67 (0.06), residues: 14469 helix: -0.10 (0.06), residues: 7059 sheet: -2.32 (0.16), residues: 780 loop : -3.75 (0.06), residues: 6630 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.001 TRP 8 175 HIS 0.004 0.001 HIS c 133 PHE 0.028 0.001 PHE F 352 TYR 0.022 0.001 TYRAM 329 ARG 0.015 0.000 ARG w 370 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28938 Ramachandran restraints generated. 14469 Oldfield, 0 Emsley, 14469 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28938 Ramachandran restraints generated. 14469 Oldfield, 0 Emsley, 14469 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2651 residues out of total 12519 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 2641 time to evaluate : 9.458 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: A 153 SER cc_start: 0.8357 (p) cc_final: 0.7925 (p) REVERT: A 167 LEU cc_start: 0.9268 (tp) cc_final: 0.9052 (tp) REVERT: A 347 MET cc_start: 0.7499 (mmp) cc_final: 0.7014 (tpp) REVERT: D 153 SER cc_start: 0.8298 (p) cc_final: 0.7863 (p) REVERT: D 246 ASN cc_start: 0.7330 (m-40) cc_final: 0.7100 (m110) REVERT: D 300 MET cc_start: 0.8831 (ttp) cc_final: 0.8420 (tmm) REVERT: D 329 TYR cc_start: 0.8512 (p90) cc_final: 0.8065 (p90) REVERT: F 175 TRP cc_start: 0.9053 (m100) cc_final: 0.8779 (m100) REVERT: F 300 MET cc_start: 0.8793 (tmm) cc_final: 0.8383 (tmm) REVERT: F 318 ASN cc_start: 0.8320 (OUTLIER) cc_final: 0.8078 (p0) REVERT: F 347 MET cc_start: 0.8055 (mmt) cc_final: 0.7681 (mmt) REVERT: H 288 GLU cc_start: 0.8219 (mm-30) cc_final: 0.7916 (mm-30) REVERT: H 300 MET cc_start: 0.8605 (ttp) cc_final: 0.8054 (tmm) REVERT: H 325 SER cc_start: 0.8892 (p) cc_final: 0.8685 (p) REVERT: J 89 GLN cc_start: 0.7521 (pp30) cc_final: 0.6762 (pp30) REVERT: J 318 ASN cc_start: 0.8090 (p0) cc_final: 0.7880 (p0) REVERT: L 5 LEU cc_start: 0.7794 (mp) cc_final: 0.7548 (mp) REVERT: L 167 LEU cc_start: 0.9245 (tp) cc_final: 0.8969 (tp) REVERT: L 371 ARG cc_start: 0.8101 (ttt-90) cc_final: 0.7850 (ttp-170) REVERT: N 170 ILE cc_start: 0.9189 (mm) cc_final: 0.8852 (mt) REVERT: N 321 GLN cc_start: 0.7478 (tp40) cc_final: 0.7011 (tp40) REVERT: P 300 MET cc_start: 0.8516 (tmm) cc_final: 0.8291 (tmm) REVERT: P 337 MET cc_start: 0.8843 (ttm) cc_final: 0.8547 (tpp) REVERT: P 371 ARG cc_start: 0.7826 (ttp-170) cc_final: 0.7582 (ttp-170) REVERT: S 153 SER cc_start: 0.7869 (m) cc_final: 0.7623 (m) REVERT: S 175 TRP cc_start: 0.9079 (m100) cc_final: 0.8823 (m100) REVERT: S 241 LYS cc_start: 0.8964 (ttpp) cc_final: 0.8686 (ttmm) REVERT: S 300 MET cc_start: 0.8463 (tmm) cc_final: 0.8174 (tmm) REVERT: S 306 MET cc_start: 0.5838 (ptm) cc_final: 0.5474 (ptt) REVERT: S 321 GLN cc_start: 0.6175 (mt0) cc_final: 0.5541 (mt0) REVERT: S 347 MET cc_start: 0.7615 (mmp) cc_final: 0.7380 (tpp) REVERT: S 368 MET cc_start: 0.8999 (tpp) cc_final: 0.8606 (tpp) REVERT: U 89 GLN cc_start: 0.8289 (pt0) cc_final: 0.8048 (pt0) REVERT: W 5 LEU cc_start: 0.7798 (mt) cc_final: 0.7556 (mt) REVERT: W 55 LEU cc_start: 0.8424 (mt) cc_final: 0.8203 (mt) REVERT: W 300 MET cc_start: 0.8666 (ttp) cc_final: 0.8321 (tmm) REVERT: Y 6 ARG cc_start: 0.8051 (mmm160) cc_final: 0.7782 (mmm-85) REVERT: Y 153 SER cc_start: 0.7807 (m) cc_final: 0.7311 (p) REVERT: Y 246 ASN cc_start: 0.7778 (m-40) cc_final: 0.7527 (m110) REVERT: Y 300 MET cc_start: 0.8682 (tmm) cc_final: 0.8313 (tmm) REVERT: 0 149 ASN cc_start: 0.7583 (m-40) cc_final: 0.7354 (p0) REVERT: 0 175 TRP cc_start: 0.9097 (m100) cc_final: 0.8783 (m100) REVERT: 0 198 LYS cc_start: 0.7656 (tptm) cc_final: 0.7113 (tptm) REVERT: 0 329 TYR cc_start: 0.8213 (p90) cc_final: 0.7624 (p90) REVERT: 0 337 MET cc_start: 0.9008 (ttm) cc_final: 0.8738 (ttm) REVERT: 0 370 ARG cc_start: 0.7742 (mtm110) cc_final: 0.6116 (mmm160) REVERT: 0 383 GLU cc_start: 0.7479 (pm20) cc_final: 0.7142 (pm20) REVERT: 2 153 SER cc_start: 0.7856 (m) cc_final: 0.7471 (p) REVERT: 2 198 LYS cc_start: 0.7859 (tptm) cc_final: 0.7597 (tptp) REVERT: 4 52 LEU cc_start: 0.9186 (tp) cc_final: 0.8960 (tp) REVERT: 4 167 LEU cc_start: 0.9121 (tp) cc_final: 0.8814 (tp) REVERT: 4 300 MET cc_start: 0.8932 (ttp) cc_final: 0.8412 (tmm) REVERT: 4 313 MET cc_start: 0.7546 (tpp) cc_final: 0.6782 (mmt) REVERT: 4 329 TYR cc_start: 0.8401 (p90) cc_final: 0.8004 (p90) REVERT: 4 337 MET cc_start: 0.8876 (ttm) cc_final: 0.8571 (tpp) REVERT: 4 347 MET cc_start: 0.7508 (mmp) cc_final: 0.7165 (tpp) REVERT: 6 153 SER cc_start: 0.7743 (m) cc_final: 0.7303 (p) REVERT: 6 167 LEU cc_start: 0.9315 (tp) cc_final: 0.9099 (tp) REVERT: 6 371 ARG cc_start: 0.8445 (tpp80) cc_final: 0.7976 (ttp-170) REVERT: 6 383 GLU cc_start: 0.7936 (pm20) cc_final: 0.7623 (pm20) REVERT: 8 153 SER cc_start: 0.8114 (m) cc_final: 0.7746 (p) REVERT: 8 167 LEU cc_start: 0.9164 (tp) cc_final: 0.8826 (tp) REVERT: 8 193 LEU cc_start: 0.8159 (tt) cc_final: 0.7946 (tt) REVERT: 8 300 MET cc_start: 0.8888 (ttp) cc_final: 0.8266 (tmm) REVERT: a 52 LEU cc_start: 0.9290 (tp) cc_final: 0.9077 (tp) REVERT: a 153 SER cc_start: 0.7919 (m) cc_final: 0.7698 (m) REVERT: a 238 LEU cc_start: 0.9255 (mm) cc_final: 0.8991 (mp) REVERT: a 300 MET cc_start: 0.8783 (ttp) cc_final: 0.8427 (tmm) REVERT: a 342 GLU cc_start: 0.8288 (mp0) cc_final: 0.7547 (mp0) REVERT: c 153 SER cc_start: 0.8332 (p) cc_final: 0.7909 (p) REVERT: c 167 LEU cc_start: 0.9269 (tp) cc_final: 0.8921 (tp) REVERT: c 198 LYS cc_start: 0.7324 (tppp) cc_final: 0.6849 (tttm) REVERT: c 306 MET cc_start: 0.6422 (ptm) cc_final: 0.6068 (ptm) REVERT: c 342 GLU cc_start: 0.8176 (mp0) cc_final: 0.7932 (mp0) REVERT: B 175 TRP cc_start: 0.8938 (m100) cc_final: 0.8619 (m100) REVERT: B 204 ARG cc_start: 0.8960 (mmm-85) cc_final: 0.8422 (mtt-85) REVERT: B 292 GLU cc_start: 0.8247 (mm-30) cc_final: 0.7715 (mm-30) REVERT: B 300 MET cc_start: 0.8910 (ttp) cc_final: 0.8062 (tmm) REVERT: B 321 GLN cc_start: 0.6923 (mt0) cc_final: 0.6689 (mt0) REVERT: B 342 GLU cc_start: 0.8542 (mp0) cc_final: 0.8217 (mp0) REVERT: B 370 ARG cc_start: 0.7722 (mtm110) cc_final: 0.7459 (mtm180) REVERT: e 238 LEU cc_start: 0.9262 (mm) cc_final: 0.9049 (mm) REVERT: e 246 ASN cc_start: 0.7789 (m-40) cc_final: 0.7561 (m110) REVERT: e 253 MET cc_start: 0.8313 (tpp) cc_final: 0.7948 (ttm) REVERT: e 300 MET cc_start: 0.8682 (ttp) cc_final: 0.8224 (tmm) REVERT: e 321 GLN cc_start: 0.7411 (tp-100) cc_final: 0.6119 (tp-100) REVERT: e 337 MET cc_start: 0.9055 (ttm) cc_final: 0.8724 (ttm) REVERT: e 342 GLU cc_start: 0.8484 (mp0) cc_final: 0.8267 (mp0) REVERT: e 371 ARG cc_start: 0.8380 (tpp80) cc_final: 0.7999 (ttp-170) REVERT: g 89 GLN cc_start: 0.7663 (pp30) cc_final: 0.7326 (pp30) REVERT: g 153 SER cc_start: 0.8313 (p) cc_final: 0.7961 (p) REVERT: g 342 GLU cc_start: 0.8596 (mp0) cc_final: 0.8321 (mp0) REVERT: g 347 MET cc_start: 0.7896 (mmt) cc_final: 0.7490 (tpp) REVERT: i 241 LYS cc_start: 0.8852 (ttpt) cc_final: 0.8561 (ttmm) REVERT: k 89 GLN cc_start: 0.8096 (pp30) cc_final: 0.7850 (pp30) REVERT: k 153 SER cc_start: 0.7927 (p) cc_final: 0.7439 (p) REVERT: k 167 LEU cc_start: 0.9334 (tp) cc_final: 0.9086 (tp) REVERT: k 300 MET cc_start: 0.8714 (ttp) cc_final: 0.8254 (tmm) REVERT: k 321 GLN cc_start: 0.7261 (tp-100) cc_final: 0.6264 (tp-100) REVERT: k 337 MET cc_start: 0.8997 (ttm) cc_final: 0.8268 (tpp) REVERT: m 153 SER cc_start: 0.8226 (m) cc_final: 0.7661 (p) REVERT: m 300 MET cc_start: 0.8733 (ttp) cc_final: 0.8434 (tmm) REVERT: m 325 SER cc_start: 0.9405 (t) cc_final: 0.9204 (p) REVERT: m 342 GLU cc_start: 0.8342 (mp0) cc_final: 0.8114 (mp0) REVERT: o 69 LEU cc_start: 0.8821 (tt) cc_final: 0.8503 (tt) REVERT: o 153 SER cc_start: 0.8212 (m) cc_final: 0.7983 (m) REVERT: o 167 LEU cc_start: 0.9172 (tp) cc_final: 0.8950 (tp) REVERT: o 175 TRP cc_start: 0.9034 (m100) cc_final: 0.8779 (m100) REVERT: o 198 LYS cc_start: 0.7558 (tptm) cc_final: 0.6949 (tptp) REVERT: o 246 ASN cc_start: 0.7647 (m-40) cc_final: 0.7422 (m110) REVERT: o 300 MET cc_start: 0.8725 (ttp) cc_final: 0.8337 (tmm) REVERT: q 153 SER cc_start: 0.8062 (m) cc_final: 0.7529 (p) REVERT: q 325 SER cc_start: 0.9034 (p) cc_final: 0.8808 (p) REVERT: q 370 ARG cc_start: 0.8084 (mtm-85) cc_final: 0.7618 (mtm-85) REVERT: s 153 SER cc_start: 0.7993 (m) cc_final: 0.7613 (m) REVERT: s 204 ARG cc_start: 0.8529 (mtp85) cc_final: 0.8225 (mtt-85) REVERT: s 313 MET cc_start: 0.6900 (mmt) cc_final: 0.6489 (mmt) REVERT: s 329 TYR cc_start: 0.8434 (p90) cc_final: 0.8183 (p90) REVERT: u 204 ARG cc_start: 0.8929 (mmm-85) cc_final: 0.8314 (mtp85) REVERT: u 300 MET cc_start: 0.8727 (tmm) cc_final: 0.8352 (tmm) REVERT: u 306 MET cc_start: 0.6244 (ptm) cc_final: 0.6041 (ptt) REVERT: u 337 MET cc_start: 0.8850 (ttm) cc_final: 0.8623 (tpp) REVERT: u 370 ARG cc_start: 0.7778 (mtm180) cc_final: 0.7566 (mtm-85) REVERT: w 10 LEU cc_start: 0.9044 (tp) cc_final: 0.8804 (tp) REVERT: w 175 TRP cc_start: 0.9030 (m100) cc_final: 0.8659 (m100) REVERT: w 176 VAL cc_start: 0.9153 (t) cc_final: 0.8853 (p) REVERT: w 266 LEU cc_start: 0.8560 (mt) cc_final: 0.8225 (mt) REVERT: w 325 SER cc_start: 0.9371 (t) cc_final: 0.9113 (p) REVERT: w 342 GLU cc_start: 0.8358 (mp0) cc_final: 0.8018 (mp0) REVERT: w 370 ARG cc_start: 0.7916 (mtm110) cc_final: 0.7604 (mtm110) REVERT: y 55 LEU cc_start: 0.8464 (mm) cc_final: 0.8099 (mt) REVERT: y 175 TRP cc_start: 0.8994 (m100) cc_final: 0.8555 (m100) REVERT: y 198 LYS cc_start: 0.7645 (tptm) cc_final: 0.7292 (tptp) REVERT: y 277 ILE cc_start: 0.8599 (mm) cc_final: 0.8300 (mm) REVERT: y 300 MET cc_start: 0.8790 (ttp) cc_final: 0.8521 (tmm) REVERT: y 302 LEU cc_start: 0.8758 (tp) cc_final: 0.8377 (tp) REVERT: y 313 MET cc_start: 0.7267 (tpp) cc_final: 0.7027 (mmt) REVERT: AA 10 LEU cc_start: 0.9034 (tp) cc_final: 0.8814 (tp) REVERT: AA 69 LEU cc_start: 0.8734 (tt) cc_final: 0.8381 (tt) REVERT: AA 253 MET cc_start: 0.8308 (tmm) cc_final: 0.7078 (tmm) REVERT: AA 254 ILE cc_start: 0.7190 (mm) cc_final: 0.6894 (mm) REVERT: AA 288 GLU cc_start: 0.8193 (mm-30) cc_final: 0.7912 (mm-30) REVERT: AA 306 MET cc_start: 0.6041 (ptm) cc_final: 0.5770 (ptt) REVERT: AA 321 GLN cc_start: 0.7076 (mt0) cc_final: 0.6718 (mt0) REVERT: AA 347 MET cc_start: 0.7265 (tpp) cc_final: 0.6942 (tpp) REVERT: AC 167 LEU cc_start: 0.9396 (tp) cc_final: 0.9118 (tp) REVERT: AC 246 ASN cc_start: 0.7090 (m-40) cc_final: 0.6841 (m110) REVERT: AC 300 MET cc_start: 0.8751 (ttp) cc_final: 0.8251 (tmm) REVERT: AC 329 TYR cc_start: 0.8190 (p90) cc_final: 0.7931 (p90) REVERT: AC 342 GLU cc_start: 0.8670 (mp0) cc_final: 0.8065 (mp0) REVERT: AC 347 MET cc_start: 0.7954 (mmt) cc_final: 0.7613 (tpp) REVERT: AC 370 ARG cc_start: 0.7882 (mtm110) cc_final: 0.7527 (mtm180) REVERT: AE 241 LYS cc_start: 0.8892 (ttpt) cc_final: 0.8588 (ttmm) REVERT: AE 300 MET cc_start: 0.8806 (tmm) cc_final: 0.8587 (tmm) REVERT: AE 347 MET cc_start: 0.7952 (mmt) cc_final: 0.7481 (tpp) REVERT: AE 370 ARG cc_start: 0.8058 (mtm110) cc_final: 0.7665 (mtm180) REVERT: AG 89 GLN cc_start: 0.8250 (pt0) cc_final: 0.7733 (mm110) REVERT: AG 342 GLU cc_start: 0.8369 (mp0) cc_final: 0.8160 (mp0) REVERT: AI 82 GLU cc_start: 0.6493 (mt-10) cc_final: 0.6199 (mt-10) REVERT: AI 153 SER cc_start: 0.8528 (m) cc_final: 0.8315 (m) REVERT: AI 176 VAL cc_start: 0.9033 (t) cc_final: 0.8826 (p) REVERT: AI 302 LEU cc_start: 0.8646 (tp) cc_final: 0.8350 (tp) REVERT: AI 329 TYR cc_start: 0.8491 (p90) cc_final: 0.8050 (p90) REVERT: AI 347 MET cc_start: 0.7814 (mmp) cc_final: 0.7401 (tpp) REVERT: AK 61 ASN cc_start: 0.7867 (t0) cc_final: 0.7507 (t0) REVERT: AK 89 GLN cc_start: 0.8260 (pt0) cc_final: 0.7893 (pt0) REVERT: AK 153 SER cc_start: 0.8015 (m) cc_final: 0.7616 (p) REVERT: AK 193 LEU cc_start: 0.8093 (tt) cc_final: 0.7832 (tt) REVERT: AK 241 LYS cc_start: 0.8999 (ttpt) cc_final: 0.8638 (ttmm) REVERT: AK 347 MET cc_start: 0.7601 (mmp) cc_final: 0.7292 (tpp) REVERT: AM 176 VAL cc_start: 0.9050 (t) cc_final: 0.8752 (p) REVERT: AM 204 ARG cc_start: 0.8666 (mtp85) cc_final: 0.8212 (mtt-85) REVERT: AM 288 GLU cc_start: 0.8162 (mm-30) cc_final: 0.7815 (mm-30) REVERT: AM 301 ASN cc_start: 0.8637 (t0) cc_final: 0.8437 (t0) REVERT: AM 325 SER cc_start: 0.9166 (p) cc_final: 0.8962 (p) REVERT: AM 337 MET cc_start: 0.8791 (ttm) cc_final: 0.8369 (tpp) REVERT: AM 371 ARG cc_start: 0.7992 (ttt180) cc_final: 0.7591 (ttp-170) REVERT: AO 21 THR cc_start: 0.8368 (t) cc_final: 0.7960 (m) REVERT: AO 52 LEU cc_start: 0.9057 (tp) cc_final: 0.8831 (tp) REVERT: AO 76 ILE cc_start: 0.9133 (tp) cc_final: 0.8924 (tp) REVERT: AO 153 SER cc_start: 0.7943 (m) cc_final: 0.7523 (m) outliers start: 10 outliers final: 1 residues processed: 2645 average time/residue: 0.9404 time to fit residues: 4408.3856 Evaluate side-chains 2217 residues out of total 12519 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 2215 time to evaluate : 9.405 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1443 random chunks: chunk 851 optimal weight: 30.0000 chunk 1370 optimal weight: 0.2980 chunk 836 optimal weight: 0.1980 chunk 650 optimal weight: 3.9990 chunk 952 optimal weight: 20.0000 chunk 1437 optimal weight: 9.9990 chunk 1323 optimal weight: 20.0000 chunk 1144 optimal weight: 10.0000 chunk 118 optimal weight: 7.9990 chunk 884 optimal weight: 0.9980 chunk 701 optimal weight: 3.9990 overall best weight: 1.8984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 89 GLN ** D 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 106 GLN F 318 ASN ** H 202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 202 GLN J 304 GLN ** J 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 33 HIS N 89 GLN ** N 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 133 HIS ** U 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 304 GLN ** Y 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 246 ASN 2 246 ASN 2 304 GLN ** 2 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 89 GLN 6 133 HIS ** 6 304 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 33 HIS 8 246 ASN 8 304 GLN a 89 GLN a 111 GLN B 89 GLN B 304 GLN ** g 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 89 GLN ** i 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 33 HIS k 304 GLN ** k 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 133 HIS m 246 ASN m 304 GLN ** m 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 89 GLN ** q 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 246 ASN s 304 GLN u 89 GLN u 106 GLN u 246 ASN w 246 ASN ** AC 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 89 GLN AE 133 HIS AG 246 ASN ** AG 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AM 246 ASN ** AM 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 133 HIS AO 246 ASN Total number of N/Q/H flips: 40 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7522 moved from start: 0.6165 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.053 122304 Z= 0.161 Angle : 0.616 12.830 166257 Z= 0.303 Chirality : 0.042 0.179 19227 Planarity : 0.005 0.060 20631 Dihedral : 11.284 73.348 19656 Min Nonbonded Distance : 2.129 Molprobity Statistics. All-atom Clashscore : 10.80 Ramachandran Plot: Outliers : 1.04 % Allowed : 7.60 % Favored : 91.37 % Rotamer: Outliers : 0.08 % Allowed : 0.21 % Favored : 99.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.56 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.62 (0.06), residues: 14469 helix: -0.07 (0.06), residues: 7098 sheet: -2.27 (0.17), residues: 780 loop : -3.72 (0.06), residues: 6591 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.001 TRP D 333 HIS 0.004 0.001 HIS L 33 PHE 0.017 0.001 PHE U 209 TYR 0.024 0.001 TYR u 130 ARG 0.018 0.000 ARG F 204 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28938 Ramachandran restraints generated. 14469 Oldfield, 0 Emsley, 14469 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28938 Ramachandran restraints generated. 14469 Oldfield, 0 Emsley, 14469 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2644 residues out of total 12519 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 2634 time to evaluate : 9.435 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: A 153 SER cc_start: 0.8286 (p) cc_final: 0.7921 (p) REVERT: A 167 LEU cc_start: 0.9253 (tp) cc_final: 0.9036 (tp) REVERT: A 241 LYS cc_start: 0.8625 (ttpt) cc_final: 0.8303 (ttmm) REVERT: A 347 MET cc_start: 0.7373 (mmp) cc_final: 0.6987 (tpp) REVERT: D 153 SER cc_start: 0.8279 (p) cc_final: 0.7829 (p) REVERT: D 280 MET cc_start: 0.7828 (tmm) cc_final: 0.7370 (tmm) REVERT: D 300 MET cc_start: 0.8839 (ttp) cc_final: 0.8402 (tmm) REVERT: F 153 SER cc_start: 0.8118 (m) cc_final: 0.7747 (p) REVERT: F 300 MET cc_start: 0.8759 (tmm) cc_final: 0.8426 (tmm) REVERT: F 318 ASN cc_start: 0.8182 (OUTLIER) cc_final: 0.7823 (p0) REVERT: H 198 LYS cc_start: 0.8037 (tttm) cc_final: 0.7785 (tttm) REVERT: H 288 GLU cc_start: 0.8234 (mm-30) cc_final: 0.7916 (mm-30) REVERT: H 300 MET cc_start: 0.8682 (ttp) cc_final: 0.8063 (tmm) REVERT: H 325 SER cc_start: 0.8823 (p) cc_final: 0.8565 (p) REVERT: J 176 VAL cc_start: 0.8778 (t) cc_final: 0.8492 (p) REVERT: J 347 MET cc_start: 0.7873 (mmt) cc_final: 0.7357 (mmt) REVERT: L 6 ARG cc_start: 0.7836 (mmm160) cc_final: 0.7572 (mmm-85) REVERT: L 153 SER cc_start: 0.8039 (m) cc_final: 0.7636 (p) REVERT: L 167 LEU cc_start: 0.9241 (tp) cc_final: 0.8965 (tp) REVERT: L 300 MET cc_start: 0.8566 (tmm) cc_final: 0.8286 (tmm) REVERT: N 153 SER cc_start: 0.7690 (m) cc_final: 0.7471 (m) REVERT: N 170 ILE cc_start: 0.9182 (mm) cc_final: 0.8823 (mt) REVERT: N 321 GLN cc_start: 0.7462 (tp40) cc_final: 0.6917 (tp40) REVERT: P 16 ASP cc_start: 0.6394 (m-30) cc_final: 0.6184 (m-30) REVERT: P 153 SER cc_start: 0.7808 (m) cc_final: 0.7538 (p) REVERT: P 300 MET cc_start: 0.8548 (tmm) cc_final: 0.8306 (tmm) REVERT: P 371 ARG cc_start: 0.7820 (ttp-170) cc_final: 0.7580 (ttp-170) REVERT: P 383 GLU cc_start: 0.7529 (pm20) cc_final: 0.6862 (mp0) REVERT: S 153 SER cc_start: 0.7888 (m) cc_final: 0.7646 (m) REVERT: S 175 TRP cc_start: 0.9110 (m100) cc_final: 0.8859 (m100) REVERT: S 241 LYS cc_start: 0.9027 (ttpp) cc_final: 0.8720 (ttmm) REVERT: S 300 MET cc_start: 0.8509 (tmm) cc_final: 0.8210 (tmm) REVERT: S 306 MET cc_start: 0.5994 (ptm) cc_final: 0.5629 (ptt) REVERT: S 347 MET cc_start: 0.7645 (mmp) cc_final: 0.7342 (tpp) REVERT: S 368 MET cc_start: 0.9007 (tpp) cc_final: 0.8643 (tpp) REVERT: U 329 TYR cc_start: 0.8568 (p90) cc_final: 0.8291 (p90) REVERT: W 300 MET cc_start: 0.8722 (ttp) cc_final: 0.8224 (tmm) REVERT: Y 6 ARG cc_start: 0.8075 (mmm160) cc_final: 0.7818 (mmm-85) REVERT: Y 153 SER cc_start: 0.7791 (m) cc_final: 0.7280 (p) REVERT: Y 246 ASN cc_start: 0.7803 (m-40) cc_final: 0.7523 (m110) REVERT: Y 300 MET cc_start: 0.8623 (tmm) cc_final: 0.8296 (tmm) REVERT: 0 153 SER cc_start: 0.8267 (m) cc_final: 0.8060 (m) REVERT: 0 175 TRP cc_start: 0.9106 (m100) cc_final: 0.8795 (m100) REVERT: 0 198 LYS cc_start: 0.7638 (tptm) cc_final: 0.7137 (tptm) REVERT: 0 239 ASP cc_start: 0.8083 (t70) cc_final: 0.7798 (t0) REVERT: 0 300 MET cc_start: 0.8610 (tmm) cc_final: 0.8342 (tmm) REVERT: 0 318 ASN cc_start: 0.8232 (p0) cc_final: 0.7953 (p0) REVERT: 0 329 TYR cc_start: 0.8226 (p90) cc_final: 0.7655 (p90) REVERT: 0 337 MET cc_start: 0.8981 (ttm) cc_final: 0.8757 (ttm) REVERT: 0 370 ARG cc_start: 0.7665 (mtm110) cc_final: 0.6240 (mmm160) REVERT: 2 89 GLN cc_start: 0.7396 (pp30) cc_final: 0.6996 (pp30) REVERT: 2 198 LYS cc_start: 0.7951 (tptm) cc_final: 0.7722 (tptp) REVERT: 2 302 LEU cc_start: 0.8885 (tp) cc_final: 0.8674 (tp) REVERT: 2 313 MET cc_start: 0.7893 (tpp) cc_final: 0.7318 (mmt) REVERT: 2 325 SER cc_start: 0.8840 (p) cc_final: 0.8638 (p) REVERT: 4 167 LEU cc_start: 0.9125 (tp) cc_final: 0.8804 (tp) REVERT: 4 300 MET cc_start: 0.8777 (ttp) cc_final: 0.8457 (tmm) REVERT: 4 329 TYR cc_start: 0.8393 (p90) cc_final: 0.8025 (p90) REVERT: 4 337 MET cc_start: 0.8917 (ttm) cc_final: 0.8688 (tpp) REVERT: 4 342 GLU cc_start: 0.8526 (mp0) cc_final: 0.7937 (mp0) REVERT: 4 370 ARG cc_start: 0.7818 (mtm110) cc_final: 0.7590 (mtm110) REVERT: 6 153 SER cc_start: 0.7651 (m) cc_final: 0.7223 (p) REVERT: 6 167 LEU cc_start: 0.9319 (tp) cc_final: 0.9085 (tp) REVERT: 6 300 MET cc_start: 0.8622 (ttm) cc_final: 0.8315 (tmm) REVERT: 6 337 MET cc_start: 0.9010 (ttm) cc_final: 0.8804 (ttm) REVERT: 6 371 ARG cc_start: 0.8449 (tpp80) cc_final: 0.8000 (ttp-170) REVERT: 8 153 SER cc_start: 0.8130 (m) cc_final: 0.7806 (p) REVERT: 8 167 LEU cc_start: 0.9159 (tp) cc_final: 0.8811 (tp) REVERT: 8 300 MET cc_start: 0.8884 (ttp) cc_final: 0.8274 (tmm) REVERT: 8 347 MET cc_start: 0.7805 (mmt) cc_final: 0.7578 (tpp) REVERT: a 238 LEU cc_start: 0.9287 (mm) cc_final: 0.8981 (mp) REVERT: a 300 MET cc_start: 0.8774 (ttp) cc_final: 0.8386 (tmm) REVERT: a 321 GLN cc_start: 0.6891 (tp40) cc_final: 0.6638 (tp40) REVERT: a 342 GLU cc_start: 0.8276 (mp0) cc_final: 0.7544 (mp0) REVERT: c 10 LEU cc_start: 0.8987 (tp) cc_final: 0.8710 (tp) REVERT: c 153 SER cc_start: 0.8314 (p) cc_final: 0.7919 (p) REVERT: c 167 LEU cc_start: 0.9239 (tp) cc_final: 0.8905 (tp) REVERT: c 198 LYS cc_start: 0.7332 (tppp) cc_final: 0.6863 (tttm) REVERT: c 342 GLU cc_start: 0.8068 (mp0) cc_final: 0.7855 (mp0) REVERT: B 198 LYS cc_start: 0.7227 (tptm) cc_final: 0.6785 (tptm) REVERT: B 204 ARG cc_start: 0.8941 (mmm-85) cc_final: 0.8392 (mtt-85) REVERT: B 300 MET cc_start: 0.8873 (ttp) cc_final: 0.8152 (tmm) REVERT: B 321 GLN cc_start: 0.6971 (mt0) cc_final: 0.6526 (mt0) REVERT: e 89 GLN cc_start: 0.7806 (pt0) cc_final: 0.7382 (pt0) REVERT: e 238 LEU cc_start: 0.9272 (mm) cc_final: 0.9054 (mm) REVERT: e 253 MET cc_start: 0.8265 (tpp) cc_final: 0.7935 (ttm) REVERT: e 300 MET cc_start: 0.8698 (ttp) cc_final: 0.8223 (tmm) REVERT: e 321 GLN cc_start: 0.7396 (tp-100) cc_final: 0.6112 (tp-100) REVERT: e 371 ARG cc_start: 0.8371 (tpp80) cc_final: 0.8010 (ttp-170) REVERT: g 89 GLN cc_start: 0.7842 (pp30) cc_final: 0.7396 (pp30) REVERT: g 153 SER cc_start: 0.8312 (p) cc_final: 0.7981 (p) REVERT: g 342 GLU cc_start: 0.8581 (mp0) cc_final: 0.8314 (mp0) REVERT: g 347 MET cc_start: 0.7930 (mmt) cc_final: 0.7535 (tpp) REVERT: i 241 LYS cc_start: 0.8855 (ttpt) cc_final: 0.8544 (ttmm) REVERT: i 313 MET cc_start: 0.7206 (mmt) cc_final: 0.6845 (mmt) REVERT: k 33 HIS cc_start: 0.6693 (OUTLIER) cc_final: 0.6423 (m-70) REVERT: k 89 GLN cc_start: 0.8116 (pp30) cc_final: 0.7859 (pp30) REVERT: k 153 SER cc_start: 0.7960 (p) cc_final: 0.7508 (p) REVERT: k 167 LEU cc_start: 0.9329 (tp) cc_final: 0.9094 (tp) REVERT: k 198 LYS cc_start: 0.7535 (tmtt) cc_final: 0.7196 (tmtt) REVERT: k 300 MET cc_start: 0.8701 (ttp) cc_final: 0.8248 (tmm) REVERT: k 321 GLN cc_start: 0.7264 (tp-100) cc_final: 0.6256 (tp-100) REVERT: k 337 MET cc_start: 0.8956 (ttm) cc_final: 0.8218 (tpp) REVERT: m 153 SER cc_start: 0.8266 (m) cc_final: 0.7742 (p) REVERT: m 300 MET cc_start: 0.8793 (ttp) cc_final: 0.8497 (tmm) REVERT: m 313 MET cc_start: 0.7408 (tpp) cc_final: 0.7143 (mmp) REVERT: m 342 GLU cc_start: 0.8340 (mp0) cc_final: 0.8134 (mp0) REVERT: o 6 ARG cc_start: 0.8043 (mmm160) cc_final: 0.7750 (mmm-85) REVERT: o 52 LEU cc_start: 0.9240 (tp) cc_final: 0.9038 (tp) REVERT: o 69 LEU cc_start: 0.8825 (tt) cc_final: 0.8475 (tt) REVERT: o 153 SER cc_start: 0.8268 (m) cc_final: 0.8055 (m) REVERT: o 167 LEU cc_start: 0.9170 (tp) cc_final: 0.8935 (tp) REVERT: o 198 LYS cc_start: 0.7537 (tptm) cc_final: 0.6938 (tptp) REVERT: o 213 ARG cc_start: 0.7887 (mpt180) cc_final: 0.7517 (ttt-90) REVERT: o 246 ASN cc_start: 0.7633 (m-40) cc_final: 0.7413 (m110) REVERT: o 300 MET cc_start: 0.8714 (ttp) cc_final: 0.8390 (tmm) REVERT: q 55 LEU cc_start: 0.7826 (mp) cc_final: 0.7464 (mp) REVERT: q 153 SER cc_start: 0.8032 (m) cc_final: 0.7491 (p) REVERT: q 325 SER cc_start: 0.8978 (p) cc_final: 0.8767 (p) REVERT: q 370 ARG cc_start: 0.8113 (mtm-85) cc_final: 0.7734 (mtm-85) REVERT: s 153 SER cc_start: 0.7985 (m) cc_final: 0.7615 (m) REVERT: s 204 ARG cc_start: 0.8736 (mtp85) cc_final: 0.8199 (mtt-85) REVERT: s 313 MET cc_start: 0.6942 (mmt) cc_final: 0.6517 (mmt) REVERT: s 329 TYR cc_start: 0.8445 (p90) cc_final: 0.8217 (p90) REVERT: u 10 LEU cc_start: 0.8941 (tp) cc_final: 0.8700 (tp) REVERT: u 204 ARG cc_start: 0.8858 (mmm-85) cc_final: 0.8433 (mtp85) REVERT: u 300 MET cc_start: 0.8766 (tmm) cc_final: 0.8504 (tmm) REVERT: w 10 LEU cc_start: 0.9073 (tp) cc_final: 0.8836 (tp) REVERT: w 176 VAL cc_start: 0.8888 (t) cc_final: 0.8557 (p) REVERT: w 266 LEU cc_start: 0.8560 (mt) cc_final: 0.8227 (mt) REVERT: w 325 SER cc_start: 0.9363 (t) cc_final: 0.9090 (p) REVERT: w 370 ARG cc_start: 0.7909 (mtm110) cc_final: 0.7668 (mtm110) REVERT: y 55 LEU cc_start: 0.8518 (mm) cc_final: 0.8119 (mt) REVERT: y 192 GLU cc_start: 0.8042 (tp30) cc_final: 0.7749 (tp30) REVERT: y 198 LYS cc_start: 0.7610 (tptm) cc_final: 0.7347 (tptp) REVERT: y 253 MET cc_start: 0.7984 (tpp) cc_final: 0.7462 (ttm) REVERT: y 277 ILE cc_start: 0.8588 (mm) cc_final: 0.8317 (mm) REVERT: y 300 MET cc_start: 0.8815 (ttp) cc_final: 0.8499 (tmm) REVERT: y 342 GLU cc_start: 0.8399 (mp0) cc_final: 0.8080 (mp0) REVERT: AA 10 LEU cc_start: 0.9044 (tp) cc_final: 0.8802 (tp) REVERT: AA 69 LEU cc_start: 0.8734 (tt) cc_final: 0.8376 (tt) REVERT: AA 253 MET cc_start: 0.8339 (tmm) cc_final: 0.6969 (tmm) REVERT: AA 254 ILE cc_start: 0.7193 (mm) cc_final: 0.6945 (mm) REVERT: AA 288 GLU cc_start: 0.8181 (mm-30) cc_final: 0.7930 (mm-30) REVERT: AA 306 MET cc_start: 0.6175 (ptm) cc_final: 0.5909 (ptt) REVERT: AA 321 GLN cc_start: 0.7095 (mt0) cc_final: 0.6625 (mt0) REVERT: AA 370 ARG cc_start: 0.7706 (mtm-85) cc_final: 0.7431 (mtm-85) REVERT: AC 167 LEU cc_start: 0.9390 (tp) cc_final: 0.9124 (tp) REVERT: AC 198 LYS cc_start: 0.7724 (tppt) cc_final: 0.7028 (tptp) REVERT: AC 246 ASN cc_start: 0.7217 (m-40) cc_final: 0.6996 (m110) REVERT: AC 300 MET cc_start: 0.8773 (ttp) cc_final: 0.8228 (tmm) REVERT: AC 342 GLU cc_start: 0.8605 (mp0) cc_final: 0.7971 (mp0) REVERT: AC 370 ARG cc_start: 0.7859 (mtm110) cc_final: 0.7344 (mtm180) REVERT: AE 167 LEU cc_start: 0.9393 (tp) cc_final: 0.9192 (tp) REVERT: AE 241 LYS cc_start: 0.8918 (ttpt) cc_final: 0.8592 (ttmm) REVERT: AE 347 MET cc_start: 0.7789 (mmt) cc_final: 0.7467 (tpp) REVERT: AE 370 ARG cc_start: 0.7987 (mtm110) cc_final: 0.7775 (mtm180) REVERT: AG 6 ARG cc_start: 0.8130 (mmm160) cc_final: 0.7811 (mmm-85) REVERT: AG 89 GLN cc_start: 0.8251 (pt0) cc_final: 0.7722 (mm110) REVERT: AI 82 GLU cc_start: 0.6401 (mt-10) cc_final: 0.6114 (mt-10) REVERT: AI 153 SER cc_start: 0.8325 (m) cc_final: 0.7625 (p) REVERT: AI 176 VAL cc_start: 0.9043 (t) cc_final: 0.8760 (p) REVERT: AI 347 MET cc_start: 0.7763 (mmp) cc_final: 0.7316 (tpp) REVERT: AK 61 ASN cc_start: 0.7902 (t0) cc_final: 0.7564 (t0) REVERT: AK 89 GLN cc_start: 0.8228 (pt0) cc_final: 0.7856 (pt0) REVERT: AK 153 SER cc_start: 0.7969 (m) cc_final: 0.7589 (p) REVERT: AK 193 LEU cc_start: 0.8083 (tt) cc_final: 0.7822 (tt) REVERT: AK 241 LYS cc_start: 0.9020 (ttpt) cc_final: 0.8632 (ttmm) REVERT: AK 300 MET cc_start: 0.8751 (tmm) cc_final: 0.8528 (tmm) REVERT: AK 347 MET cc_start: 0.7527 (mmp) cc_final: 0.7246 (tpp) REVERT: AM 176 VAL cc_start: 0.9043 (t) cc_final: 0.8739 (p) REVERT: AM 204 ARG cc_start: 0.8561 (mtp85) cc_final: 0.8150 (mtt-85) REVERT: AM 288 GLU cc_start: 0.8245 (mm-30) cc_final: 0.7808 (mm-30) REVERT: AM 301 ASN cc_start: 0.8733 (t0) cc_final: 0.8419 (t0) REVERT: AM 337 MET cc_start: 0.8759 (ttm) cc_final: 0.8344 (tpp) REVERT: AM 371 ARG cc_start: 0.7859 (ttt180) cc_final: 0.7586 (ttp-170) REVERT: AO 21 THR cc_start: 0.8392 (t) cc_final: 0.7981 (m) REVERT: AO 52 LEU cc_start: 0.9092 (tp) cc_final: 0.8873 (tp) REVERT: AO 69 LEU cc_start: 0.8650 (tt) cc_final: 0.8213 (tt) REVERT: AO 76 ILE cc_start: 0.9111 (tp) cc_final: 0.8906 (tp) REVERT: AO 153 SER cc_start: 0.7993 (m) cc_final: 0.7585 (m) REVERT: AO 280 MET cc_start: 0.7924 (tmm) cc_final: 0.7721 (tmm) REVERT: AO 313 MET cc_start: 0.7288 (tpp) cc_final: 0.7033 (mmt) REVERT: AO 370 ARG cc_start: 0.8041 (mtm110) cc_final: 0.7141 (mtm-85) outliers start: 10 outliers final: 3 residues processed: 2637 average time/residue: 0.9251 time to fit residues: 4309.2344 Evaluate side-chains 2215 residues out of total 12519 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 2210 time to evaluate : 9.435 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1443 random chunks: chunk 909 optimal weight: 20.0000 chunk 1219 optimal weight: 0.5980 chunk 350 optimal weight: 10.0000 chunk 1055 optimal weight: 0.0370 chunk 169 optimal weight: 20.0000 chunk 318 optimal weight: 6.9990 chunk 1146 optimal weight: 0.9990 chunk 479 optimal weight: 6.9990 chunk 1177 optimal weight: 7.9990 chunk 145 optimal weight: 0.0970 chunk 211 optimal weight: 2.9990 overall best weight: 0.9460 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 318 ASN ** H 202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 202 GLN J 318 ASN L 33 HIS N 89 GLN N 321 GLN P 106 GLN P 304 GLN ** P 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 246 ASN U 133 HIS U 304 GLN ** U 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 89 GLN 0 246 ASN 2 304 GLN ** 2 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 304 GLN ** 4 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 89 GLN 6 133 HIS 8 304 GLN a 111 GLN B 89 GLN ** B 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 33 HIS ** i 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 304 GLN ** k 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 89 GLN m 133 HIS m 246 ASN m 304 GLN ** m 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 89 GLN ** q 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** s 304 GLN u 89 GLN u 246 ASN w 246 ASN ** y 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 366 GLN AE 89 GLN AE 318 ASN AG 106 GLN AG 246 ASN ** AG 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 304 GLN ** AK 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AK 304 GLN AK 321 GLN AM 246 ASN ** AM 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 133 HIS AO 246 ASN Total number of N/Q/H flips: 42 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3627 r_free = 0.3627 target = 0.146652 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 55)----------------| | r_work = 0.3462 r_free = 0.3462 target = 0.134109 restraints weight = 200151.053| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 45)----------------| | r_work = 0.3495 r_free = 0.3495 target = 0.136544 restraints weight = 132330.428| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 36)----------------| | r_work = 0.3517 r_free = 0.3517 target = 0.138250 restraints weight = 95509.806| |-----------------------------------------------------------------------------| r_work (final): 0.3517 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7627 moved from start: 0.6211 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.052 122304 Z= 0.150 Angle : 0.608 14.128 166257 Z= 0.298 Chirality : 0.041 0.174 19227 Planarity : 0.005 0.051 20631 Dihedral : 11.250 73.331 19656 Min Nonbonded Distance : 2.116 Molprobity Statistics. All-atom Clashscore : 10.95 Ramachandran Plot: Outliers : 1.03 % Allowed : 7.66 % Favored : 91.31 % Rotamer: Outliers : 0.08 % Allowed : 0.22 % Favored : 99.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.56 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.57 (0.07), residues: 14469 helix: -0.02 (0.06), residues: 7098 sheet: -2.24 (0.17), residues: 780 loop : -3.72 (0.06), residues: 6591 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.001 TRP D 333 HIS 0.004 0.001 HIS L 33 PHE 0.019 0.001 PHE P 352 TYR 0.024 0.001 TYRAM 329 ARG 0.014 0.000 ARGAG 370 =============================================================================== Job complete usr+sys time: 56320.45 seconds wall clock time: 967 minutes 2.23 seconds (58022.23 seconds total)